Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/367651/Gau-16617.inp" -scrdir="/scratch/webmo-13362/367651/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16618. 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-Apr-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ------------- C9H8O3 exo TS ------------- 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 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 C 4 B7 3 A6 2 D5 0 C 8 B8 4 A7 3 D6 0 H 9 B9 8 A8 4 D7 0 C 9 B10 8 A9 4 D8 0 O 11 B11 9 A10 8 D9 0 C 8 B12 4 A11 3 D10 0 O 13 B13 8 A12 4 D11 0 O 11 B14 9 A13 8 D12 0 H 8 B15 4 A14 3 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.40363 B2 1.40126 B3 1.40363 B4 1.50846 B5 1.10248 B6 1.08983 B7 2.24193 B8 1.39929 B9 1.08025 B10 1.48146 B11 1.40236 B12 1.48146 B13 1.20133 B14 1.20133 B15 1.08025 B16 1.08462 B17 1.08491 B18 1.08491 B19 1.08462 A1 108.96714 A2 108.96714 A3 106.59901 A4 107.66528 A5 116.83459 A6 96.94505 A7 101.76703 A8 126.78333 A9 107.34952 A10 107.91606 A11 99.93917 A12 130.54292 A13 130.54292 A14 94.76692 A15 124.92786 A16 125.35634 A17 125.35634 A18 124.92786 D1 0. D2 18.4413 D3 84.58458 D4 -154.98077 D5 74.98335 D6 -68.91015 D7 105.17271 D8 -104.46511 D9 4.30434 D10 -179.13744 D11 -77.84539 D12 -176.39192 D13 60.22403 D14 -173.94918 D15 172.85401 D16 -172.85401 D17 173.94918 Add virtual bond connecting atoms C8 and C4 Dist= 4.24D+00. Add virtual bond connecting atoms C9 and C1 Dist= 4.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4036 estimate D2E/DX2 ! ! R2 R(1,5) 1.5085 estimate D2E/DX2 ! ! R3 R(1,9) 2.2419 estimate D2E/DX2 ! ! R4 R(1,20) 1.0846 estimate D2E/DX2 ! ! R5 R(2,3) 1.4013 estimate D2E/DX2 ! ! R6 R(2,19) 1.0849 estimate D2E/DX2 ! ! R7 R(3,4) 1.4036 estimate D2E/DX2 ! ! R8 R(3,18) 1.0849 estimate D2E/DX2 ! ! R9 R(4,5) 1.5085 estimate D2E/DX2 ! ! R10 R(4,8) 2.2419 estimate D2E/DX2 ! ! R11 R(4,17) 1.0846 estimate D2E/DX2 ! ! R12 R(5,6) 1.1025 estimate D2E/DX2 ! ! R13 R(5,7) 1.0898 estimate D2E/DX2 ! ! R14 R(8,9) 1.3993 estimate D2E/DX2 ! ! R15 R(8,13) 1.4815 estimate D2E/DX2 ! ! R16 R(8,16) 1.0803 estimate D2E/DX2 ! ! R17 R(9,10) 1.0803 estimate D2E/DX2 ! ! R18 R(9,11) 1.4815 estimate D2E/DX2 ! ! R19 R(11,12) 1.4024 estimate D2E/DX2 ! ! R20 R(11,15) 1.2013 estimate D2E/DX2 ! ! R21 R(12,13) 1.4024 estimate D2E/DX2 ! ! R22 R(13,14) 1.2013 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.599 estimate D2E/DX2 ! ! A2 A(2,1,9) 96.9451 estimate D2E/DX2 ! ! A3 A(2,1,20) 124.9279 estimate D2E/DX2 ! ! A4 A(5,1,9) 91.2769 estimate D2E/DX2 ! ! A5 A(5,1,20) 123.4664 estimate D2E/DX2 ! ! A6 A(9,1,20) 102.9044 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.9671 estimate D2E/DX2 ! ! A8 A(1,2,19) 125.2551 estimate D2E/DX2 ! ! A9 A(3,2,19) 125.3563 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.9671 estimate D2E/DX2 ! ! A11 A(2,3,18) 125.3563 estimate D2E/DX2 ! ! A12 A(4,3,18) 125.2551 estimate D2E/DX2 ! ! A13 A(3,4,5) 106.599 estimate D2E/DX2 ! ! A14 A(3,4,8) 96.9451 estimate D2E/DX2 ! ! A15 A(3,4,17) 124.9279 estimate D2E/DX2 ! ! A16 A(5,4,8) 91.2769 estimate D2E/DX2 ! ! A17 A(5,4,17) 123.4664 estimate D2E/DX2 ! ! A18 A(8,4,17) 102.9044 estimate D2E/DX2 ! ! A19 A(1,5,4) 100.1535 estimate D2E/DX2 ! ! A20 A(1,5,6) 107.6653 estimate D2E/DX2 ! ! A21 A(1,5,7) 116.8346 estimate D2E/DX2 ! ! A22 A(4,5,6) 107.6653 estimate D2E/DX2 ! ! A23 A(4,5,7) 116.8346 estimate D2E/DX2 ! ! A24 A(6,5,7) 107.08 estimate D2E/DX2 ! ! A25 A(4,8,9) 101.767 estimate D2E/DX2 ! ! A26 A(4,8,13) 99.9392 estimate D2E/DX2 ! ! A27 A(4,8,16) 94.7669 estimate D2E/DX2 ! ! A28 A(9,8,13) 107.3495 estimate D2E/DX2 ! ! A29 A(9,8,16) 126.7833 estimate D2E/DX2 ! ! A30 A(13,8,16) 119.0709 estimate D2E/DX2 ! ! A31 A(1,9,8) 101.767 estimate D2E/DX2 ! ! A32 A(1,9,10) 94.7669 estimate D2E/DX2 ! ! A33 A(1,9,11) 99.9392 estimate D2E/DX2 ! ! A34 A(8,9,10) 126.7833 estimate D2E/DX2 ! ! A35 A(8,9,11) 107.3495 estimate D2E/DX2 ! ! A36 A(10,9,11) 119.0709 estimate D2E/DX2 ! ! A37 A(9,11,12) 107.9161 estimate D2E/DX2 ! ! A38 A(9,11,15) 130.5429 estimate D2E/DX2 ! ! A39 A(12,11,15) 121.5374 estimate D2E/DX2 ! ! A40 A(11,12,13) 108.962 estimate D2E/DX2 ! ! A41 A(8,13,12) 107.9161 estimate D2E/DX2 ! ! A42 A(8,13,14) 130.5429 estimate D2E/DX2 ! ! A43 A(12,13,14) 121.5374 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 18.4413 estimate D2E/DX2 ! ! D2 D(5,1,2,19) -168.6957 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -74.9834 estimate D2E/DX2 ! ! D4 D(9,1,2,19) 97.8796 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 173.9492 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -13.1878 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -27.7847 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 84.5846 estimate D2E/DX2 ! ! D9 D(2,1,5,7) -154.9808 estimate D2E/DX2 ! ! D10 D(9,1,5,4) 69.8496 estimate D2E/DX2 ! ! D11 D(9,1,5,6) -177.781 estimate D2E/DX2 ! ! D12 D(9,1,5,7) -57.3464 estimate D2E/DX2 ! ! D13 D(20,1,5,4) 176.2596 estimate D2E/DX2 ! ! D14 D(20,1,5,6) -71.3711 estimate D2E/DX2 ! ! D15 D(20,1,5,7) 49.0636 estimate D2E/DX2 ! ! D16 D(2,1,9,8) 68.9101 estimate D2E/DX2 ! ! D17 D(2,1,9,10) -60.224 estimate D2E/DX2 ! ! D18 D(2,1,9,11) 179.1374 estimate D2E/DX2 ! ! D19 D(5,1,9,8) -37.9819 estimate D2E/DX2 ! ! D20 D(5,1,9,10) -167.1161 estimate D2E/DX2 ! ! D21 D(5,1,9,11) 72.2454 estimate D2E/DX2 ! ! D22 D(20,1,9,8) -162.8008 estimate D2E/DX2 ! ! D23 D(20,1,9,10) 68.065 estimate D2E/DX2 ! ! D24 D(20,1,9,11) -52.5735 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,18) 172.854 estimate D2E/DX2 ! ! D27 D(19,2,3,4) -172.854 estimate D2E/DX2 ! ! D28 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -18.4413 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 74.9834 estimate D2E/DX2 ! ! D31 D(2,3,4,17) -173.9492 estimate D2E/DX2 ! ! D32 D(18,3,4,5) 168.6957 estimate D2E/DX2 ! ! D33 D(18,3,4,8) -97.8796 estimate D2E/DX2 ! ! D34 D(18,3,4,17) 13.1878 estimate D2E/DX2 ! ! D35 D(3,4,5,1) 27.7847 estimate D2E/DX2 ! ! D36 D(3,4,5,6) -84.5846 estimate D2E/DX2 ! ! D37 D(3,4,5,7) 154.9808 estimate D2E/DX2 ! ! D38 D(8,4,5,1) -69.8496 estimate D2E/DX2 ! ! D39 D(8,4,5,6) 177.781 estimate D2E/DX2 ! ! D40 D(8,4,5,7) 57.3464 estimate D2E/DX2 ! ! D41 D(17,4,5,1) -176.2596 estimate D2E/DX2 ! ! D42 D(17,4,5,6) 71.3711 estimate D2E/DX2 ! ! D43 D(17,4,5,7) -49.0636 estimate D2E/DX2 ! ! D44 D(3,4,8,9) -68.9101 estimate D2E/DX2 ! ! D45 D(3,4,8,13) -179.1374 estimate D2E/DX2 ! ! D46 D(3,4,8,16) 60.224 estimate D2E/DX2 ! ! D47 D(5,4,8,9) 37.9819 estimate D2E/DX2 ! ! D48 D(5,4,8,13) -72.2454 estimate D2E/DX2 ! ! D49 D(5,4,8,16) 167.1161 estimate D2E/DX2 ! ! D50 D(17,4,8,9) 162.8008 estimate D2E/DX2 ! ! D51 D(17,4,8,13) 52.5735 estimate D2E/DX2 ! ! D52 D(17,4,8,16) -68.065 estimate D2E/DX2 ! ! D53 D(4,8,9,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,8,9,10) 105.1727 estimate D2E/DX2 ! ! D55 D(4,8,9,11) -104.4651 estimate D2E/DX2 ! ! D56 D(13,8,9,1) 104.4651 estimate D2E/DX2 ! ! D57 D(13,8,9,10) -150.3622 estimate D2E/DX2 ! ! D58 D(13,8,9,11) 0.0 estimate D2E/DX2 ! ! D59 D(16,8,9,1) -105.1727 estimate D2E/DX2 ! ! D60 D(16,8,9,10) 0.0 estimate D2E/DX2 ! ! D61 D(16,8,9,11) 150.3622 estimate D2E/DX2 ! ! D62 D(4,8,13,12) 101.4584 estimate D2E/DX2 ! ! D63 D(4,8,13,14) -77.8454 estimate D2E/DX2 ! ! D64 D(9,8,13,12) -4.3043 estimate D2E/DX2 ! ! D65 D(9,8,13,14) 176.3919 estimate D2E/DX2 ! ! D66 D(16,8,13,12) -157.3585 estimate D2E/DX2 ! ! D67 D(16,8,13,14) 23.3378 estimate D2E/DX2 ! ! D68 D(1,9,11,12) -101.4584 estimate D2E/DX2 ! ! D69 D(1,9,11,15) 77.8454 estimate D2E/DX2 ! ! D70 D(8,9,11,12) 4.3043 estimate D2E/DX2 ! ! D71 D(8,9,11,15) -176.3919 estimate D2E/DX2 ! ! D72 D(10,9,11,12) 157.3585 estimate D2E/DX2 ! ! D73 D(10,9,11,15) -23.3378 estimate D2E/DX2 ! ! D74 D(9,11,12,13) -7.0831 estimate D2E/DX2 ! ! D75 D(15,11,12,13) 173.5376 estimate D2E/DX2 ! ! D76 D(11,12,13,8) 7.0831 estimate D2E/DX2 ! ! D77 D(11,12,13,14) -173.5376 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 120. Search for a saddle point of order 1. 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 1.403627 3 6 0 1.325181 0.000000 1.859073 4 6 0 2.188070 0.000000 0.752010 5 6 0 1.371366 -0.457291 -0.430925 6 1 0 1.371559 -1.559768 -0.431488 7 1 0 1.709911 -0.136637 -1.415965 8 6 0 1.899934 2.149478 0.183717 9 6 0 0.576620 2.149478 -0.271088 10 1 0 -0.286020 2.540083 0.248743 11 6 0 0.617892 2.218544 -1.750361 12 8 0 1.961412 2.158007 -2.147740 13 6 0 2.776776 2.218544 -1.008382 14 8 0 3.972288 2.299062 -1.094798 15 8 0 -0.271904 2.299062 -2.553468 16 1 0 2.260743 2.540083 1.124031 17 1 0 3.267291 -0.093737 0.805850 18 1 0 1.633534 0.110070 2.893404 19 1 0 -0.879066 0.110070 2.029857 20 1 0 -0.884298 -0.093737 -0.620994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403627 0.000000 3 C 2.283037 1.401262 0.000000 4 C 2.313692 2.283037 1.403627 0.000000 5 C 1.508461 2.335667 2.335667 1.508461 0.000000 6 H 2.121375 2.771587 2.771587 2.121375 1.102478 7 H 2.224280 3.300388 3.300388 2.224280 1.089833 8 C 2.874675 3.117400 2.785213 2.241926 2.729910 9 C 2.241926 2.785213 3.117400 2.874675 2.729910 10 H 2.568210 2.804921 3.411913 3.581400 3.491866 11 C 2.892662 3.905299 4.295370 3.694490 3.077130 12 O 3.621728 4.595251 4.595251 3.621728 3.183613 13 C 3.694490 4.295370 3.905299 2.892662 3.077130 14 O 4.718405 5.225599 4.584563 3.446711 3.847468 15 O 3.446711 4.584563 5.225599 4.718405 3.847468 16 H 3.581400 3.411913 2.804921 2.568210 3.491866 17 H 3.366507 3.322847 2.211302 1.084621 2.292666 18 H 3.324505 2.213591 1.084914 2.214767 3.382572 19 H 2.214767 1.084914 2.213591 3.324505 3.382572 20 H 1.084621 2.211302 3.322847 3.366507 2.292666 6 7 8 9 10 6 H 0.000000 7 H 1.763230 0.000000 8 C 3.796862 2.796679 0.000000 9 C 3.796862 2.796679 1.399288 0.000000 10 H 4.474267 3.730928 2.221530 1.080252 0.000000 11 C 4.072234 2.617481 2.321434 1.481459 2.217399 12 O 4.137064 2.421598 2.332283 2.332283 3.307577 13 C 4.072234 2.617481 1.481459 2.321434 3.326330 14 O 4.700462 3.339780 2.439596 3.497347 4.471732 15 O 4.700462 3.339780 3.497347 2.439596 2.812593 16 H 4.474267 3.730928 1.080252 2.221530 2.692978 17 H 2.697045 2.713621 2.699764 3.664903 4.457958 18 H 3.729865 4.317101 3.401846 3.910276 4.072331 19 H 3.729865 4.317101 3.910276 3.401846 3.070673 20 H 2.697045 2.713621 3.664903 2.699764 2.837496 11 12 13 14 15 11 C 0.000000 12 O 1.402362 0.000000 13 C 2.282830 1.402362 0.000000 14 O 3.418804 2.274249 1.201333 0.000000 15 O 1.201333 2.274249 3.418804 4.487860 0.000000 16 H 3.326330 3.307577 2.217399 2.812593 4.471732 17 H 4.347433 3.936923 2.979712 3.136075 5.434741 18 H 5.200167 5.451117 4.580021 5.115389 6.171774 19 H 4.580021 5.451117 5.200167 6.171774 5.115389 20 H 2.979712 3.936923 4.347433 5.434741 3.136075 16 17 18 19 20 16 H 0.000000 17 H 2.837496 0.000000 18 H 3.070673 2.658680 0.000000 19 H 4.072331 4.328049 2.656854 0.000000 20 H 4.457958 4.389940 4.328049 2.658680 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445385 1.444614 1.156846 2 6 0 -0.378440 2.485454 0.700631 3 6 0 -0.378440 2.485454 -0.700631 4 6 0 0.445385 1.444614 -1.156846 5 6 0 1.333502 1.059372 0.000000 6 1 0 2.198334 1.743128 0.000000 7 1 0 1.728511 0.043644 0.000000 8 6 0 -0.964617 -0.237377 -0.699644 9 6 0 -0.964617 -0.237377 0.699644 10 1 0 -1.750007 0.125527 1.346489 11 6 0 -0.142224 -1.387694 1.141415 12 8 0 0.409489 -1.987198 0.000000 13 6 0 -0.142224 -1.387694 -1.141415 14 8 0 0.086518 -1.806429 -2.243930 15 8 0 0.086518 -1.806429 2.243930 16 1 0 -1.750007 0.125527 -1.346489 17 1 0 0.704983 1.267668 -2.194970 18 1 0 -1.009622 3.105550 -1.328427 19 1 0 -1.009622 3.105550 1.328427 20 1 0 0.704983 1.267668 2.194970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4983154 0.9637271 0.7049192 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 698.3216094259 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.48D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 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. Initial guess 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") 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") The electronic state of the initial guess is 1-A'. 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) = -573.369699437 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0091 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20355 -19.15081 -19.15081 -10.32744 -10.32743 Alpha occ. eigenvalues -- -10.23409 -10.23408 -10.22563 -10.22509 -10.21767 Alpha occ. eigenvalues -- -10.21758 -10.21705 -1.12403 -1.06128 -1.02229 Alpha occ. eigenvalues -- -0.89737 -0.81786 -0.73802 -0.73511 -0.68389 Alpha occ. eigenvalues -- -0.61545 -0.58975 -0.56916 -0.55845 -0.54586 Alpha occ. eigenvalues -- -0.50745 -0.48794 -0.46082 -0.44770 -0.43946 Alpha occ. eigenvalues -- -0.42869 -0.41740 -0.40763 -0.40401 -0.40021 Alpha occ. eigenvalues -- -0.39056 -0.38427 -0.35019 -0.31745 -0.29920 Alpha occ. eigenvalues -- -0.27604 -0.26659 -0.26067 Alpha virt. eigenvalues -- -0.07521 -0.04676 0.02744 0.04849 0.08537 Alpha virt. eigenvalues -- 0.09163 0.11427 0.12097 0.13720 0.14431 Alpha virt. eigenvalues -- 0.14720 0.14965 0.16690 0.19212 0.19305 Alpha virt. eigenvalues -- 0.20058 0.20963 0.24692 0.27761 0.28426 Alpha virt. eigenvalues -- 0.32349 0.34608 0.36862 0.40183 0.41842 Alpha virt. eigenvalues -- 0.46824 0.49370 0.50023 0.51749 0.52812 Alpha virt. eigenvalues -- 0.54646 0.56369 0.56851 0.57163 0.59062 Alpha virt. eigenvalues -- 0.59067 0.59848 0.63210 0.64540 0.64675 Alpha virt. eigenvalues -- 0.66452 0.68162 0.72235 0.72730 0.76979 Alpha virt. eigenvalues -- 0.77762 0.79630 0.80630 0.81499 0.81935 Alpha virt. eigenvalues -- 0.82102 0.82333 0.84147 0.84659 0.88108 Alpha virt. eigenvalues -- 0.88496 0.89618 0.91446 0.96504 0.97684 Alpha virt. eigenvalues -- 0.97951 1.00789 1.02845 1.05957 1.05993 Alpha virt. eigenvalues -- 1.06640 1.08978 1.13153 1.14296 1.16552 Alpha virt. eigenvalues -- 1.18916 1.21773 1.26473 1.31615 1.33823 Alpha virt. eigenvalues -- 1.36076 1.38430 1.39774 1.40348 1.42212 Alpha virt. eigenvalues -- 1.45217 1.48957 1.50310 1.52025 1.54329 Alpha virt. eigenvalues -- 1.60771 1.62688 1.70384 1.74323 1.75975 Alpha virt. eigenvalues -- 1.76719 1.78449 1.78890 1.80501 1.81714 Alpha virt. eigenvalues -- 1.83784 1.87067 1.87640 1.88525 1.92304 Alpha virt. eigenvalues -- 1.94630 1.96666 1.97641 2.00594 2.03859 Alpha virt. eigenvalues -- 2.06929 2.07314 2.09850 2.10336 2.15228 Alpha virt. eigenvalues -- 2.15620 2.16820 2.24337 2.25141 2.26798 Alpha virt. eigenvalues -- 2.28036 2.34741 2.35201 2.39207 2.39985 Alpha virt. eigenvalues -- 2.42602 2.45705 2.49384 2.56873 2.60444 Alpha virt. eigenvalues -- 2.62353 2.63649 2.64362 2.66137 2.67912 Alpha virt. eigenvalues -- 2.68809 2.74251 2.76050 2.82398 2.90200 Alpha virt. eigenvalues -- 2.90969 2.94149 2.99619 3.01459 3.14389 Alpha virt. eigenvalues -- 3.22587 4.04274 4.08920 4.15119 4.20678 Alpha virt. eigenvalues -- 4.29646 4.32549 4.38482 4.49039 4.50069 Alpha virt. eigenvalues -- 4.61754 4.62328 4.86878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067687 0.519093 -0.048639 -0.075099 0.365034 -0.030176 2 C 0.519093 4.894457 0.533206 -0.048639 -0.071072 -0.002116 3 C -0.048639 0.533206 4.894457 0.519093 -0.071072 -0.002116 4 C -0.075099 -0.048639 0.519093 5.067687 0.365034 -0.030176 5 C 0.365034 -0.071072 -0.071072 0.365034 5.123607 0.355201 6 H -0.030176 -0.002116 -0.002116 -0.030176 0.355201 0.538919 7 H -0.031476 0.004854 0.004854 -0.031476 0.365880 -0.027554 8 C -0.031704 -0.024207 -0.006277 0.094531 -0.010590 0.003096 9 C 0.094531 -0.006277 -0.024207 -0.031704 -0.010590 0.003096 10 H -0.010831 -0.004155 0.000015 0.000952 0.001457 -0.000018 11 C -0.000455 0.000752 0.000424 -0.000398 -0.003028 0.000001 12 O -0.001741 -0.000005 -0.000005 -0.001741 -0.001785 0.000076 13 C -0.000398 0.000424 0.000752 -0.000455 -0.003028 0.000001 14 O 0.000060 -0.000002 0.000073 -0.001832 -0.000581 -0.000020 15 O -0.001832 0.000073 -0.000002 0.000060 -0.000581 -0.000020 16 H 0.000952 0.000015 -0.004155 -0.010831 0.001457 -0.000018 17 H 0.005270 0.006494 -0.038435 0.367821 -0.040329 -0.000260 18 H 0.005988 -0.046463 0.370021 -0.049051 0.006345 -0.000166 19 H -0.049051 0.370021 -0.046463 0.005988 0.006345 -0.000166 20 H 0.367821 -0.038435 0.006494 0.005270 -0.040329 -0.000260 7 8 9 10 11 12 1 C -0.031476 -0.031704 0.094531 -0.010831 -0.000455 -0.001741 2 C 0.004854 -0.024207 -0.006277 -0.004155 0.000752 -0.000005 3 C 0.004854 -0.006277 -0.024207 0.000015 0.000424 -0.000005 4 C -0.031476 0.094531 -0.031704 0.000952 -0.000398 -0.001741 5 C 0.365880 -0.010590 -0.010590 0.001457 -0.003028 -0.001785 6 H -0.027554 0.003096 0.003096 -0.000018 0.000001 0.000076 7 H 0.521727 -0.005877 -0.005877 0.000100 0.001290 0.010529 8 C -0.005877 5.397589 0.362338 -0.030362 -0.032941 -0.098571 9 C -0.005877 0.362338 5.397589 0.366910 0.322078 -0.098571 10 H 0.000100 -0.030362 0.366910 0.525100 -0.029185 0.002620 11 C 0.001290 -0.032941 0.322078 -0.029185 4.325290 0.203706 12 O 0.010529 -0.098571 -0.098571 0.002620 0.203706 8.379533 13 C 0.001290 0.322078 -0.032941 0.004019 -0.020822 0.203706 14 O -0.000363 -0.074042 0.003647 -0.000033 0.000282 -0.065253 15 O -0.000363 0.003647 -0.074042 0.000186 0.610688 -0.065253 16 H 0.000100 0.366910 -0.030362 -0.002490 0.004019 0.002620 17 H -0.000961 -0.015034 0.001260 -0.000046 0.000075 0.000016 18 H -0.000106 -0.000121 -0.000206 -0.000008 0.000002 0.000000 19 H -0.000106 -0.000206 -0.000121 0.000797 -0.000036 0.000000 20 H -0.000961 0.001260 -0.015034 -0.000125 0.000381 0.000016 13 14 15 16 17 18 1 C -0.000398 0.000060 -0.001832 0.000952 0.005270 0.005988 2 C 0.000424 -0.000002 0.000073 0.000015 0.006494 -0.046463 3 C 0.000752 0.000073 -0.000002 -0.004155 -0.038435 0.370021 4 C -0.000455 -0.001832 0.000060 -0.010831 0.367821 -0.049051 5 C -0.003028 -0.000581 -0.000581 0.001457 -0.040329 0.006345 6 H 0.000001 -0.000020 -0.000020 -0.000018 -0.000260 -0.000166 7 H 0.001290 -0.000363 -0.000363 0.000100 -0.000961 -0.000106 8 C 0.322078 -0.074042 0.003647 0.366910 -0.015034 -0.000121 9 C -0.032941 0.003647 -0.074042 -0.030362 0.001260 -0.000206 10 H 0.004019 -0.000033 0.000186 -0.002490 -0.000046 -0.000008 11 C -0.020822 0.000282 0.610688 0.004019 0.000075 0.000002 12 O 0.203706 -0.065253 -0.065253 0.002620 0.000016 0.000000 13 C 4.325290 0.610688 0.000282 -0.029185 0.000381 -0.000036 14 O 0.610688 7.972964 -0.000028 0.000186 0.002589 0.000000 15 O 0.000282 -0.000028 7.972964 -0.000033 0.000001 0.000000 16 H -0.029185 0.000186 -0.000033 0.525100 -0.000125 0.000797 17 H 0.000381 0.002589 0.000001 -0.000125 0.543357 -0.003384 18 H -0.000036 0.000000 0.000000 0.000797 -0.003384 0.571174 19 H 0.000002 0.000000 0.000000 -0.000008 -0.000111 -0.003120 20 H 0.000075 0.000001 0.002589 -0.000046 -0.000122 -0.000111 19 20 1 C -0.049051 0.367821 2 C 0.370021 -0.038435 3 C -0.046463 0.006494 4 C 0.005988 0.005270 5 C 0.006345 -0.040329 6 H -0.000166 -0.000260 7 H -0.000106 -0.000961 8 C -0.000206 0.001260 9 C -0.000121 -0.015034 10 H 0.000797 -0.000125 11 C -0.000036 0.000381 12 O 0.000000 0.000016 13 C 0.000002 0.000075 14 O 0.000000 0.000001 15 O 0.000000 0.002589 16 H -0.000008 -0.000046 17 H -0.000111 -0.000122 18 H -0.003120 -0.000111 19 H 0.571174 -0.003384 20 H -0.003384 0.543357 Mulliken charges: 1 1 C -0.145033 2 C -0.088019 3 C -0.088019 4 C -0.145033 5 C -0.337373 6 H 0.192671 7 H 0.194496 8 C -0.221517 9 C -0.221517 10 H 0.175094 11 C 0.617876 12 O -0.469898 13 C 0.617876 14 O -0.448336 15 O -0.448336 16 H 0.175094 17 H 0.171543 18 H 0.148443 19 H 0.148443 20 H 0.171543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026510 2 C 0.060424 3 C 0.060424 4 C 0.026510 5 C 0.049794 8 C -0.046423 9 C -0.046423 11 C 0.617876 12 O -0.469898 13 C 0.617876 14 O -0.448336 15 O -0.448336 Electronic spatial extent (au): = 1673.5474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3090 Y= 5.7560 Z= 0.0000 Tot= 5.9029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9057 YY= -73.1786 ZZ= -75.9463 XY= 1.3032 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7712 YY= -2.5017 ZZ= -5.2695 XY= 1.3032 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8458 YYY= 7.2202 ZZZ= 0.0000 XYY= -12.1122 XXY= -2.0800 XXZ= 0.0000 XZZ= -2.8280 YZZ= 27.0516 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.4250 YYYY= -1185.1275 ZZZZ= -742.0265 XXXY= -2.5476 XXXZ= 0.0000 YYYX= -19.4248 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.0689 XXZZ= -148.2280 YYZZ= -342.8091 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3165 N-N= 6.983216094259D+02 E-N=-2.733258310429D+03 KE= 5.682091292307D+02 Symmetry A' KE= 3.399857630736D+02 Symmetry A" KE= 2.282233661571D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000018982 0.000057312 -0.000037963 2 6 -0.000000205 -0.000083357 0.000006519 3 6 -0.000003846 -0.000083357 0.000005268 4 6 0.000008366 0.000057312 -0.000041611 5 6 -0.000018135 0.000031561 0.000052766 6 1 0.000015179 0.000001624 -0.000044165 7 1 0.000006966 0.000000384 -0.000020268 8 6 0.000516534 -0.000035734 0.000187227 9 6 -0.000522498 -0.000035734 -0.000169873 10 1 0.000014784 0.000028400 0.000017640 11 6 0.000027924 0.000001235 0.000043192 12 8 0.000007564 -0.000039120 -0.000022010 13 6 -0.000048577 0.000001235 0.000016900 14 8 -0.000007600 0.000045381 0.000022370 15 8 -0.000007758 0.000045381 0.000022316 16 1 -0.000022504 0.000028400 0.000004824 17 1 0.000001205 -0.000042124 -0.000015126 18 1 -0.000001250 0.000031663 -0.000009002 19 1 0.000006520 0.000031663 -0.000006332 20 1 0.000008349 -0.000042124 -0.000012671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522498 RMS 0.000104772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374766 RMS 0.000037485 Search for a saddle point. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00865 0.01125 0.01148 0.01380 0.01657 Eigenvalues --- 0.02069 0.02072 0.02370 0.03005 0.03385 Eigenvalues --- 0.03508 0.03951 0.04049 0.04484 0.05121 Eigenvalues --- 0.05687 0.06401 0.06561 0.06855 0.06915 Eigenvalues --- 0.06983 0.07154 0.08042 0.09637 0.10142 Eigenvalues --- 0.10711 0.13363 0.13447 0.15700 0.15846 Eigenvalues --- 0.16427 0.21137 0.24998 0.24998 0.25942 Eigenvalues --- 0.27935 0.32243 0.33067 0.33410 0.34832 Eigenvalues --- 0.35407 0.35407 0.35442 0.35442 0.35957 Eigenvalues --- 0.35964 0.35964 0.38504 0.41072 0.43890 Eigenvalues --- 0.43957 0.45097 1.04156 1.04156 Eigenvectors required to have negative eigenvalues: D23 D52 D24 D51 D22 1 0.20050 0.20050 0.19791 0.19791 0.19762 D50 D17 D46 D18 D45 1 0.19762 0.19605 0.19605 0.19347 0.19347 RFO step: Lambda0=8.650685483D-03 Lambda=-1.02867641D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034869 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.74D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65247 0.00002 0.00000 0.00003 0.00003 2.65250 R2 2.85058 0.00001 0.00000 -0.00004 -0.00004 2.85054 R3 4.23663 -0.00002 0.00000 -0.00025 -0.00025 4.23637 R4 2.04964 0.00000 0.00000 0.00001 0.00001 2.04964 R5 2.64800 0.00003 0.00000 0.00002 0.00002 2.64802 R6 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R7 2.65247 0.00002 0.00000 0.00003 0.00003 2.65250 R8 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R9 2.85058 0.00001 0.00000 -0.00004 -0.00004 2.85054 R10 4.23663 -0.00002 0.00000 -0.00025 -0.00025 4.23637 R11 2.04964 0.00000 0.00000 0.00001 0.00001 2.04964 R12 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 R13 2.05949 0.00001 0.00000 0.00003 0.00003 2.05952 R14 2.64427 0.00037 0.00000 0.00101 0.00101 2.64528 R15 2.79955 -0.00005 0.00000 -0.00010 -0.00010 2.79945 R16 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.79955 -0.00005 0.00000 -0.00010 -0.00010 2.79945 R19 2.65008 0.00005 0.00000 0.00004 0.00004 2.65012 R20 2.27019 0.00000 0.00000 0.00000 0.00000 2.27019 R21 2.65008 0.00005 0.00000 0.00004 0.00004 2.65012 R22 2.27019 0.00000 0.00000 0.00000 0.00000 2.27019 A1 1.86050 -0.00002 0.00000 -0.00001 -0.00002 1.86049 A2 1.69201 -0.00001 0.00000 -0.00006 -0.00006 1.69196 A3 2.18040 0.00002 0.00000 0.00006 0.00006 2.18046 A4 1.59308 0.00003 0.00000 0.00000 0.00000 1.59308 A5 2.15490 -0.00001 0.00000 -0.00012 -0.00012 2.15478 A6 1.79602 -0.00001 0.00000 0.00020 0.00020 1.79622 A7 1.90184 0.00001 0.00000 0.00002 0.00002 1.90186 A8 2.18611 0.00000 0.00000 -0.00006 -0.00006 2.18605 A9 2.18788 0.00000 0.00000 -0.00006 -0.00006 2.18782 A10 1.90184 0.00001 0.00000 0.00002 0.00002 1.90186 A11 2.18788 0.00000 0.00000 -0.00006 -0.00006 2.18782 A12 2.18611 0.00000 0.00000 -0.00006 -0.00006 2.18605 A13 1.86050 -0.00002 0.00000 -0.00001 -0.00002 1.86049 A14 1.69201 -0.00001 0.00000 -0.00006 -0.00006 1.69196 A15 2.18040 0.00002 0.00000 0.00006 0.00006 2.18046 A16 1.59308 0.00003 0.00000 0.00000 0.00000 1.59308 A17 2.15490 -0.00001 0.00000 -0.00012 -0.00012 2.15478 A18 1.79602 -0.00001 0.00000 0.00020 0.00020 1.79622 A19 1.74801 0.00003 0.00000 0.00011 0.00011 1.74812 A20 1.87911 -0.00001 0.00000 0.00008 0.00008 1.87919 A21 2.03915 -0.00001 0.00000 -0.00001 -0.00001 2.03914 A22 1.87911 -0.00001 0.00000 0.00008 0.00008 1.87919 A23 2.03915 -0.00001 0.00000 -0.00001 -0.00001 2.03914 A24 1.86890 -0.00001 0.00000 -0.00022 -0.00022 1.86868 A25 1.77617 -0.00004 0.00000 -0.00009 -0.00009 1.77608 A26 1.74427 0.00002 0.00000 0.00002 0.00002 1.74428 A27 1.65399 0.00003 0.00000 0.00041 0.00041 1.65440 A28 1.87360 -0.00004 0.00000 -0.00017 -0.00017 1.87343 A29 2.21279 0.00001 0.00000 -0.00013 -0.00013 2.21265 A30 2.07818 0.00002 0.00000 0.00012 0.00012 2.07830 A31 1.77617 -0.00004 0.00000 -0.00009 -0.00009 1.77608 A32 1.65399 0.00003 0.00000 0.00041 0.00041 1.65440 A33 1.74427 0.00002 0.00000 0.00002 0.00002 1.74428 A34 2.21279 0.00001 0.00000 -0.00013 -0.00013 2.21265 A35 1.87360 -0.00004 0.00000 -0.00017 -0.00017 1.87343 A36 2.07818 0.00002 0.00000 0.00012 0.00012 2.07830 A37 1.88349 0.00002 0.00000 0.00010 0.00010 1.88359 A38 2.27840 -0.00002 0.00000 -0.00011 -0.00011 2.27830 A39 2.12123 0.00001 0.00000 0.00001 0.00002 2.12124 A40 1.90175 0.00004 0.00000 -0.00001 -0.00001 1.90173 A41 1.88349 0.00002 0.00000 0.00010 0.00010 1.88359 A42 2.27840 -0.00002 0.00000 -0.00011 -0.00011 2.27830 A43 2.12123 0.00001 0.00000 0.00001 0.00002 2.12124 D1 0.32186 -0.00001 0.00000 -0.00014 -0.00014 0.32172 D2 -2.94430 -0.00001 0.00000 -0.00099 -0.00099 -2.94528 D3 -1.30871 -0.00004 0.00000 -0.00012 -0.00012 -1.30882 D4 1.70832 -0.00004 0.00000 -0.00097 -0.00097 1.70735 D5 3.03599 -0.00003 0.00000 -0.00035 -0.00035 3.03564 D6 -0.23017 -0.00003 0.00000 -0.00120 -0.00120 -0.23137 D7 -0.48494 0.00001 0.00000 0.00019 0.00019 -0.48475 D8 1.47628 0.00001 0.00000 0.00034 0.00034 1.47662 D9 -2.70492 -0.00001 0.00000 0.00012 0.00012 -2.70481 D10 1.21911 0.00001 0.00000 0.00013 0.00013 1.21923 D11 -3.10286 0.00001 0.00000 0.00029 0.00029 -3.10258 D12 -1.00088 -0.00001 0.00000 0.00006 0.00006 -1.00083 D13 3.07631 0.00001 0.00000 0.00034 0.00034 3.07665 D14 -1.24566 0.00002 0.00000 0.00050 0.00050 -1.24516 D15 0.85632 0.00000 0.00000 0.00027 0.00027 0.85659 D16 1.20271 0.00000 0.00000 0.00001 0.00001 1.20272 D17 -1.05111 0.00000 0.00000 0.00004 0.00004 -1.05107 D18 3.12654 -0.00004 0.00000 -0.00019 -0.00019 3.12635 D19 -0.66291 0.00002 0.00000 0.00003 0.00003 -0.66288 D20 -2.91673 0.00001 0.00000 0.00006 0.00006 -2.91667 D21 1.26092 -0.00002 0.00000 -0.00017 -0.00017 1.26075 D22 -2.84141 0.00002 0.00000 0.00012 0.00012 -2.84129 D23 1.18796 0.00001 0.00000 0.00015 0.00015 1.18811 D24 -0.91758 -0.00003 0.00000 -0.00008 -0.00008 -0.91766 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.01687 0.00000 0.00000 -0.00085 -0.00085 3.01602 D27 -3.01687 0.00000 0.00000 0.00085 0.00085 -3.01602 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.32186 0.00001 0.00000 0.00014 0.00014 -0.32172 D30 1.30871 0.00004 0.00000 0.00012 0.00012 1.30882 D31 -3.03599 0.00003 0.00000 0.00035 0.00035 -3.03564 D32 2.94430 0.00001 0.00000 0.00099 0.00099 2.94528 D33 -1.70832 0.00004 0.00000 0.00097 0.00097 -1.70735 D34 0.23017 0.00003 0.00000 0.00120 0.00120 0.23137 D35 0.48494 -0.00001 0.00000 -0.00019 -0.00019 0.48475 D36 -1.47628 -0.00001 0.00000 -0.00034 -0.00034 -1.47662 D37 2.70492 0.00001 0.00000 -0.00012 -0.00012 2.70481 D38 -1.21911 -0.00001 0.00000 -0.00013 -0.00013 -1.21923 D39 3.10286 -0.00001 0.00000 -0.00029 -0.00029 3.10258 D40 1.00088 0.00001 0.00000 -0.00006 -0.00006 1.00083 D41 -3.07631 -0.00001 0.00000 -0.00034 -0.00034 -3.07665 D42 1.24566 -0.00002 0.00000 -0.00050 -0.00050 1.24516 D43 -0.85632 0.00000 0.00000 -0.00027 -0.00027 -0.85659 D44 -1.20271 0.00000 0.00000 -0.00001 -0.00001 -1.20272 D45 -3.12654 0.00004 0.00000 0.00019 0.00019 -3.12635 D46 1.05111 0.00000 0.00000 -0.00004 -0.00004 1.05107 D47 0.66291 -0.00002 0.00000 -0.00003 -0.00003 0.66288 D48 -1.26092 0.00002 0.00000 0.00017 0.00017 -1.26075 D49 2.91673 -0.00001 0.00000 -0.00006 -0.00006 2.91667 D50 2.84141 -0.00002 0.00000 -0.00012 -0.00012 2.84129 D51 0.91758 0.00003 0.00000 0.00008 0.00008 0.91766 D52 -1.18796 -0.00001 0.00000 -0.00015 -0.00015 -1.18811 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.83561 0.00001 0.00000 0.00040 0.00040 1.83601 D55 -1.82326 0.00000 0.00000 0.00007 0.00007 -1.82319 D56 1.82326 0.00000 0.00000 -0.00007 -0.00007 1.82319 D57 -2.62432 0.00001 0.00000 0.00034 0.00034 -2.62398 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.83561 -0.00001 0.00000 -0.00040 -0.00040 -1.83601 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.62432 -0.00001 0.00000 -0.00034 -0.00034 2.62398 D62 1.77078 -0.00004 0.00000 -0.00081 -0.00081 1.76997 D63 -1.35866 -0.00005 0.00000 -0.00132 -0.00132 -1.35998 D64 -0.07512 0.00000 0.00000 -0.00067 -0.00067 -0.07580 D65 3.07862 -0.00001 0.00000 -0.00118 -0.00118 3.07744 D66 -2.74642 0.00001 0.00000 -0.00029 -0.00029 -2.74671 D67 0.40732 0.00001 0.00000 -0.00080 -0.00080 0.40652 D68 -1.77078 0.00004 0.00000 0.00081 0.00081 -1.76997 D69 1.35866 0.00005 0.00000 0.00132 0.00132 1.35998 D70 0.07512 0.00000 0.00000 0.00067 0.00067 0.07580 D71 -3.07862 0.00001 0.00000 0.00118 0.00118 -3.07744 D72 2.74642 -0.00001 0.00000 0.00029 0.00029 2.74671 D73 -0.40732 -0.00001 0.00000 0.00080 0.00080 -0.40652 D74 -0.12362 -0.00001 0.00000 -0.00112 -0.00112 -0.12474 D75 3.02880 -0.00001 0.00000 -0.00157 -0.00157 3.02723 D76 0.12362 0.00001 0.00000 0.00112 0.00112 0.12474 D77 -3.02880 0.00001 0.00000 0.00157 0.00157 -3.02723 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-5.143355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000027 -0.000151 -0.000041 2 6 0 0.000003 -0.000115 1.403602 3 6 0 1.325193 -0.000115 1.859052 4 6 0 2.188117 -0.000151 0.751994 5 6 0 1.371376 -0.457273 -0.430956 6 1 0 1.371686 -1.559752 -0.431857 7 1 0 1.709915 -0.136502 -1.415978 8 6 0 1.900145 2.149267 0.183921 9 6 0 0.576328 2.149267 -0.271057 10 1 0 -0.286187 2.540174 0.248759 11 6 0 0.617849 2.218331 -1.750269 12 8 0 1.961363 2.156893 -2.147599 13 6 0 2.776753 2.218331 -1.008283 14 8 0 3.972186 2.299933 -1.094765 15 8 0 -0.271843 2.299933 -2.553379 16 1 0 2.260864 2.540174 1.124146 17 1 0 3.267316 -0.094200 0.805777 18 1 0 1.633517 0.110733 2.893309 19 1 0 -0.878995 0.110733 2.029793 20 1 0 -0.884272 -0.094200 -0.621067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403643 0.000000 3 C 2.283076 1.401272 0.000000 4 C 2.313769 2.283076 1.403643 0.000000 5 C 1.508441 2.335650 2.335650 1.508441 0.000000 6 H 2.121418 2.771803 2.771803 2.121418 1.102480 7 H 2.224269 3.300369 3.300369 2.224269 1.089849 8 C 2.874803 3.117372 2.785045 2.241792 2.729784 9 C 2.241792 2.785045 3.117372 2.874803 2.729784 10 H 2.568470 2.805109 3.412134 3.581714 3.492022 11 C 2.892530 3.905143 4.295234 3.694417 3.076889 12 O 3.621035 4.594633 4.594633 3.621035 3.182580 13 C 3.694417 4.295234 3.905143 2.892530 3.076889 14 O 4.718822 5.225925 4.584956 3.447290 3.847991 15 O 3.447290 4.584956 5.225925 4.718822 3.847991 16 H 3.581714 3.412134 2.805109 2.568470 3.492022 17 H 3.366558 3.322888 2.211353 1.084624 2.292578 18 H 3.324491 2.213568 1.084914 2.214748 3.382615 19 H 2.214748 1.084914 2.213568 3.324491 3.382615 20 H 1.084624 2.211353 3.322888 3.366558 2.292578 6 7 8 9 10 6 H 0.000000 7 H 1.763103 0.000000 8 C 3.796745 2.796535 0.000000 9 C 3.796745 2.796535 1.399821 0.000000 10 H 4.474503 3.731001 2.221950 1.080254 0.000000 11 C 4.071903 2.617174 2.321669 1.481405 2.217426 12 O 4.135812 2.420364 2.332336 2.332336 3.307706 13 C 4.071903 2.617174 1.481405 2.321669 3.326460 14 O 4.700980 3.340249 2.439486 3.497578 4.471746 15 O 4.700980 3.340249 3.497578 2.439486 2.812455 16 H 4.474503 3.731001 1.080254 2.221950 2.693282 17 H 2.696848 2.713573 2.699816 3.665261 4.458428 18 H 3.730389 4.317050 3.401102 3.909793 4.071989 19 H 3.730389 4.317050 3.909793 3.401102 3.070128 20 H 2.696848 2.713573 3.665261 2.699816 2.837998 11 12 13 14 15 11 C 0.000000 12 O 1.402382 0.000000 13 C 2.282851 1.402382 0.000000 14 O 3.418760 2.274275 1.201332 0.000000 15 O 1.201332 2.274275 3.418760 4.487688 0.000000 16 H 3.326460 3.307706 2.217426 2.812455 4.471746 17 H 4.347510 3.936415 2.979810 3.137001 5.435205 18 H 5.199651 5.450231 4.579452 5.115340 6.171662 19 H 4.579452 5.450231 5.199651 6.171662 5.115340 20 H 2.979810 3.936415 4.347510 5.435205 3.137001 16 17 18 19 20 16 H 0.000000 17 H 2.837998 0.000000 18 H 3.070128 2.658776 0.000000 19 H 4.071989 4.328060 2.656761 0.000000 20 H 4.458428 4.389939 4.328060 2.658776 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445452 1.444657 1.156885 2 6 0 -0.378457 2.485438 0.700636 3 6 0 -0.378457 2.485438 -0.700636 4 6 0 0.445452 1.444657 -1.156885 5 6 0 1.333458 1.059353 0.000000 6 1 0 2.198479 1.742873 0.000000 7 1 0 1.728415 0.043587 0.000000 8 6 0 -0.964514 -0.237247 -0.699910 9 6 0 -0.964514 -0.237247 0.699910 10 1 0 -1.750125 0.125387 1.346641 11 6 0 -0.142046 -1.387539 1.141426 12 8 0 0.410373 -1.986419 0.000000 13 6 0 -0.142046 -1.387539 -1.141426 14 8 0 0.085889 -1.806964 -2.243844 15 8 0 0.085889 -1.806964 2.243844 16 1 0 -1.750125 0.125387 -1.346641 17 1 0 0.705334 1.267881 -2.194970 18 1 0 -1.010243 3.104973 -1.328380 19 1 0 -1.010243 3.104973 1.328380 20 1 0 0.705334 1.267881 2.194970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4982835 0.9637246 0.7049249 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 698.3184838236 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.48D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Initial guess 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") 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") 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) = -573.369700048 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000055740 0.000090459 -0.000055382 2 6 0.000029146 -0.000038490 0.000038625 3 6 -0.000046733 -0.000038490 0.000012546 4 6 -0.000009917 0.000090459 -0.000077947 5 6 -0.000006395 -0.000038624 0.000018607 6 1 0.000010340 -0.000003742 -0.000030087 7 1 0.000001360 0.000002821 -0.000003956 8 6 0.000135368 -0.000086927 0.000062193 9 6 -0.000145001 -0.000086927 -0.000034166 10 1 0.000015230 0.000030056 0.000014106 11 6 0.000018231 0.000053562 0.000050829 12 8 0.000006153 -0.000016774 -0.000017904 13 6 -0.000045627 0.000053562 0.000028882 14 8 0.000002951 0.000008903 0.000009109 15 8 -0.000007927 0.000008903 0.000005371 16 1 -0.000020684 0.000030056 0.000001763 17 1 0.000000312 -0.000026650 -0.000008502 18 1 -0.000001966 -0.000002754 -0.000004696 19 1 0.000004438 -0.000002754 -0.000002495 20 1 0.000004981 -0.000026650 -0.000006898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145001 RMS 0.000043901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072084 RMS 0.000012747 Search for a saddle point. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00848 0.00865 0.01148 0.01352 0.01742 Eigenvalues --- 0.01861 0.02069 0.02370 0.03005 0.03398 Eigenvalues --- 0.03508 0.03914 0.03951 0.04484 0.05261 Eigenvalues --- 0.05684 0.06401 0.06577 0.06855 0.06918 Eigenvalues --- 0.06983 0.07154 0.08042 0.09584 0.10142 Eigenvalues --- 0.10693 0.13363 0.13488 0.15700 0.15847 Eigenvalues --- 0.16427 0.21067 0.24996 0.24998 0.25922 Eigenvalues --- 0.27935 0.32243 0.33061 0.33410 0.34833 Eigenvalues --- 0.35407 0.35407 0.35442 0.35442 0.35687 Eigenvalues --- 0.35964 0.35964 0.38504 0.41082 0.43676 Eigenvalues --- 0.43957 0.45131 1.04156 1.04157 Eigenvectors required to have negative eigenvalues: D74 D76 D70 D64 D68 1 0.41381 -0.41381 -0.25191 0.25191 -0.25073 D62 D77 D75 D72 D66 1 0.25073 -0.24013 0.24013 -0.17687 0.17686 RFO step: Lambda0=8.483266323D-03 Lambda=-1.78407035D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.009 Iteration 1 RMS(Cart)= 0.05321180 RMS(Int)= 0.04796093 Iteration 2 RMS(Cart)= 0.02899073 RMS(Int)= 0.01028454 Iteration 3 RMS(Cart)= 0.00492758 RMS(Int)= 0.00821418 Iteration 4 RMS(Cart)= 0.00010355 RMS(Int)= 0.00821305 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.00821305 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00821305 ClnCor: largest displacement from symmetrization is 3.18D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65250 0.00003 0.00000 -0.01502 -0.01273 2.63978 R2 2.85054 -0.00001 0.00000 0.00956 0.00625 2.85679 R3 4.23637 -0.00004 0.00000 0.14356 0.14301 4.37938 R4 2.04964 0.00000 0.00000 -0.00012 -0.00012 2.04953 R5 2.64802 -0.00004 0.00000 0.01448 0.02143 2.66945 R6 2.05019 0.00000 0.00000 -0.00051 -0.00051 2.04969 R7 2.65250 0.00003 0.00000 -0.01502 -0.01273 2.63978 R8 2.05019 0.00000 0.00000 -0.00051 -0.00051 2.04969 R9 2.85054 -0.00001 0.00000 0.00956 0.00625 2.85679 R10 4.23637 -0.00004 0.00000 0.14356 0.14301 4.37938 R11 2.04964 0.00000 0.00000 -0.00012 -0.00012 2.04953 R12 2.08338 0.00001 0.00000 -0.00379 -0.00379 2.07960 R13 2.05952 0.00000 0.00000 0.00260 0.00260 2.06212 R14 2.64528 0.00007 0.00000 -0.03934 -0.04252 2.60276 R15 2.79945 -0.00003 0.00000 0.01170 0.01155 2.81100 R16 2.04138 0.00000 0.00000 0.00029 0.00028 2.04167 R17 2.04138 0.00000 0.00000 0.00029 0.00028 2.04167 R18 2.79945 -0.00003 0.00000 0.01170 0.01155 2.81100 R19 2.65012 0.00001 0.00000 0.00022 0.00063 2.65075 R20 2.27019 0.00001 0.00000 -0.00109 -0.00108 2.26910 R21 2.65012 0.00001 0.00000 0.00022 0.00063 2.65075 R22 2.27019 0.00001 0.00000 -0.00109 -0.00108 2.26910 A1 1.86049 0.00000 0.00000 0.00667 0.00565 1.86613 A2 1.69196 -0.00001 0.00000 0.00183 0.00027 1.69222 A3 2.18046 0.00000 0.00000 0.00860 0.00940 2.18986 A4 1.59308 0.00002 0.00000 -0.04569 -0.04509 1.54799 A5 2.15478 -0.00001 0.00000 0.02695 0.02203 2.17681 A6 1.79622 0.00000 0.00000 -0.04848 -0.04707 1.74915 A7 1.90186 0.00000 0.00000 0.00687 0.00519 1.90705 A8 2.18605 0.00000 0.00000 0.00210 -0.00294 2.18311 A9 2.18782 0.00000 0.00000 0.00978 0.00470 2.19252 A10 1.90186 0.00000 0.00000 0.00687 0.00519 1.90705 A11 2.18782 0.00000 0.00000 0.00978 0.00470 2.19252 A12 2.18605 0.00000 0.00000 0.00210 -0.00294 2.18311 A13 1.86049 0.00000 0.00000 0.00667 0.00565 1.86613 A14 1.69196 -0.00001 0.00000 0.00182 0.00027 1.69222 A15 2.18046 0.00000 0.00000 0.00860 0.00940 2.18986 A16 1.59308 0.00002 0.00000 -0.04569 -0.04509 1.54799 A17 2.15478 -0.00001 0.00000 0.02695 0.02203 2.17681 A18 1.79622 0.00000 0.00000 -0.04848 -0.04707 1.74915 A19 1.74812 -0.00001 0.00000 0.01341 0.01616 1.76428 A20 1.87919 0.00001 0.00000 -0.02669 -0.02647 1.85272 A21 2.03914 0.00000 0.00000 0.00711 0.00522 2.04436 A22 1.87919 0.00001 0.00000 -0.02669 -0.02647 1.85272 A23 2.03914 0.00000 0.00000 0.00711 0.00522 2.04436 A24 1.86868 -0.00001 0.00000 0.01884 0.01939 1.88807 A25 1.77608 -0.00001 0.00000 0.00241 0.00272 1.77879 A26 1.74428 0.00001 0.00000 -0.02400 -0.01677 1.72752 A27 1.65440 0.00002 0.00000 -0.07058 -0.07155 1.58285 A28 1.87343 -0.00001 0.00000 0.01772 0.00246 1.87590 A29 2.21265 0.00000 0.00000 0.03557 0.03827 2.25092 A30 2.07830 0.00001 0.00000 -0.00416 0.00132 2.07962 A31 1.77608 -0.00001 0.00000 0.00241 0.00272 1.77879 A32 1.65440 0.00002 0.00000 -0.07058 -0.07155 1.58285 A33 1.74428 0.00001 0.00000 -0.02400 -0.01677 1.72752 A34 2.21265 0.00000 0.00000 0.03557 0.03827 2.25092 A35 1.87343 -0.00001 0.00000 0.01772 0.00246 1.87590 A36 2.07830 0.00001 0.00000 -0.00416 0.00132 2.07962 A37 1.88359 0.00001 0.00000 0.00225 -0.04350 1.84008 A38 2.27830 -0.00001 0.00000 0.00127 0.00984 2.28814 A39 2.12124 -0.00001 0.00000 -0.00094 0.00783 2.12907 A40 1.90173 -0.00001 0.00000 0.04025 -0.01515 1.88658 A41 1.88359 0.00001 0.00000 0.00225 -0.04350 1.84008 A42 2.27830 -0.00001 0.00000 0.00127 0.00984 2.28814 A43 2.12124 -0.00001 0.00000 -0.00094 0.00783 2.12907 D1 0.32172 0.00001 0.00000 -0.04180 -0.04246 0.27927 D2 -2.94528 0.00000 0.00000 0.11586 0.11563 -2.82965 D3 -1.30882 -0.00001 0.00000 0.00481 0.00418 -1.30464 D4 1.70735 -0.00002 0.00000 0.16248 0.16228 1.86963 D5 3.03564 -0.00001 0.00000 0.06215 0.06071 3.09635 D6 -0.23137 -0.00001 0.00000 0.21981 0.21881 -0.01257 D7 -0.48475 -0.00001 0.00000 0.06307 0.06289 -0.42186 D8 1.47662 0.00000 0.00000 0.03069 0.03191 1.50853 D9 -2.70481 0.00000 0.00000 0.03933 0.04008 -2.66473 D10 1.21923 -0.00001 0.00000 0.05152 0.04969 1.26892 D11 -3.10258 0.00000 0.00000 0.01913 0.01871 -3.08387 D12 -1.00083 -0.00001 0.00000 0.02778 0.02689 -0.97394 D13 3.07665 0.00000 0.00000 -0.03345 -0.03548 3.04117 D14 -1.24516 0.00001 0.00000 -0.06583 -0.06646 -1.31162 D15 0.85659 0.00001 0.00000 -0.05719 -0.05829 0.79831 D16 1.20272 0.00001 0.00000 -0.00818 -0.00607 1.19665 D17 -1.05107 0.00001 0.00000 -0.02274 -0.02454 -1.07561 D18 3.12635 0.00000 0.00000 0.00428 -0.00756 3.11880 D19 -0.66288 0.00000 0.00000 -0.00889 -0.00603 -0.66891 D20 -2.91667 0.00000 0.00000 -0.02346 -0.02450 -2.94117 D21 1.26075 -0.00001 0.00000 0.00356 -0.00752 1.25323 D22 -2.84129 0.00000 0.00000 -0.01448 -0.01079 -2.85208 D23 1.18811 0.00001 0.00000 -0.02904 -0.02926 1.15885 D24 -0.91766 -0.00001 0.00000 -0.00203 -0.01228 -0.92994 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.01602 0.00000 0.00000 0.15718 0.15847 -3.10870 D27 -3.01602 0.00000 0.00000 -0.15717 -0.15847 3.10870 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.32172 -0.00001 0.00000 0.04180 0.04246 -0.27927 D30 1.30882 0.00001 0.00000 -0.00481 -0.00418 1.30464 D31 -3.03564 0.00001 0.00000 -0.06215 -0.06071 -3.09635 D32 2.94528 0.00000 0.00000 -0.11587 -0.11563 2.82965 D33 -1.70735 0.00002 0.00000 -0.16248 -0.16228 -1.86963 D34 0.23137 0.00001 0.00000 -0.21982 -0.21881 0.01257 D35 0.48475 0.00001 0.00000 -0.06307 -0.06289 0.42186 D36 -1.47662 0.00000 0.00000 -0.03069 -0.03191 -1.50853 D37 2.70481 0.00000 0.00000 -0.03933 -0.04008 2.66473 D38 -1.21923 0.00001 0.00000 -0.05151 -0.04969 -1.26892 D39 3.10258 0.00000 0.00000 -0.01913 -0.01871 3.08387 D40 1.00083 0.00001 0.00000 -0.02778 -0.02689 0.97394 D41 -3.07665 0.00000 0.00000 0.03345 0.03548 -3.04117 D42 1.24516 -0.00001 0.00000 0.06583 0.06646 1.31162 D43 -0.85659 -0.00001 0.00000 0.05719 0.05829 -0.79831 D44 -1.20272 -0.00001 0.00000 0.00817 0.00607 -1.19665 D45 -3.12635 0.00000 0.00000 -0.00429 0.00756 -3.11880 D46 1.05107 -0.00001 0.00000 0.02273 0.02454 1.07561 D47 0.66288 0.00000 0.00000 0.00888 0.00603 0.66891 D48 -1.26075 0.00001 0.00000 -0.00357 0.00752 -1.25323 D49 2.91667 0.00000 0.00000 0.02345 0.02450 2.94117 D50 2.84129 0.00000 0.00000 0.01447 0.01079 2.85208 D51 0.91766 0.00001 0.00000 0.00202 0.01228 0.92994 D52 -1.18811 -0.00001 0.00000 0.02903 0.02926 -1.15885 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.83601 0.00001 0.00000 -0.07603 -0.07756 1.75846 D55 -1.82319 -0.00001 0.00000 0.01999 0.01651 -1.80669 D56 1.82319 0.00001 0.00000 -0.01998 -0.01651 1.80669 D57 -2.62398 0.00002 0.00000 -0.09601 -0.09406 -2.71804 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.83601 -0.00001 0.00000 0.07604 0.07756 -1.75846 D60 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D61 2.62398 -0.00002 0.00000 0.09602 0.09406 2.71804 D62 1.76997 -0.00002 0.00000 0.33583 0.32941 2.09938 D63 -1.35998 -0.00001 0.00000 0.07496 0.07227 -1.28771 D64 -0.07580 -0.00001 0.00000 0.33741 0.33208 0.25628 D65 3.07744 0.00000 0.00000 0.07654 0.07494 -3.13081 D66 -2.74671 0.00001 0.00000 0.23690 0.23601 -2.51071 D67 0.40652 0.00002 0.00000 -0.02397 -0.02113 0.38539 D68 -1.76997 0.00002 0.00000 -0.33584 -0.32941 -2.09938 D69 1.35998 0.00001 0.00000 -0.07496 -0.07227 1.28771 D70 0.07580 0.00001 0.00000 -0.33741 -0.33208 -0.25628 D71 -3.07744 0.00000 0.00000 -0.07654 -0.07494 3.13081 D72 2.74671 -0.00001 0.00000 -0.23691 -0.23601 2.51071 D73 -0.40652 -0.00002 0.00000 0.02397 0.02113 -0.38539 D74 -0.12474 -0.00001 0.00000 0.55427 0.54917 0.42443 D75 3.02723 0.00000 0.00000 0.32163 0.32115 -2.93480 D76 0.12474 0.00001 0.00000 -0.55426 -0.54917 -0.42443 D77 -3.02723 0.00000 0.00000 -0.32163 -0.32115 2.93480 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.711398 0.001800 NO RMS Displacement 0.076759 0.001200 NO Predicted change in Energy= 7.525591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022339 -0.022386 0.033081 2 6 0 -0.014904 0.012498 1.429534 3 6 0 1.321009 0.012498 1.888669 4 6 0 2.185353 -0.022386 0.791834 5 6 0 1.362083 -0.444041 -0.403915 6 1 0 1.361637 -1.544515 -0.402618 7 1 0 1.699196 -0.104898 -1.384788 8 6 0 1.902823 2.183951 0.141515 9 6 0 0.600286 2.183951 -0.306150 10 1 0 -0.291520 2.526846 0.198211 11 6 0 0.638866 2.188299 -1.793162 12 8 0 1.955761 2.533349 -2.131300 13 6 0 2.786546 2.188299 -1.055034 14 8 0 3.983315 2.180014 -1.152488 15 8 0 -0.245135 2.180014 -2.605748 16 1 0 2.296145 2.526846 1.087556 17 1 0 3.267566 -0.070335 0.844657 18 1 0 1.631880 0.006822 2.927796 19 1 0 -0.898904 0.006822 2.058000 20 1 0 -0.908372 -0.070335 -0.590555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396909 0.000000 3 C 2.291071 1.412610 0.000000 4 C 2.334440 2.291071 1.396909 0.000000 5 C 1.511748 2.337960 2.337960 1.511748 0.000000 6 H 2.102879 2.770548 2.770548 2.102879 1.100475 7 H 2.231780 3.297322 3.297322 2.231780 1.091227 8 C 2.930175 3.170470 2.847150 2.317468 2.737926 9 C 2.317468 2.847150 3.170470 2.930175 2.737926 10 H 2.568717 2.813293 3.432177 3.603591 3.452988 11 C 2.942700 3.943006 4.330740 3.736436 3.063049 12 O 3.889628 4.787249 4.787249 3.889628 3.493017 13 C 3.736436 4.330740 3.943006 2.942700 3.063049 14 O 4.722436 5.229791 4.586353 3.444361 3.783766 15 O 3.444361 4.586353 5.229791 4.722436 3.783766 16 H 3.603591 3.432177 2.813293 2.568717 3.452988 17 H 3.388869 3.335199 2.210409 1.084562 2.308561 18 H 3.334167 2.226369 1.084647 2.206699 3.372887 19 H 2.206699 1.084647 2.226369 3.334167 3.372887 20 H 1.084562 2.210409 3.335199 3.388869 2.308561 6 7 8 9 10 6 H 0.000000 7 H 1.775135 0.000000 8 C 3.806629 2.758603 0.000000 9 C 3.806629 2.758603 1.377319 0.000000 10 H 4.435076 3.659906 2.221696 1.080404 0.000000 11 C 4.048446 2.559262 2.310970 1.487519 2.223915 12 O 4.468814 2.753807 2.300123 2.300123 3.236809 13 C 4.048446 2.559262 1.487519 2.310970 3.340617 14 O 4.616017 3.239133 2.450082 3.487290 4.496542 15 O 4.616017 3.239133 3.487290 2.450082 2.825709 16 H 4.435076 3.659906 1.080404 2.221696 2.736228 17 H 2.713203 2.726061 2.727405 3.677029 4.453126 18 H 3.683930 4.314557 3.546360 4.032677 4.183375 19 H 3.683930 4.314557 4.032677 3.546360 3.190337 20 H 2.713203 2.726061 3.677029 2.727405 2.783524 11 12 13 14 15 11 C 0.000000 12 O 1.402715 0.000000 13 C 2.270983 1.402715 0.000000 14 O 3.405271 2.279011 1.200758 0.000000 15 O 1.200758 2.279011 3.405271 4.471213 0.000000 16 H 3.340617 3.236809 2.223915 2.825709 4.496542 17 H 4.355409 4.166092 2.990256 3.092726 5.413726 18 H 5.294560 5.664158 4.685620 5.186591 6.234265 19 H 4.685620 5.664158 5.294560 6.234265 5.186591 20 H 2.990256 4.166092 4.355409 5.413726 3.092726 16 17 18 19 20 16 H 0.000000 17 H 2.783524 0.000000 18 H 3.190337 2.649696 0.000000 19 H 4.183375 4.340234 2.676082 0.000000 20 H 4.453126 4.415687 4.340234 2.649696 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441458 1.502878 1.167220 2 6 0 -0.404669 2.514304 0.706305 3 6 0 -0.404669 2.514304 -0.706305 4 6 0 0.441458 1.502878 -1.167220 5 6 0 1.308099 1.088256 0.000000 6 1 0 2.169694 1.772871 0.000000 7 1 0 1.686542 0.064753 0.000000 8 6 0 -0.962695 -0.277570 -0.688659 9 6 0 -0.962695 -0.277570 0.688659 10 1 0 -1.707731 0.110420 1.368114 11 6 0 -0.084830 -1.392204 1.135492 12 8 0 0.109239 -2.192583 0.000000 13 6 0 -0.084830 -1.392204 -1.135492 14 8 0 0.220518 -1.764132 -2.235607 15 8 0 0.220518 -1.764132 2.235607 16 1 0 -1.707731 0.110420 -1.368114 17 1 0 0.666488 1.296145 -2.207843 18 1 0 -0.947853 3.208796 -1.338041 19 1 0 -0.947853 3.208796 1.338041 20 1 0 0.666488 1.296145 2.207843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5149994 0.9340491 0.6869807 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 694.4636231526 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.32D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001884 Ang= -0.22 deg. Initial guess 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") 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") 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) = -573.353672267 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0090 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002569467 0.000250591 0.006167098 2 6 -0.000286968 -0.009243164 -0.005690900 3 6 0.003724859 -0.009243164 -0.004312090 4 6 -0.005817849 0.000250591 0.003284492 5 6 -0.001384846 0.002343783 0.004029389 6 1 0.000868924 -0.001968820 -0.002528247 7 1 0.000046297 -0.002084358 -0.000134708 8 6 0.003456275 -0.004631331 0.003407350 9 6 -0.004820714 -0.004631331 0.000562662 10 1 0.000980344 -0.000834837 0.000697082 11 6 -0.003370588 0.037600585 0.007250140 12 8 0.006625366 -0.033742101 -0.019277363 13 6 -0.001798638 0.037600585 0.007790397 14 8 -0.000900236 -0.008075195 -0.000931929 15 8 0.001282941 -0.008075195 -0.000181600 16 1 -0.001201750 -0.000834837 -0.000052873 17 1 -0.000670353 -0.002747693 -0.000701391 18 1 -0.000426118 0.005406793 0.000280439 19 1 0.000163684 0.005406793 0.000483146 20 1 0.000959904 -0.002747693 -0.000141094 ------------------------------------------------------------------- Cartesian Forces: Max 0.037600585 RMS 0.009289586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014622161 RMS 0.003164321 Search for a saddle point. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00272 0.00865 0.01141 0.01698 0.01839 Eigenvalues --- 0.02066 0.02368 0.03000 0.03117 0.03392 Eigenvalues --- 0.03503 0.03927 0.03939 0.04483 0.05280 Eigenvalues --- 0.06001 0.06399 0.06608 0.06837 0.06905 Eigenvalues --- 0.06962 0.07144 0.08036 0.09584 0.10090 Eigenvalues --- 0.10675 0.13247 0.13476 0.15172 0.15567 Eigenvalues --- 0.16394 0.20391 0.23867 0.24005 0.25770 Eigenvalues --- 0.27911 0.31543 0.31966 0.33414 0.34834 Eigenvalues --- 0.35394 0.35407 0.35408 0.35442 0.35443 Eigenvalues --- 0.35964 0.35965 0.38496 0.40831 0.42519 Eigenvalues --- 0.43646 0.45190 1.04156 1.04158 Eigenvectors required to have negative eigenvalues: D77 D75 D65 D71 D63 1 0.33261 -0.33260 -0.28360 0.28359 -0.27277 D69 D73 D67 R10 R3 1 0.27277 0.19164 -0.19164 -0.18569 -0.18569 RFO step: Lambda0=4.226970142D-03 Lambda=-2.01152376D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.05164992 RMS(Int)= 0.01779327 Iteration 2 RMS(Cart)= 0.01571433 RMS(Int)= 0.00266843 Iteration 3 RMS(Cart)= 0.00046069 RMS(Int)= 0.00261599 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00261599 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00261599 ClnCor: largest displacement from symmetrization is 7.43D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63978 -0.00540 0.00000 -0.01674 -0.01694 2.62283 R2 2.85679 -0.00182 0.00000 0.00055 0.00097 2.85776 R3 4.37938 0.00671 0.00000 0.18169 0.18170 4.56108 R4 2.04953 -0.00058 0.00000 -0.00106 -0.00106 2.04846 R5 2.66945 -0.00034 0.00000 0.01188 0.01127 2.68071 R6 2.04969 0.00012 0.00000 -0.00014 -0.00014 2.04955 R7 2.63978 -0.00540 0.00000 -0.01674 -0.01694 2.62283 R8 2.04969 0.00012 0.00000 -0.00014 -0.00014 2.04955 R9 2.85679 -0.00182 0.00000 0.00055 0.00097 2.85776 R10 4.37938 0.00671 0.00000 0.18169 0.18170 4.56108 R11 2.04953 -0.00058 0.00000 -0.00106 -0.00106 2.04846 R12 2.07960 0.00197 0.00000 0.00093 0.00093 2.08053 R13 2.06212 -0.00052 0.00000 0.00094 0.00094 2.06306 R14 2.60276 0.00060 0.00000 -0.02219 -0.02165 2.58111 R15 2.81100 0.00227 0.00000 0.01272 0.01286 2.82387 R16 2.04167 -0.00075 0.00000 -0.00106 -0.00106 2.04060 R17 2.04167 -0.00075 0.00000 -0.00106 -0.00106 2.04060 R18 2.81100 0.00227 0.00000 0.01272 0.01286 2.82387 R19 2.65075 0.00232 0.00000 0.00157 0.00119 2.65194 R20 2.26910 -0.00076 0.00000 -0.00118 -0.00118 2.26792 R21 2.65075 0.00232 0.00000 0.00157 0.00119 2.65194 R22 2.26910 -0.00076 0.00000 -0.00118 -0.00118 2.26792 A1 1.86613 0.00024 0.00000 0.00753 0.00711 1.87325 A2 1.69222 -0.00022 0.00000 -0.00017 0.00026 1.69248 A3 2.18986 0.00038 0.00000 0.00596 0.00473 2.19460 A4 1.54799 0.00162 0.00000 -0.03022 -0.03035 1.51764 A5 2.17681 -0.00095 0.00000 0.00939 0.00837 2.18518 A6 1.74915 -0.00033 0.00000 -0.03446 -0.03430 1.71484 A7 1.90705 -0.00007 0.00000 0.00300 0.00293 1.90998 A8 2.18311 0.00071 0.00000 -0.00308 -0.00458 2.17853 A9 2.19252 -0.00058 0.00000 -0.00242 -0.00392 2.18859 A10 1.90705 -0.00007 0.00000 0.00300 0.00293 1.90998 A11 2.19252 -0.00058 0.00000 -0.00242 -0.00392 2.18859 A12 2.18311 0.00071 0.00000 -0.00308 -0.00458 2.17853 A13 1.86613 0.00024 0.00000 0.00753 0.00711 1.87325 A14 1.69222 -0.00022 0.00000 -0.00017 0.00026 1.69248 A15 2.18986 0.00038 0.00000 0.00596 0.00473 2.19460 A16 1.54799 0.00162 0.00000 -0.03022 -0.03035 1.51764 A17 2.17681 -0.00095 0.00000 0.00939 0.00837 2.18518 A18 1.74915 -0.00033 0.00000 -0.03446 -0.03430 1.71484 A19 1.76428 -0.00078 0.00000 0.00823 0.00722 1.77150 A20 1.85272 0.00089 0.00000 -0.01069 -0.01051 1.84222 A21 2.04436 0.00035 0.00000 0.00476 0.00507 2.04942 A22 1.85272 0.00089 0.00000 -0.01069 -0.01051 1.84222 A23 2.04436 0.00035 0.00000 0.00476 0.00507 2.04942 A24 1.88807 -0.00148 0.00000 0.00081 0.00068 1.88874 A25 1.77879 -0.00089 0.00000 -0.00433 -0.00435 1.77445 A26 1.72752 0.00029 0.00000 -0.01765 -0.01862 1.70890 A27 1.58285 0.00072 0.00000 -0.04774 -0.04688 1.53597 A28 1.87590 -0.00101 0.00000 -0.00512 -0.00337 1.87252 A29 2.25092 -0.00018 0.00000 0.02839 0.02677 2.27769 A30 2.07962 0.00116 0.00000 0.00712 0.00409 2.08370 A31 1.77879 -0.00089 0.00000 -0.00433 -0.00435 1.77445 A32 1.58285 0.00072 0.00000 -0.04774 -0.04688 1.53597 A33 1.72752 0.00029 0.00000 -0.01765 -0.01862 1.70890 A34 2.25092 -0.00018 0.00000 0.02840 0.02677 2.27769 A35 1.87590 -0.00101 0.00000 -0.00512 -0.00337 1.87252 A36 2.07962 0.00116 0.00000 0.00712 0.00409 2.08370 A37 1.84008 0.00693 0.00000 0.01178 0.00589 1.84598 A38 2.28814 -0.00049 0.00000 0.02753 0.01363 2.30177 A39 2.12907 -0.00347 0.00000 0.01984 0.00593 2.13501 A40 1.88658 -0.00465 0.00000 -0.02861 -0.02168 1.86491 A41 1.84008 0.00693 0.00000 0.01178 0.00589 1.84598 A42 2.28814 -0.00049 0.00000 0.02753 0.01363 2.30177 A43 2.12907 -0.00347 0.00000 0.01984 0.00593 2.13501 D1 0.27927 0.00060 0.00000 -0.03500 -0.03498 0.24429 D2 -2.82965 -0.00139 0.00000 0.04549 0.04542 -2.78423 D3 -1.30464 -0.00106 0.00000 -0.00408 -0.00395 -1.30859 D4 1.86963 -0.00305 0.00000 0.07641 0.07645 1.94608 D5 3.09635 -0.00061 0.00000 0.03799 0.03802 3.13437 D6 -0.01257 -0.00260 0.00000 0.11848 0.11842 0.10585 D7 -0.42186 -0.00074 0.00000 0.05301 0.05307 -0.36879 D8 1.50853 0.00021 0.00000 0.04113 0.04103 1.54957 D9 -2.66473 -0.00079 0.00000 0.03701 0.03706 -2.62767 D10 1.26892 -0.00048 0.00000 0.04376 0.04404 1.31297 D11 -3.08387 0.00048 0.00000 0.03188 0.03200 -3.05186 D12 -0.97394 -0.00053 0.00000 0.02776 0.02803 -0.94591 D13 3.04117 0.00015 0.00000 -0.01848 -0.01857 3.02259 D14 -1.31162 0.00110 0.00000 -0.03037 -0.03061 -1.34224 D15 0.79831 0.00010 0.00000 -0.03449 -0.03459 0.76371 D16 1.19665 0.00032 0.00000 -0.00216 -0.00220 1.19445 D17 -1.07561 0.00047 0.00000 -0.01718 -0.01676 -1.09236 D18 3.11880 -0.00088 0.00000 -0.01359 -0.01188 3.10692 D19 -0.66891 -0.00011 0.00000 -0.00610 -0.00584 -0.67475 D20 -2.94117 0.00004 0.00000 -0.02112 -0.02040 -2.96157 D21 1.25323 -0.00131 0.00000 -0.01753 -0.01552 1.23771 D22 -2.85208 0.00056 0.00000 -0.00611 -0.00680 -2.85888 D23 1.15885 0.00071 0.00000 -0.02113 -0.02136 1.13749 D24 -0.92994 -0.00064 0.00000 -0.01754 -0.01648 -0.94642 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.10870 -0.00203 0.00000 0.08105 0.08099 -3.02771 D27 3.10870 0.00203 0.00000 -0.08105 -0.08099 3.02771 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.27927 -0.00060 0.00000 0.03500 0.03498 -0.24429 D30 1.30464 0.00106 0.00000 0.00408 0.00395 1.30859 D31 -3.09635 0.00061 0.00000 -0.03798 -0.03802 -3.13437 D32 2.82965 0.00139 0.00000 -0.04549 -0.04542 2.78423 D33 -1.86963 0.00305 0.00000 -0.07641 -0.07645 -1.94608 D34 0.01257 0.00260 0.00000 -0.11848 -0.11842 -0.10585 D35 0.42186 0.00074 0.00000 -0.05301 -0.05307 0.36879 D36 -1.50853 -0.00021 0.00000 -0.04113 -0.04103 -1.54957 D37 2.66473 0.00079 0.00000 -0.03701 -0.03706 2.62767 D38 -1.26892 0.00048 0.00000 -0.04376 -0.04404 -1.31297 D39 3.08387 -0.00048 0.00000 -0.03188 -0.03200 3.05186 D40 0.97394 0.00053 0.00000 -0.02776 -0.02803 0.94591 D41 -3.04117 -0.00015 0.00000 0.01848 0.01857 -3.02259 D42 1.31162 -0.00110 0.00000 0.03037 0.03061 1.34224 D43 -0.79831 -0.00010 0.00000 0.03449 0.03459 -0.76371 D44 -1.19665 -0.00032 0.00000 0.00216 0.00220 -1.19445 D45 -3.11880 0.00088 0.00000 0.01359 0.01188 -3.10692 D46 1.07561 -0.00047 0.00000 0.01718 0.01676 1.09236 D47 0.66891 0.00011 0.00000 0.00610 0.00584 0.67475 D48 -1.25323 0.00131 0.00000 0.01753 0.01552 -1.23771 D49 2.94117 -0.00004 0.00000 0.02112 0.02040 2.96157 D50 2.85208 -0.00056 0.00000 0.00611 0.00680 2.85888 D51 0.92994 0.00064 0.00000 0.01754 0.01648 0.94642 D52 -1.15885 -0.00071 0.00000 0.02113 0.02136 -1.13749 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.75846 0.00014 0.00000 -0.05714 -0.05766 1.70080 D55 -1.80669 0.00031 0.00000 0.02233 0.02279 -1.78390 D56 1.80669 -0.00031 0.00000 -0.02233 -0.02279 1.78390 D57 -2.71804 -0.00017 0.00000 -0.07947 -0.08045 -2.79849 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.75846 -0.00014 0.00000 0.05714 0.05766 -1.70080 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.71804 0.00017 0.00000 0.07947 0.08045 2.79849 D62 2.09938 -0.00883 0.00000 0.00820 0.00860 2.10798 D63 -1.28771 0.00472 0.00000 0.28593 0.28593 -1.00177 D64 0.25628 -0.00772 0.00000 0.02070 0.02087 0.27716 D65 -3.13081 0.00582 0.00000 0.29843 0.29821 -2.83260 D66 -2.51071 -0.00756 0.00000 -0.05607 -0.05576 -2.56647 D67 0.38539 0.00598 0.00000 0.22166 0.22157 0.60696 D68 -2.09938 0.00883 0.00000 -0.00820 -0.00860 -2.10798 D69 1.28771 -0.00472 0.00000 -0.28593 -0.28593 1.00177 D70 -0.25628 0.00772 0.00000 -0.02070 -0.02087 -0.27716 D71 3.13081 -0.00582 0.00000 -0.29843 -0.29821 2.83260 D72 2.51071 0.00756 0.00000 0.05607 0.05576 2.56647 D73 -0.38539 -0.00598 0.00000 -0.22166 -0.22157 -0.60696 D74 0.42443 -0.01462 0.00000 0.02751 0.02945 0.45388 D75 -2.93480 -0.00228 0.00000 0.27522 0.27514 -2.65966 D76 -0.42443 0.01462 0.00000 -0.02751 -0.02945 -0.45388 D77 2.93480 0.00228 0.00000 -0.27522 -0.27514 2.65966 Item Value Threshold Converged? Maximum Force 0.014622 0.000450 NO RMS Force 0.003164 0.000300 NO Maximum Displacement 0.405598 0.001800 NO RMS Displacement 0.063627 0.001200 NO Predicted change in Energy=-5.274900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032065 -0.031313 0.049499 2 6 0 -0.020632 0.000617 1.437027 3 6 0 1.320920 0.000617 1.898100 4 6 0 2.182931 -0.031313 0.810763 5 6 0 1.362124 -0.402101 -0.404035 6 1 0 1.376300 -1.502204 -0.445280 7 1 0 1.694520 -0.019997 -1.371184 8 6 0 1.896542 2.270105 0.142169 9 6 0 0.604837 2.270105 -0.301772 10 1 0 -0.308168 2.559466 0.196976 11 6 0 0.648563 2.245790 -1.795261 12 8 0 1.960195 2.602493 -2.144200 13 6 0 2.780188 2.245790 -1.062651 14 8 0 3.938884 1.965381 -1.200897 15 8 0 -0.180331 1.965381 -2.616615 16 1 0 2.310036 2.559466 1.096816 17 1 0 3.265665 -0.045092 0.861287 18 1 0 1.628835 -0.078392 2.935041 19 1 0 -0.900956 -0.078392 2.065586 20 1 0 -0.917095 -0.045092 -0.576271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387943 0.000000 3 C 2.291051 1.418573 0.000000 4 C 2.342164 2.291051 1.387943 0.000000 5 C 1.512264 2.337458 2.337458 1.512264 0.000000 6 H 2.095666 2.784415 2.784415 2.095666 1.100967 7 H 2.235971 3.290626 3.290626 2.235971 1.091727 8 C 3.004104 3.240801 2.926639 2.413621 2.779322 9 C 2.413621 2.926639 3.240801 3.004104 2.779322 10 H 2.609621 2.857992 3.477854 3.646155 3.452821 11 C 3.008586 3.992031 4.374218 3.785610 3.075062 12 O 3.964637 4.849600 4.849600 3.964637 3.523272 13 C 3.785610 4.374218 3.992031 3.008586 3.075062 14 O 4.617220 5.147496 4.507529 3.334207 3.588823 15 O 3.334207 4.507529 5.147496 4.617220 3.588823 16 H 3.646155 3.477854 2.857992 2.609621 3.452821 17 H 3.396206 3.336662 2.204337 1.083999 2.313431 18 H 3.329738 2.229580 1.084573 2.195859 3.365316 19 H 2.195859 1.084573 2.229580 3.329738 3.365316 20 H 1.083999 2.204337 3.336662 3.396206 2.313431 6 7 8 9 10 6 H 0.000000 7 H 1.776373 0.000000 8 C 3.853060 2.752384 0.000000 9 C 3.853060 2.752384 1.365865 0.000000 10 H 4.443770 3.622639 2.224294 1.079842 0.000000 11 C 4.049630 2.531335 2.304708 1.494326 2.232204 12 O 4.480603 2.746924 2.311280 2.311280 3.260126 13 C 4.049630 2.531335 1.494326 2.304708 3.350074 14 O 4.377436 3.001315 2.463299 3.466576 4.510481 15 O 4.377436 3.001315 3.466576 2.463299 2.878467 16 H 4.443770 3.622639 1.079842 2.224294 2.768520 17 H 2.720293 2.730028 2.784200 3.713873 4.471836 18 H 3.676627 4.307122 3.658858 4.128071 4.266999 19 H 3.676627 4.307122 4.128071 3.658858 3.286548 20 H 2.720293 2.730028 3.713873 2.784200 2.784318 11 12 13 14 15 11 C 0.000000 12 O 1.403344 0.000000 13 C 2.254006 1.403344 0.000000 14 O 3.355311 2.282749 1.200132 0.000000 15 O 1.200132 2.282749 3.355311 4.355708 0.000000 16 H 3.350074 3.260126 2.232204 2.878467 4.510481 17 H 4.376598 4.212708 3.030736 2.957673 5.292702 18 H 5.360831 5.752880 4.765393 5.159391 6.186354 19 H 4.765393 5.752880 5.360831 6.186354 5.159391 20 H 3.030736 4.212708 4.376598 5.292702 2.957673 16 17 18 19 20 16 H 0.000000 17 H 2.784318 0.000000 18 H 3.286548 2.642116 0.000000 19 H 4.266999 4.337300 2.675032 0.000000 20 H 4.471836 4.422901 4.337300 2.642116 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443433 1.512529 1.171082 2 6 0 -0.381989 2.528309 0.709287 3 6 0 -0.381989 2.528309 -0.709287 4 6 0 0.443433 1.512529 -1.171082 5 6 0 1.276206 1.041362 0.000000 6 1 0 2.173310 1.679588 0.000000 7 1 0 1.599258 -0.001473 0.000000 8 6 0 -1.047783 -0.321469 -0.682932 9 6 0 -1.047783 -0.321469 0.682932 10 1 0 -1.746637 0.109578 1.384260 11 6 0 -0.156144 -1.435378 1.127003 12 8 0 0.024117 -2.251922 0.000000 13 6 0 -0.156144 -1.435378 -1.127003 14 8 0 0.375975 -1.665331 -2.177854 15 8 0 0.375975 -1.665331 2.177854 16 1 0 -1.746637 0.109578 -1.384260 17 1 0 0.640320 1.280314 -2.211450 18 1 0 -0.857953 3.273350 -1.337516 19 1 0 -0.857953 3.273350 1.337516 20 1 0 0.640320 1.280314 2.211450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5279949 0.9270164 0.6962472 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 693.8040945643 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.70D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000709 Ang= -0.08 deg. Initial guess 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") 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") 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) = -573.354662453 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0090 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002369042 -0.001446973 0.006960551 2 6 -0.003668089 -0.012120597 -0.008694061 3 6 0.008237819 -0.012120597 -0.004602163 4 6 -0.006147551 -0.001446973 0.004033515 5 6 -0.001630357 0.005449269 0.004743736 6 1 0.001015990 -0.001873342 -0.002956156 7 1 -0.000182503 -0.003289911 0.000531017 8 6 0.007494493 0.007685479 0.000106445 9 6 -0.005976467 0.007685479 -0.004523340 10 1 0.001506813 -0.002067053 0.002726483 11 6 0.001632010 0.008425058 0.007480990 12 8 0.004981065 -0.021361438 -0.014493056 13 6 -0.005886186 0.008425058 0.004897089 14 8 0.000377860 0.005733176 0.001479180 15 8 -0.001207361 0.005733176 0.000934361 16 1 -0.002864574 -0.002067053 0.001224097 17 1 -0.000490039 -0.003771538 -0.001340771 18 1 -0.000361776 0.008100159 0.001132606 19 1 -0.000410939 0.008100159 0.001115709 20 1 0.001210751 -0.003771538 -0.000756233 ------------------------------------------------------------------- Cartesian Forces: Max 0.021361438 RMS 0.005929165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008735776 RMS 0.002486585 Search for a saddle point. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00480 0.00864 0.01148 0.01699 0.01834 Eigenvalues --- 0.02063 0.02364 0.02992 0.03359 0.03497 Eigenvalues --- 0.03909 0.03930 0.04089 0.04583 0.05316 Eigenvalues --- 0.06186 0.06394 0.06614 0.06797 0.06873 Eigenvalues --- 0.06909 0.07126 0.08026 0.09556 0.10063 Eigenvalues --- 0.10661 0.13201 0.13441 0.14512 0.15220 Eigenvalues --- 0.16366 0.20498 0.24991 0.25034 0.25648 Eigenvalues --- 0.27870 0.31345 0.31865 0.33417 0.34840 Eigenvalues --- 0.35383 0.35407 0.35408 0.35442 0.35443 Eigenvalues --- 0.35964 0.35965 0.38478 0.40794 0.42335 Eigenvalues --- 0.43640 0.45331 1.04156 1.04162 Eigenvectors required to have negative eigenvalues: D75 D77 R10 R3 D74 1 0.29994 -0.29994 0.29899 0.29899 0.25774 D76 D71 D65 D69 D63 1 -0.25774 -0.20893 0.20893 -0.19294 0.19294 RFO step: Lambda0=1.371064064D-02 Lambda=-8.66125283D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.03318486 RMS(Int)= 0.00121565 Iteration 2 RMS(Cart)= 0.00144288 RMS(Int)= 0.00028911 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00028911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028911 ClnCor: largest displacement from symmetrization is 1.39D-07 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62283 -0.00671 0.00000 -0.01474 -0.01471 2.60812 R2 2.85776 -0.00147 0.00000 -0.00421 -0.00448 2.85329 R3 4.56108 0.00846 0.00000 0.20092 0.20097 4.76205 R4 2.04846 -0.00050 0.00000 -0.00107 -0.00107 2.04739 R5 2.68071 0.00297 0.00000 0.01393 0.01403 2.69474 R6 2.04955 0.00039 0.00000 0.00063 0.00063 2.05018 R7 2.62283 -0.00671 0.00000 -0.01474 -0.01471 2.60812 R8 2.04955 0.00039 0.00000 0.00063 0.00063 2.05018 R9 2.85776 -0.00147 0.00000 -0.00421 -0.00448 2.85329 R10 4.56108 0.00846 0.00000 0.20092 0.20097 4.76205 R11 2.04846 -0.00050 0.00000 -0.00107 -0.00107 2.04739 R12 2.08053 0.00200 0.00000 0.00296 0.00296 2.08349 R13 2.06306 -0.00168 0.00000 -0.00265 -0.00265 2.06042 R14 2.58111 0.00043 0.00000 -0.01297 -0.01255 2.56856 R15 2.82387 -0.00117 0.00000 0.00149 0.00154 2.82541 R16 2.04060 -0.00057 0.00000 -0.00103 -0.00103 2.03957 R17 2.04060 -0.00057 0.00000 -0.00103 -0.00103 2.03957 R18 2.82387 -0.00117 0.00000 0.00149 0.00154 2.82541 R19 2.65194 0.00151 0.00000 0.00251 0.00237 2.65431 R20 2.26792 -0.00114 0.00000 -0.00116 -0.00116 2.26676 R21 2.65194 0.00151 0.00000 0.00251 0.00237 2.65431 R22 2.26792 -0.00114 0.00000 -0.00116 -0.00116 2.26676 A1 1.87325 0.00028 0.00000 0.00600 0.00560 1.87885 A2 1.69248 -0.00120 0.00000 -0.01187 -0.01187 1.68061 A3 2.19460 0.00032 0.00000 0.00837 0.00778 2.20238 A4 1.51764 0.00167 0.00000 -0.01487 -0.01491 1.50273 A5 2.18518 -0.00075 0.00000 0.00024 -0.00056 2.18462 A6 1.71484 0.00007 0.00000 -0.02698 -0.02685 1.68799 A7 1.90998 -0.00023 0.00000 0.00085 0.00065 1.91063 A8 2.17853 0.00137 0.00000 0.00193 0.00183 2.18036 A9 2.18859 -0.00082 0.00000 -0.00582 -0.00589 2.18271 A10 1.90998 -0.00023 0.00000 0.00085 0.00065 1.91063 A11 2.18859 -0.00082 0.00000 -0.00582 -0.00589 2.18271 A12 2.17853 0.00137 0.00000 0.00193 0.00183 2.18036 A13 1.87325 0.00028 0.00000 0.00600 0.00560 1.87885 A14 1.69248 -0.00120 0.00000 -0.01187 -0.01187 1.68061 A15 2.19460 0.00032 0.00000 0.00837 0.00778 2.20238 A16 1.51764 0.00167 0.00000 -0.01487 -0.01491 1.50273 A17 2.18518 -0.00075 0.00000 0.00024 -0.00056 2.18462 A18 1.71484 0.00007 0.00000 -0.02698 -0.02685 1.68799 A19 1.77150 -0.00019 0.00000 0.00819 0.00797 1.77947 A20 1.84222 0.00076 0.00000 -0.00525 -0.00520 1.83702 A21 2.04942 0.00029 0.00000 0.00646 0.00640 2.05582 A22 1.84222 0.00076 0.00000 -0.00525 -0.00520 1.83702 A23 2.04942 0.00029 0.00000 0.00646 0.00640 2.05582 A24 1.88874 -0.00169 0.00000 -0.01206 -0.01205 1.87669 A25 1.77445 -0.00072 0.00000 -0.00672 -0.00657 1.76788 A26 1.70890 0.00040 0.00000 -0.00724 -0.00719 1.70171 A27 1.53597 0.00081 0.00000 -0.03335 -0.03331 1.50266 A28 1.87252 -0.00068 0.00000 -0.00548 -0.00605 1.86648 A29 2.27769 -0.00103 0.00000 0.00448 0.00388 2.28157 A30 2.08370 0.00158 0.00000 0.01831 0.01797 2.10167 A31 1.77445 -0.00072 0.00000 -0.00672 -0.00657 1.76788 A32 1.53597 0.00081 0.00000 -0.03335 -0.03331 1.50266 A33 1.70890 0.00040 0.00000 -0.00724 -0.00719 1.70171 A34 2.27769 -0.00103 0.00000 0.00448 0.00388 2.28157 A35 1.87252 -0.00068 0.00000 -0.00548 -0.00605 1.86648 A36 2.08370 0.00158 0.00000 0.01831 0.01797 2.10167 A37 1.84598 0.00498 0.00000 -0.00406 -0.00537 1.84061 A38 2.30177 -0.00311 0.00000 -0.00023 -0.00022 2.30155 A39 2.13501 -0.00195 0.00000 0.00284 0.00290 2.13791 A40 1.86491 -0.00403 0.00000 -0.02889 -0.03011 1.83480 A41 1.84598 0.00498 0.00000 -0.00406 -0.00537 1.84061 A42 2.30177 -0.00311 0.00000 -0.00023 -0.00022 2.30155 A43 2.13501 -0.00195 0.00000 0.00284 0.00290 2.13791 D1 0.24429 0.00011 0.00000 -0.03046 -0.03048 0.21381 D2 -2.78423 -0.00282 0.00000 -0.00183 -0.00190 -2.78613 D3 -1.30859 -0.00131 0.00000 -0.01181 -0.01166 -1.32026 D4 1.94608 -0.00424 0.00000 0.01683 0.01691 1.96299 D5 3.13437 -0.00056 0.00000 0.02911 0.02937 -3.11945 D6 0.10585 -0.00349 0.00000 0.05775 0.05794 0.16380 D7 -0.36879 -0.00016 0.00000 0.04541 0.04546 -0.32333 D8 1.54957 0.00083 0.00000 0.04108 0.04108 1.59065 D9 -2.62767 -0.00059 0.00000 0.02555 0.02556 -2.60211 D10 1.31297 -0.00091 0.00000 0.02828 0.02822 1.34119 D11 -3.05186 0.00009 0.00000 0.02395 0.02385 -3.02801 D12 -0.94591 -0.00133 0.00000 0.00842 0.00832 -0.93759 D13 3.02259 0.00031 0.00000 -0.01523 -0.01513 3.00747 D14 -1.34224 0.00131 0.00000 -0.01956 -0.01950 -1.36174 D15 0.76371 -0.00011 0.00000 -0.03509 -0.03503 0.72869 D16 1.19445 0.00072 0.00000 0.00376 0.00380 1.19825 D17 -1.09236 0.00168 0.00000 0.00816 0.00800 -1.08437 D18 3.10692 -0.00005 0.00000 -0.00539 -0.00580 3.10112 D19 -0.67475 0.00022 0.00000 -0.00085 -0.00063 -0.67538 D20 -2.96157 0.00118 0.00000 0.00356 0.00356 -2.95800 D21 1.23771 -0.00054 0.00000 -0.01000 -0.01023 1.22748 D22 -2.85888 0.00074 0.00000 0.00200 0.00218 -2.85670 D23 1.13749 0.00170 0.00000 0.00640 0.00637 1.14386 D24 -0.94642 -0.00002 0.00000 -0.00716 -0.00742 -0.95384 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.02771 -0.00313 0.00000 0.02822 0.02800 -2.99970 D27 3.02771 0.00313 0.00000 -0.02822 -0.02800 2.99970 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.24429 -0.00011 0.00000 0.03046 0.03048 -0.21381 D30 1.30859 0.00131 0.00000 0.01181 0.01166 1.32026 D31 -3.13437 0.00056 0.00000 -0.02911 -0.02937 3.11945 D32 2.78423 0.00282 0.00000 0.00183 0.00190 2.78613 D33 -1.94608 0.00424 0.00000 -0.01683 -0.01691 -1.96299 D34 -0.10585 0.00349 0.00000 -0.05775 -0.05794 -0.16380 D35 0.36879 0.00016 0.00000 -0.04541 -0.04546 0.32333 D36 -1.54957 -0.00083 0.00000 -0.04108 -0.04108 -1.59065 D37 2.62767 0.00059 0.00000 -0.02555 -0.02556 2.60211 D38 -1.31297 0.00091 0.00000 -0.02828 -0.02822 -1.34119 D39 3.05186 -0.00009 0.00000 -0.02395 -0.02385 3.02801 D40 0.94591 0.00133 0.00000 -0.00842 -0.00832 0.93759 D41 -3.02259 -0.00031 0.00000 0.01523 0.01513 -3.00747 D42 1.34224 -0.00131 0.00000 0.01956 0.01950 1.36174 D43 -0.76371 0.00011 0.00000 0.03509 0.03503 -0.72869 D44 -1.19445 -0.00072 0.00000 -0.00376 -0.00380 -1.19825 D45 -3.10692 0.00005 0.00000 0.00539 0.00580 -3.10112 D46 1.09236 -0.00168 0.00000 -0.00816 -0.00800 1.08437 D47 0.67475 -0.00022 0.00000 0.00085 0.00063 0.67538 D48 -1.23771 0.00054 0.00000 0.01000 0.01023 -1.22748 D49 2.96157 -0.00118 0.00000 -0.00356 -0.00356 2.95800 D50 2.85888 -0.00074 0.00000 -0.00200 -0.00218 2.85670 D51 0.94642 0.00002 0.00000 0.00716 0.00742 0.95384 D52 -1.13749 -0.00170 0.00000 -0.00640 -0.00637 -1.14386 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.70080 0.00012 0.00000 -0.04967 -0.04964 1.65116 D55 -1.78390 0.00001 0.00000 0.01181 0.01176 -1.77213 D56 1.78390 -0.00001 0.00000 -0.01181 -0.01176 1.77213 D57 -2.79849 0.00011 0.00000 -0.06148 -0.06140 -2.85989 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.70080 -0.00012 0.00000 0.04967 0.04964 -1.65116 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.79849 -0.00011 0.00000 0.06148 0.06140 2.85989 D62 2.10798 -0.00517 0.00000 0.04349 0.04378 2.15177 D63 -1.00177 -0.00223 0.00000 0.09711 0.09741 -0.90436 D64 0.27716 -0.00438 0.00000 0.05453 0.05468 0.33184 D65 -2.83260 -0.00144 0.00000 0.10815 0.10831 -2.72429 D66 -2.56647 -0.00375 0.00000 0.00366 0.00351 -2.56296 D67 0.60696 -0.00081 0.00000 0.05729 0.05714 0.66410 D68 -2.10798 0.00517 0.00000 -0.04349 -0.04378 -2.15177 D69 1.00177 0.00223 0.00000 -0.09711 -0.09741 0.90436 D70 -0.27716 0.00438 0.00000 -0.05453 -0.05468 -0.33184 D71 2.83260 0.00144 0.00000 -0.10815 -0.10831 2.72429 D72 2.56647 0.00375 0.00000 -0.00366 -0.00351 2.56296 D73 -0.60696 0.00081 0.00000 -0.05729 -0.05714 -0.66410 D74 0.45388 -0.00874 0.00000 0.08484 0.08440 0.53828 D75 -2.65966 -0.00610 0.00000 0.13214 0.13179 -2.52787 D76 -0.45388 0.00874 0.00000 -0.08484 -0.08440 -0.53828 D77 2.65966 0.00610 0.00000 -0.13214 -0.13179 2.52787 Item Value Threshold Converged? Maximum Force 0.008736 0.000450 NO RMS Force 0.002487 0.000300 NO Maximum Displacement 0.188959 0.001800 NO RMS Displacement 0.033626 0.001200 NO Predicted change in Energy= 2.964535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040054 -0.071860 0.066707 2 6 0 -0.027518 -0.015127 1.445643 3 6 0 1.321054 -0.015127 1.909129 4 6 0 2.178653 -0.071860 0.829246 5 6 0 1.357317 -0.416114 -0.390047 6 1 0 1.378999 -1.516628 -0.453135 7 1 0 1.688173 -0.025459 -1.352718 8 6 0 1.898167 2.332041 0.127223 9 6 0 0.612744 2.332041 -0.314559 10 1 0 -0.306010 2.584880 0.192234 11 6 0 0.665350 2.285484 -1.808052 12 8 0 1.962252 2.702486 -2.150185 13 6 0 2.774811 2.285484 -1.083059 14 8 0 3.901839 1.906465 -1.241175 15 8 0 -0.126352 1.906465 -2.625609 16 1 0 2.311248 2.584880 1.091750 17 1 0 3.261261 -0.066108 0.871148 18 1 0 1.623178 -0.102259 2.947472 19 1 0 -0.904136 -0.102259 2.078869 20 1 0 -0.919685 -0.066108 -0.565785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380160 0.000000 3 C 2.291365 1.425996 0.000000 4 C 2.346088 2.291365 1.380160 0.000000 5 C 1.509894 2.334163 2.334163 1.509894 0.000000 6 H 2.090766 2.799670 2.799670 2.090766 1.102534 7 H 2.236893 3.282457 3.282457 2.236893 1.090326 8 C 3.088543 3.309938 3.002906 2.519970 2.848235 9 C 2.519970 3.002906 3.309938 3.088543 2.848235 10 H 2.672968 2.899763 3.514982 3.692912 3.480182 11 C 3.093442 4.044676 4.420428 3.847401 3.128607 12 O 4.076866 4.926925 4.926925 4.076866 3.631762 13 C 3.847401 4.420428 4.044676 3.093442 3.128607 14 O 4.600309 5.133356 4.503041 3.342122 3.548715 15 O 3.342122 4.503041 5.133356 4.600309 3.548715 16 H 3.692912 3.514982 2.899763 2.672968 3.480182 17 H 3.397918 3.338969 2.201001 1.083434 2.310438 18 H 3.326571 2.233356 1.084909 2.190059 3.362770 19 H 2.190059 1.084909 2.233356 3.326571 3.362770 20 H 1.083434 2.201001 3.338969 3.397918 2.310438 6 7 8 9 10 6 H 0.000000 7 H 1.768735 0.000000 8 C 3.926652 2.791438 0.000000 9 C 3.926652 2.791438 1.359221 0.000000 10 H 4.480862 3.630084 2.219583 1.079294 0.000000 11 C 4.098920 2.567869 2.295058 1.495144 2.243729 12 O 4.584876 2.855304 2.308230 2.308230 3.262786 13 C 4.098920 2.567869 1.495144 2.295058 3.347755 14 O 4.324730 2.940253 2.463398 3.443527 4.496766 15 O 4.324730 2.940253 3.443527 2.463398 2.903922 16 H 4.480862 3.630084 1.079294 2.219583 2.767520 17 H 2.720413 2.724305 2.857021 3.764527 4.496007 18 H 3.691096 4.301366 3.735671 4.193762 4.305092 19 H 3.691096 4.301366 4.193762 3.735671 3.337344 20 H 2.720413 2.724305 3.764527 2.857021 2.824699 11 12 13 14 15 11 C 0.000000 12 O 1.404600 0.000000 13 C 2.230569 1.404600 0.000000 14 O 3.307547 2.285158 1.199520 0.000000 15 O 1.199520 2.285158 3.307547 4.259458 0.000000 16 H 3.347755 3.262786 2.243729 2.903922 4.496766 17 H 4.409858 4.298953 3.096053 2.960286 5.253026 18 H 5.406825 5.828180 4.824184 5.174170 6.176978 19 H 4.824184 5.828180 5.406825 6.176978 5.174170 20 H 3.096053 4.298953 4.409858 5.253026 2.960286 16 17 18 19 20 16 H 0.000000 17 H 2.824699 0.000000 18 H 3.337344 2.644947 0.000000 19 H 4.305092 4.337100 2.672412 0.000000 20 H 4.496007 4.420983 4.337100 2.644947 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447750 1.562125 1.173044 2 6 0 -0.402266 2.547353 0.712998 3 6 0 -0.402266 2.547353 -0.712998 4 6 0 0.447750 1.562125 -1.173044 5 6 0 1.267015 1.079889 0.000000 6 1 0 2.172155 1.709415 0.000000 7 1 0 1.591109 0.038844 0.000000 8 6 0 -1.084225 -0.376901 -0.679611 9 6 0 -1.084225 -0.376901 0.679611 10 1 0 -1.764672 0.077017 1.383760 11 6 0 -0.161952 -1.470087 1.115285 12 8 0 -0.027603 -2.313290 0.000000 13 6 0 -0.161952 -1.470087 -1.115285 14 8 0 0.455166 -1.640136 -2.129729 15 8 0 0.455166 -1.640136 2.129729 16 1 0 -1.764672 0.077017 -1.383760 17 1 0 0.636706 1.313474 -2.210491 18 1 0 -0.881464 3.295021 -1.336206 19 1 0 -0.881464 3.295021 1.336206 20 1 0 0.636706 1.313474 2.210491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5409077 0.8989145 0.6910014 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 690.6733911729 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 7.03D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005561 Ang= -0.64 deg. Initial guess 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") 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") 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) = -573.352294197 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0090 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000933299 -0.001994376 0.007215641 2 6 -0.005345283 -0.012644247 -0.009354554 3 6 0.009966693 -0.012644247 -0.004092038 4 6 -0.005171976 -0.001994376 0.005117342 5 6 -0.001576860 0.005995463 0.004588079 6 1 0.000934223 -0.001272158 -0.002718244 7 1 0.000044037 -0.001806293 -0.000128133 8 6 0.004201711 0.010060315 -0.000901358 9 6 -0.002759842 0.010060315 -0.003293949 10 1 0.000905758 -0.003502657 0.002832214 11 6 0.000973983 0.004657558 0.007262999 12 8 0.005323209 -0.021471027 -0.015488568 13 6 -0.005233178 0.004657558 0.005129682 14 8 0.002238573 0.008335263 0.001870505 15 8 -0.002915505 0.008335263 0.000099119 16 1 -0.002455510 -0.003502657 0.001676992 17 1 -0.000129383 -0.004475363 -0.001026821 18 1 -0.000072713 0.008840515 0.001060382 19 1 -0.000594527 0.008840515 0.000881041 20 1 0.000733292 -0.004475363 -0.000730331 ------------------------------------------------------------------- Cartesian Forces: Max 0.021471027 RMS 0.006132868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009084996 RMS 0.002590773 Search for a saddle point. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00214 0.00864 0.01147 0.01712 0.01857 Eigenvalues --- 0.02061 0.02362 0.02985 0.03311 0.03491 Eigenvalues --- 0.03866 0.03917 0.03985 0.04570 0.05304 Eigenvalues --- 0.05830 0.06387 0.06573 0.06741 0.06827 Eigenvalues --- 0.06849 0.07109 0.08013 0.09527 0.10025 Eigenvalues --- 0.10625 0.13136 0.13400 0.14230 0.15064 Eigenvalues --- 0.16324 0.20265 0.24898 0.24935 0.25550 Eigenvalues --- 0.27821 0.31043 0.31553 0.33417 0.34840 Eigenvalues --- 0.35312 0.35407 0.35408 0.35442 0.35443 Eigenvalues --- 0.35964 0.35965 0.38454 0.40719 0.41792 Eigenvalues --- 0.43628 0.45209 1.04156 1.04161 Eigenvectors required to have negative eigenvalues: R10 R3 D77 D75 D65 1 -0.42414 -0.42414 0.22152 -0.22152 -0.17377 D71 D74 D76 D69 D63 1 0.17377 -0.15842 0.15842 0.15451 -0.15451 RFO step: Lambda0=5.012124460D-03 Lambda=-1.22005494D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.02554471 RMS(Int)= 0.00062284 Iteration 2 RMS(Cart)= 0.00076872 RMS(Int)= 0.00024565 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00024565 ClnCor: largest displacement from symmetrization is 1.35D-07 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60812 -0.00697 0.00000 -0.01374 -0.01376 2.59437 R2 2.85329 -0.00064 0.00000 -0.00276 -0.00285 2.85044 R3 4.76205 0.00836 0.00000 0.20263 0.20266 4.96471 R4 2.04739 -0.00019 0.00000 -0.00013 -0.00013 2.04726 R5 2.69474 0.00514 0.00000 0.01470 0.01466 2.70940 R6 2.05018 0.00028 0.00000 0.00045 0.00045 2.05063 R7 2.60812 -0.00697 0.00000 -0.01374 -0.01376 2.59437 R8 2.05018 0.00028 0.00000 0.00045 0.00045 2.05063 R9 2.85329 -0.00064 0.00000 -0.00276 -0.00285 2.85044 R10 4.76205 0.00836 0.00000 0.20263 0.20266 4.96471 R11 2.04739 -0.00019 0.00000 -0.00013 -0.00013 2.04726 R12 2.08349 0.00144 0.00000 0.00206 0.00206 2.08555 R13 2.06042 -0.00052 0.00000 0.00022 0.00022 2.06063 R14 2.56856 -0.00063 0.00000 -0.00855 -0.00825 2.56031 R15 2.82541 -0.00002 0.00000 0.00223 0.00227 2.82768 R16 2.03957 -0.00026 0.00000 -0.00019 -0.00019 2.03938 R17 2.03957 -0.00026 0.00000 -0.00019 -0.00019 2.03938 R18 2.82541 -0.00002 0.00000 0.00223 0.00227 2.82768 R19 2.65431 0.00213 0.00000 0.00467 0.00455 2.65886 R20 2.26676 -0.00078 0.00000 -0.00060 -0.00060 2.26617 R21 2.65431 0.00213 0.00000 0.00467 0.00455 2.65886 R22 2.26676 -0.00078 0.00000 -0.00060 -0.00060 2.26617 A1 1.87885 0.00014 0.00000 0.00756 0.00675 1.88560 A2 1.68061 -0.00127 0.00000 -0.01912 -0.01901 1.66160 A3 2.20238 0.00020 0.00000 0.00679 0.00607 2.20845 A4 1.50273 0.00080 0.00000 -0.02197 -0.02195 1.48078 A5 2.18462 -0.00036 0.00000 -0.00195 -0.00266 2.18196 A6 1.68799 0.00051 0.00000 -0.02056 -0.02053 1.66746 A7 1.91063 -0.00018 0.00000 0.00128 0.00103 1.91166 A8 2.18036 0.00132 0.00000 0.00294 0.00302 2.18338 A9 2.18271 -0.00070 0.00000 -0.00584 -0.00572 2.17699 A10 1.91063 -0.00018 0.00000 0.00128 0.00103 1.91166 A11 2.18271 -0.00070 0.00000 -0.00584 -0.00572 2.17699 A12 2.18036 0.00132 0.00000 0.00294 0.00302 2.18338 A13 1.87885 0.00014 0.00000 0.00756 0.00675 1.88560 A14 1.68061 -0.00127 0.00000 -0.01912 -0.01901 1.66160 A15 2.20238 0.00020 0.00000 0.00679 0.00607 2.20845 A16 1.50273 0.00080 0.00000 -0.02197 -0.02195 1.48078 A17 2.18462 -0.00036 0.00000 -0.00195 -0.00266 2.18196 A18 1.68799 0.00051 0.00000 -0.02056 -0.02053 1.66746 A19 1.77947 0.00033 0.00000 0.00897 0.00835 1.78782 A20 1.83702 0.00034 0.00000 -0.00182 -0.00175 1.83527 A21 2.05582 0.00016 0.00000 0.00251 0.00271 2.05854 A22 1.83702 0.00034 0.00000 -0.00182 -0.00175 1.83527 A23 2.05582 0.00016 0.00000 0.00251 0.00271 2.05854 A24 1.87669 -0.00122 0.00000 -0.01082 -0.01091 1.86578 A25 1.76788 -0.00033 0.00000 -0.00632 -0.00622 1.76166 A26 1.70171 0.00015 0.00000 -0.00578 -0.00578 1.69593 A27 1.50266 0.00040 0.00000 -0.03433 -0.03433 1.46832 A28 1.86648 -0.00007 0.00000 -0.00137 -0.00148 1.86500 A29 2.28157 -0.00107 0.00000 -0.00154 -0.00229 2.27928 A30 2.10167 0.00109 0.00000 0.01705 0.01642 2.11809 A31 1.76788 -0.00033 0.00000 -0.00632 -0.00622 1.76166 A32 1.50266 0.00040 0.00000 -0.03433 -0.03433 1.46832 A33 1.70171 0.00015 0.00000 -0.00578 -0.00578 1.69593 A34 2.28157 -0.00107 0.00000 -0.00154 -0.00229 2.27928 A35 1.86648 -0.00007 0.00000 -0.00137 -0.00148 1.86500 A36 2.10167 0.00109 0.00000 0.01705 0.01642 2.11809 A37 1.84061 0.00432 0.00000 0.00129 0.00122 1.84183 A38 2.30155 -0.00256 0.00000 -0.00317 -0.00359 2.29797 A39 2.13791 -0.00188 0.00000 -0.00152 -0.00196 2.13595 A40 1.83480 -0.00271 0.00000 -0.01366 -0.01366 1.82114 A41 1.84061 0.00432 0.00000 0.00129 0.00122 1.84183 A42 2.30155 -0.00256 0.00000 -0.00317 -0.00359 2.29797 A43 2.13791 -0.00188 0.00000 -0.00152 -0.00196 2.13595 D1 0.21381 -0.00043 0.00000 -0.04250 -0.04251 0.17129 D2 -2.78613 -0.00363 0.00000 -0.02995 -0.03006 -2.81619 D3 -1.32026 -0.00089 0.00000 -0.01408 -0.01392 -1.33418 D4 1.96299 -0.00408 0.00000 -0.00153 -0.00147 1.96152 D5 -3.11945 -0.00061 0.00000 0.02497 0.02527 -3.09418 D6 0.16380 -0.00380 0.00000 0.03752 0.03772 0.20152 D7 -0.32333 0.00058 0.00000 0.06388 0.06395 -0.25938 D8 1.59065 0.00117 0.00000 0.06460 0.06454 1.65519 D9 -2.60211 -0.00004 0.00000 0.05082 0.05085 -2.55126 D10 1.34119 -0.00051 0.00000 0.03663 0.03664 1.37783 D11 -3.02801 0.00008 0.00000 0.03735 0.03723 -2.99078 D12 -0.93759 -0.00113 0.00000 0.02358 0.02354 -0.91405 D13 3.00747 0.00067 0.00000 -0.00392 -0.00372 3.00374 D14 -1.36174 0.00127 0.00000 -0.00320 -0.00314 -1.36487 D15 0.72869 0.00006 0.00000 -0.01697 -0.01683 0.71186 D16 1.19825 0.00058 0.00000 0.00483 0.00483 1.20308 D17 -1.08437 0.00162 0.00000 0.01396 0.01387 -1.07050 D18 3.10112 0.00048 0.00000 0.00062 0.00057 3.10169 D19 -0.67538 0.00031 0.00000 -0.00142 -0.00117 -0.67656 D20 -2.95800 0.00136 0.00000 0.00771 0.00787 -2.95014 D21 1.22748 0.00022 0.00000 -0.00563 -0.00543 1.22205 D22 -2.85670 0.00060 0.00000 0.00264 0.00271 -2.85399 D23 1.14386 0.00164 0.00000 0.01177 0.01175 1.15562 D24 -0.95384 0.00050 0.00000 -0.00158 -0.00155 -0.95538 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.99970 -0.00341 0.00000 0.01168 0.01153 -2.98818 D27 2.99970 0.00341 0.00000 -0.01168 -0.01153 2.98818 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.21381 0.00043 0.00000 0.04250 0.04251 -0.17129 D30 1.32026 0.00089 0.00000 0.01408 0.01392 1.33418 D31 3.11945 0.00061 0.00000 -0.02497 -0.02527 3.09418 D32 2.78613 0.00363 0.00000 0.02995 0.03006 2.81619 D33 -1.96299 0.00408 0.00000 0.00153 0.00147 -1.96152 D34 -0.16380 0.00380 0.00000 -0.03752 -0.03772 -0.20152 D35 0.32333 -0.00058 0.00000 -0.06388 -0.06395 0.25938 D36 -1.59065 -0.00117 0.00000 -0.06460 -0.06454 -1.65519 D37 2.60211 0.00004 0.00000 -0.05082 -0.05085 2.55126 D38 -1.34119 0.00051 0.00000 -0.03663 -0.03664 -1.37783 D39 3.02801 -0.00008 0.00000 -0.03735 -0.03723 2.99078 D40 0.93759 0.00113 0.00000 -0.02358 -0.02354 0.91405 D41 -3.00747 -0.00067 0.00000 0.00392 0.00372 -3.00374 D42 1.36174 -0.00127 0.00000 0.00320 0.00314 1.36487 D43 -0.72869 -0.00006 0.00000 0.01697 0.01683 -0.71186 D44 -1.19825 -0.00058 0.00000 -0.00483 -0.00483 -1.20308 D45 -3.10112 -0.00048 0.00000 -0.00062 -0.00057 -3.10169 D46 1.08437 -0.00162 0.00000 -0.01396 -0.01387 1.07050 D47 0.67538 -0.00031 0.00000 0.00142 0.00117 0.67656 D48 -1.22748 -0.00022 0.00000 0.00563 0.00543 -1.22205 D49 2.95800 -0.00136 0.00000 -0.00771 -0.00787 2.95014 D50 2.85670 -0.00060 0.00000 -0.00264 -0.00271 2.85399 D51 0.95384 -0.00050 0.00000 0.00158 0.00155 0.95538 D52 -1.14386 -0.00164 0.00000 -0.01177 -0.01175 -1.15562 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.65116 -0.00003 0.00000 -0.05221 -0.05200 1.59916 D55 -1.77213 -0.00003 0.00000 0.00882 0.00878 -1.76335 D56 1.77213 0.00003 0.00000 -0.00882 -0.00878 1.76335 D57 -2.85989 0.00000 0.00000 -0.06103 -0.06078 -2.92067 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.65116 0.00003 0.00000 0.05221 0.05200 -1.59916 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.85989 0.00000 0.00000 0.06103 0.06078 2.92067 D62 2.15177 -0.00495 0.00000 0.00490 0.00511 2.15688 D63 -0.90436 -0.00316 0.00000 0.05153 0.05169 -0.85267 D64 0.33184 -0.00464 0.00000 0.01394 0.01404 0.34588 D65 -2.72429 -0.00285 0.00000 0.06057 0.06062 -2.66367 D66 -2.56296 -0.00425 0.00000 -0.03633 -0.03664 -2.59960 D67 0.66410 -0.00246 0.00000 0.01029 0.00993 0.67403 D68 -2.15177 0.00495 0.00000 -0.00490 -0.00511 -2.15688 D69 0.90436 0.00316 0.00000 -0.05153 -0.05169 0.85267 D70 -0.33184 0.00464 0.00000 -0.01394 -0.01404 -0.34588 D71 2.72429 0.00285 0.00000 -0.06057 -0.06062 2.66367 D72 2.56296 0.00425 0.00000 0.03633 0.03664 2.59960 D73 -0.66410 0.00246 0.00000 -0.01029 -0.00993 -0.67403 D74 0.53828 -0.00908 0.00000 0.01908 0.01918 0.55746 D75 -2.52787 -0.00742 0.00000 0.06036 0.06048 -2.46740 D76 -0.53828 0.00908 0.00000 -0.01908 -0.01918 -0.55746 D77 2.52787 0.00742 0.00000 -0.06036 -0.06048 2.46740 Item Value Threshold Converged? Maximum Force 0.009085 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.101585 0.001800 NO RMS Displacement 0.025948 0.001200 NO Predicted change in Energy=-1.525749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048964 -0.121142 0.084062 2 6 0 -0.034437 -0.030070 1.453841 3 6 0 1.321472 -0.030070 1.919848 4 6 0 2.175011 -0.121142 0.848411 5 6 0 1.353322 -0.429254 -0.378425 6 1 0 1.388535 -1.527549 -0.480881 7 1 0 1.680682 -0.011345 -1.330920 8 6 0 1.901136 2.385797 0.111869 9 6 0 0.619841 2.385797 -0.328494 10 1 0 -0.301224 2.601318 0.190979 11 6 0 0.674477 2.321091 -1.822442 12 8 0 1.969354 2.747216 -2.170849 13 6 0 2.776459 2.321091 -1.100019 14 8 0 3.881820 1.885421 -1.262674 15 8 0 -0.097346 1.885421 -2.630259 16 1 0 2.308245 2.601318 1.087818 17 1 0 3.257663 -0.102313 0.882891 18 1 0 1.617295 -0.103979 2.961277 19 1 0 -0.907983 -0.103979 2.093373 20 1 0 -0.924065 -0.102313 -0.554312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372881 0.000000 3 C 2.292706 1.433754 0.000000 4 C 2.351658 2.292706 1.372881 0.000000 5 C 1.508387 2.332900 2.332900 1.508387 0.000000 6 H 2.088909 2.830272 2.830272 2.088909 1.103625 7 H 2.237387 3.270608 3.270608 2.237387 1.090440 8 C 3.176225 3.373980 3.072655 2.627213 2.909468 9 C 2.627213 3.072655 3.373980 3.176225 2.909468 10 H 2.736212 2.930903 3.542080 3.738415 3.499444 11 C 3.181607 4.094453 4.466687 3.917852 3.179688 12 O 4.169617 4.986669 4.986669 4.169617 3.698951 13 C 3.917852 4.466687 4.094453 3.181607 3.179688 14 O 4.614223 5.136694 4.511423 3.375822 3.540186 15 O 3.375822 4.511423 5.136694 4.614223 3.540186 16 H 3.738415 3.542080 2.930903 2.736212 3.499444 17 H 3.401803 3.342024 2.197576 1.083365 2.307449 18 H 3.324918 2.237418 1.085149 2.185301 3.365871 19 H 2.185301 1.085149 2.237418 3.324918 3.365871 20 H 1.083365 2.197576 3.342024 3.401803 2.307449 6 7 8 9 10 6 H 0.000000 7 H 1.762609 0.000000 8 C 3.991039 2.806516 0.000000 9 C 3.991039 2.806516 1.354856 0.000000 10 H 4.511565 3.615264 2.214294 1.079196 0.000000 11 C 4.137837 2.587334 2.291384 1.496346 2.254858 12 O 4.633245 2.898011 2.312159 2.312159 3.279488 13 C 4.137837 2.587334 1.496346 2.291384 3.349230 14 O 4.298376 2.906439 2.462287 3.429807 4.485920 15 O 4.298376 2.906439 3.429807 2.462287 2.917784 16 H 4.511565 3.615264 1.079196 2.214294 2.759285 17 H 2.717501 2.719578 2.936891 3.823120 4.522614 18 H 3.731934 4.293664 3.794558 4.244583 4.321330 19 H 3.731934 4.293664 4.244583 3.794558 3.362422 20 H 2.717501 2.719578 3.823120 2.936891 2.872805 11 12 13 14 15 11 C 0.000000 12 O 1.407010 0.000000 13 C 2.222661 1.407010 0.000000 14 O 3.284844 2.285825 1.199203 0.000000 15 O 1.199203 2.285825 3.284844 4.207618 0.000000 16 H 3.349230 3.279488 2.254858 2.917784 4.485920 17 H 4.456968 4.370913 3.168024 2.990670 5.248752 18 H 5.445533 5.881493 4.870190 5.189176 6.177619 19 H 4.870190 5.881493 5.445533 6.177619 5.189176 20 H 3.168024 4.370913 4.456968 5.248752 2.990670 16 17 18 19 20 16 H 0.000000 17 H 2.872805 0.000000 18 H 3.362422 2.647735 0.000000 19 H 4.321330 4.337958 2.670260 0.000000 20 H 4.522614 4.421810 4.337958 2.647735 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458850 1.616541 1.175829 2 6 0 -0.421338 2.564925 0.716877 3 6 0 -0.421338 2.564925 -0.716877 4 6 0 0.458850 1.616541 -1.175829 5 6 0 1.258873 1.113927 0.000000 6 1 0 2.182406 1.718141 0.000000 7 1 0 1.564796 0.067279 0.000000 8 6 0 -1.113220 -0.428561 -0.677428 9 6 0 -1.113220 -0.428561 0.677428 10 1 0 -1.776835 0.052244 1.379642 11 6 0 -0.165852 -1.502467 1.111331 12 8 0 -0.027354 -2.354194 0.000000 13 6 0 -0.165852 -1.502467 -1.111331 14 8 0 0.495251 -1.629026 -2.103809 15 8 0 0.495251 -1.629026 2.103809 16 1 0 -1.776835 0.052244 -1.379642 17 1 0 0.644367 1.356004 -2.210905 18 1 0 -0.920984 3.303616 -1.335130 19 1 0 -0.920984 3.303616 1.335130 20 1 0 0.644367 1.356004 2.210905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5416908 0.8738543 0.6823857 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 687.1109627366 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 7.39D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004866 Ang= -0.56 deg. Initial guess 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") 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") 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) = -573.354155165 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0090 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000832981 0.000048824 0.006006168 2 6 -0.005792143 -0.012938240 -0.008226461 3 6 0.009625635 -0.012938240 -0.002927582 4 6 -0.004349322 0.000048824 0.004225082 5 6 -0.001586911 0.003505964 0.004617324 6 1 0.000921541 -0.001031540 -0.002681342 7 1 -0.000027176 -0.001288732 0.000079072 8 6 0.001458902 0.012048297 -0.002396133 9 6 0.000322380 0.012048297 -0.002786740 10 1 0.000592742 -0.004339429 0.002363390 11 6 0.002500089 0.000948294 0.006823716 12 8 0.004294566 -0.020349660 -0.012495600 13 6 -0.006166790 0.000948294 0.003845028 14 8 0.003525795 0.010076188 0.002377870 15 8 -0.004242664 0.010076188 -0.000292043 16 1 -0.001920416 -0.004339429 0.001499652 17 1 -0.000049613 -0.004932721 -0.000739371 18 1 0.000218513 0.008670770 0.000779865 19 1 -0.000651773 0.008670770 0.000480760 20 1 0.000493664 -0.004932721 -0.000552654 ------------------------------------------------------------------- Cartesian Forces: Max 0.020349660 RMS 0.005986190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008224972 RMS 0.002507757 Search for a saddle point. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00863 0.01146 0.01702 0.01868 Eigenvalues --- 0.02060 0.02360 0.02975 0.03225 0.03483 Eigenvalues --- 0.03743 0.03904 0.04010 0.04550 0.05229 Eigenvalues --- 0.05511 0.06371 0.06531 0.06655 0.06764 Eigenvalues --- 0.06764 0.07089 0.07996 0.09482 0.09993 Eigenvalues --- 0.10579 0.13094 0.13324 0.14103 0.14996 Eigenvalues --- 0.16253 0.20211 0.24735 0.24765 0.25508 Eigenvalues --- 0.27737 0.30956 0.31494 0.33416 0.34840 Eigenvalues --- 0.35292 0.35407 0.35408 0.35442 0.35443 Eigenvalues --- 0.35964 0.35965 0.38412 0.40682 0.41645 Eigenvalues --- 0.43604 0.45158 1.04156 1.04161 Eigenvectors required to have negative eigenvalues: R3 R10 D61 D57 D36 1 -0.51036 -0.51036 -0.16572 0.16572 0.15451 D8 D59 D54 D7 D35 1 -0.15451 -0.14580 0.14580 -0.14215 0.14215 RFO step: Lambda0=3.916551308D-03 Lambda=-1.28243826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03205093 RMS(Int)= 0.00093407 Iteration 2 RMS(Cart)= 0.00109180 RMS(Int)= 0.00042859 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00042859 ClnCor: largest displacement from symmetrization is 5.20D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59437 -0.00626 0.00000 0.01183 0.01196 2.60633 R2 2.85044 -0.00034 0.00000 0.00202 0.00175 2.85219 R3 4.96471 0.00822 0.00000 -0.19752 -0.19752 4.76719 R4 2.04726 -0.00016 0.00000 0.00013 0.00013 2.04740 R5 2.70940 0.00548 0.00000 -0.01815 -0.01778 2.69162 R6 2.05063 0.00022 0.00000 -0.00009 -0.00009 2.05054 R7 2.59437 -0.00626 0.00000 0.01183 0.01196 2.60633 R8 2.05063 0.00022 0.00000 -0.00009 -0.00009 2.05054 R9 2.85044 -0.00034 0.00000 0.00202 0.00175 2.85219 R10 4.96471 0.00822 0.00000 -0.19752 -0.19752 4.76719 R11 2.04726 -0.00016 0.00000 0.00013 0.00013 2.04740 R12 2.08555 0.00130 0.00000 -0.00089 -0.00089 2.08466 R13 2.06063 -0.00057 0.00000 -0.00078 -0.00078 2.05985 R14 2.56031 -0.00243 0.00000 0.01785 0.01808 2.57839 R15 2.82768 -0.00055 0.00000 -0.00397 -0.00389 2.82379 R16 2.03938 -0.00023 0.00000 0.00016 0.00016 2.03954 R17 2.03938 -0.00023 0.00000 0.00016 0.00016 2.03954 R18 2.82768 -0.00055 0.00000 -0.00397 -0.00389 2.82379 R19 2.65886 0.00108 0.00000 -0.00254 -0.00274 2.65613 R20 2.26617 -0.00074 0.00000 0.00065 0.00065 2.26682 R21 2.65886 0.00108 0.00000 -0.00254 -0.00274 2.65613 R22 2.26617 -0.00074 0.00000 0.00065 0.00065 2.26682 A1 1.88560 0.00008 0.00000 -0.00468 -0.00543 1.88017 A2 1.66160 -0.00121 0.00000 0.01412 0.01412 1.67573 A3 2.20845 0.00006 0.00000 -0.00425 -0.00482 2.20364 A4 1.48078 0.00075 0.00000 0.02475 0.02485 1.50563 A5 2.18196 -0.00020 0.00000 0.00085 -0.00012 2.18185 A6 1.66746 0.00077 0.00000 0.02307 0.02307 1.69053 A7 1.91166 -0.00024 0.00000 -0.00068 -0.00098 1.91067 A8 2.18338 0.00115 0.00000 0.00219 0.00179 2.18517 A9 2.17699 -0.00043 0.00000 0.00547 0.00509 2.18208 A10 1.91166 -0.00024 0.00000 -0.00068 -0.00098 1.91067 A11 2.17699 -0.00043 0.00000 0.00547 0.00509 2.18208 A12 2.18338 0.00115 0.00000 0.00219 0.00179 2.18517 A13 1.88560 0.00008 0.00000 -0.00468 -0.00543 1.88017 A14 1.66160 -0.00121 0.00000 0.01412 0.01412 1.67573 A15 2.20845 0.00006 0.00000 -0.00425 -0.00482 2.20364 A16 1.48078 0.00075 0.00000 0.02475 0.02485 1.50563 A17 2.18196 -0.00020 0.00000 0.00085 -0.00012 2.18185 A18 1.66746 0.00077 0.00000 0.02307 0.02307 1.69053 A19 1.78782 0.00037 0.00000 -0.00936 -0.00968 1.77815 A20 1.83527 0.00049 0.00000 0.00252 0.00255 1.83782 A21 2.05854 -0.00007 0.00000 0.00105 0.00118 2.05972 A22 1.83527 0.00049 0.00000 0.00252 0.00255 1.83782 A23 2.05854 -0.00007 0.00000 0.00105 0.00118 2.05972 A24 1.86578 -0.00107 0.00000 0.00274 0.00268 1.86846 A25 1.76166 -0.00006 0.00000 0.00446 0.00451 1.76618 A26 1.69593 0.00010 0.00000 0.00732 0.00753 1.70347 A27 1.46832 0.00009 0.00000 0.04656 0.04674 1.51506 A28 1.86500 0.00035 0.00000 0.00475 0.00384 1.86884 A29 2.27928 -0.00088 0.00000 -0.00966 -0.01048 2.26880 A30 2.11809 0.00051 0.00000 -0.00920 -0.00987 2.10822 A31 1.76166 -0.00006 0.00000 0.00446 0.00451 1.76618 A32 1.46832 0.00009 0.00000 0.04656 0.04674 1.51506 A33 1.69593 0.00010 0.00000 0.00732 0.00753 1.70347 A34 2.27928 -0.00088 0.00000 -0.00966 -0.01048 2.26880 A35 1.86500 0.00035 0.00000 0.00475 0.00384 1.86884 A36 2.11809 0.00051 0.00000 -0.00920 -0.00987 2.10822 A37 1.84183 0.00318 0.00000 0.01777 0.01621 1.85804 A38 2.29797 -0.00201 0.00000 -0.00895 -0.00821 2.28975 A39 2.13595 -0.00121 0.00000 -0.00878 -0.00797 2.12798 A40 1.82114 -0.00159 0.00000 0.02776 0.02532 1.84646 A41 1.84183 0.00318 0.00000 0.01777 0.01621 1.85804 A42 2.29797 -0.00201 0.00000 -0.00895 -0.00821 2.28975 A43 2.13595 -0.00121 0.00000 -0.00878 -0.00797 2.12798 D1 0.17129 -0.00017 0.00000 0.04043 0.04041 0.21171 D2 -2.81619 -0.00344 0.00000 -0.00792 -0.00796 -2.82415 D3 -1.33418 -0.00057 0.00000 0.01015 0.01017 -1.32400 D4 1.96152 -0.00384 0.00000 -0.03820 -0.03820 1.92332 D5 -3.09418 -0.00063 0.00000 -0.02897 -0.02880 -3.12298 D6 0.20152 -0.00390 0.00000 -0.07732 -0.07718 0.12434 D7 -0.25938 0.00017 0.00000 -0.06053 -0.06044 -0.31982 D8 1.65519 0.00101 0.00000 -0.06039 -0.06038 1.59481 D9 -2.55126 -0.00003 0.00000 -0.05434 -0.05428 -2.60555 D10 1.37783 -0.00087 0.00000 -0.03739 -0.03740 1.34043 D11 -2.99078 -0.00003 0.00000 -0.03726 -0.03734 -3.02813 D12 -0.91405 -0.00107 0.00000 -0.03120 -0.03124 -0.94529 D13 3.00374 0.00060 0.00000 0.00799 0.00810 3.01184 D14 -1.36487 0.00144 0.00000 0.00813 0.00815 -1.35672 D15 0.71186 0.00041 0.00000 0.01418 0.01426 0.72611 D16 1.20308 0.00055 0.00000 -0.00349 -0.00330 1.19978 D17 -1.07050 0.00143 0.00000 -0.00151 -0.00172 -1.07221 D18 3.10169 0.00092 0.00000 0.00414 0.00351 3.10520 D19 -0.67656 0.00033 0.00000 0.00050 0.00093 -0.67562 D20 -2.95014 0.00122 0.00000 0.00247 0.00252 -2.94762 D21 1.22205 0.00070 0.00000 0.00812 0.00774 1.22979 D22 -2.85399 0.00052 0.00000 -0.00074 -0.00045 -2.85444 D23 1.15562 0.00141 0.00000 0.00123 0.00113 1.15675 D24 -0.95538 0.00089 0.00000 0.00688 0.00636 -0.94902 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.98818 -0.00343 0.00000 -0.04778 -0.04792 -3.03609 D27 2.98818 0.00343 0.00000 0.04778 0.04792 3.03609 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.17129 0.00017 0.00000 -0.04043 -0.04041 -0.21171 D30 1.33418 0.00057 0.00000 -0.01015 -0.01017 1.32400 D31 3.09418 0.00063 0.00000 0.02897 0.02880 3.12298 D32 2.81619 0.00344 0.00000 0.00792 0.00796 2.82415 D33 -1.96152 0.00384 0.00000 0.03820 0.03820 -1.92332 D34 -0.20152 0.00390 0.00000 0.07732 0.07718 -0.12434 D35 0.25938 -0.00017 0.00000 0.06053 0.06044 0.31982 D36 -1.65519 -0.00101 0.00000 0.06039 0.06038 -1.59481 D37 2.55126 0.00003 0.00000 0.05434 0.05428 2.60555 D38 -1.37783 0.00087 0.00000 0.03739 0.03740 -1.34043 D39 2.99078 0.00003 0.00000 0.03726 0.03734 3.02813 D40 0.91405 0.00107 0.00000 0.03120 0.03124 0.94529 D41 -3.00374 -0.00060 0.00000 -0.00799 -0.00810 -3.01184 D42 1.36487 -0.00144 0.00000 -0.00813 -0.00815 1.35672 D43 -0.71186 -0.00041 0.00000 -0.01418 -0.01426 -0.72611 D44 -1.20308 -0.00055 0.00000 0.00349 0.00330 -1.19978 D45 -3.10169 -0.00092 0.00000 -0.00414 -0.00351 -3.10520 D46 1.07050 -0.00143 0.00000 0.00151 0.00172 1.07221 D47 0.67656 -0.00033 0.00000 -0.00050 -0.00093 0.67562 D48 -1.22205 -0.00070 0.00000 -0.00812 -0.00774 -1.22979 D49 2.95014 -0.00122 0.00000 -0.00247 -0.00252 2.94762 D50 2.85399 -0.00052 0.00000 0.00074 0.00045 2.85444 D51 0.95538 -0.00089 0.00000 -0.00688 -0.00636 0.94902 D52 -1.15562 -0.00141 0.00000 -0.00123 -0.00113 -1.15675 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.59916 -0.00012 0.00000 0.06390 0.06366 1.66283 D55 -1.76335 -0.00018 0.00000 -0.01064 -0.01070 -1.77405 D56 1.76335 0.00018 0.00000 0.01064 0.01070 1.77405 D57 -2.92067 0.00006 0.00000 0.07454 0.07436 -2.84630 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.59916 0.00012 0.00000 -0.06390 -0.06366 -1.66283 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.92067 -0.00006 0.00000 -0.07454 -0.07436 2.84630 D62 2.15688 -0.00427 0.00000 -0.05648 -0.05647 2.10041 D63 -0.85267 -0.00399 0.00000 -0.05669 -0.05653 -0.90921 D64 0.34588 -0.00431 0.00000 -0.06471 -0.06470 0.28117 D65 -2.66367 -0.00403 0.00000 -0.06492 -0.06477 -2.72844 D66 -2.59960 -0.00405 0.00000 0.00176 0.00173 -2.59787 D67 0.67403 -0.00377 0.00000 0.00155 0.00167 0.67570 D68 -2.15688 0.00427 0.00000 0.05648 0.05647 -2.10041 D69 0.85267 0.00399 0.00000 0.05669 0.05653 0.90921 D70 -0.34588 0.00431 0.00000 0.06471 0.06470 -0.28117 D71 2.66367 0.00403 0.00000 0.06492 0.06477 2.72844 D72 2.59960 0.00405 0.00000 -0.00176 -0.00173 2.59787 D73 -0.67403 0.00377 0.00000 -0.00155 -0.00167 -0.67570 D74 0.55746 -0.00817 0.00000 -0.10170 -0.10220 0.45527 D75 -2.46740 -0.00780 0.00000 -0.10160 -0.10199 -2.56939 D76 -0.55746 0.00817 0.00000 0.10170 0.10220 -0.45527 D77 2.46740 0.00780 0.00000 0.10160 0.10199 2.56939 Item Value Threshold Converged? Maximum Force 0.008225 0.000450 NO RMS Force 0.002508 0.000300 NO Maximum Displacement 0.184064 0.001800 NO RMS Displacement 0.031704 0.001200 NO Predicted change in Energy=-2.441449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037133 -0.078553 0.061534 2 6 0 -0.024525 -0.020745 1.439472 3 6 0 1.322487 -0.020745 1.902422 4 6 0 2.179529 -0.078553 0.823370 5 6 0 1.359656 -0.420443 -0.396852 6 1 0 1.382713 -1.521316 -0.463941 7 1 0 1.690978 -0.034398 -1.360879 8 6 0 1.898755 2.331681 0.133515 9 6 0 0.608412 2.331681 -0.309958 10 1 0 -0.302614 2.592390 0.206670 11 6 0 0.657557 2.295284 -1.802992 12 8 0 1.968045 2.649814 -2.167041 13 6 0 2.777847 2.295284 -1.074278 14 8 0 3.908089 1.919932 -1.217740 15 8 0 -0.145689 1.919932 -2.610968 16 1 0 2.299695 2.592390 1.101048 17 1 0 3.262196 -0.076220 0.864130 18 1 0 1.623151 -0.074940 2.943626 19 1 0 -0.901751 -0.074940 2.075852 20 1 0 -0.916107 -0.076220 -0.571895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379208 0.000000 3 C 2.289274 1.424346 0.000000 4 C 2.343925 2.289274 1.379208 0.000000 5 C 1.509312 2.334053 2.334053 1.509312 0.000000 6 H 2.091327 2.802680 2.802680 2.091327 1.103156 7 H 2.238655 3.284068 3.284068 2.238655 1.090025 8 C 3.092260 3.307331 2.999171 2.522690 2.854139 9 C 2.522690 2.999171 3.307331 3.092260 2.854139 10 H 2.688025 2.902690 3.513545 3.698011 3.493500 11 C 3.097444 4.042624 4.419980 3.853477 3.137730 12 O 4.053550 4.910108 4.910108 4.053550 3.595857 13 C 3.853477 4.419980 4.042624 3.097444 3.137730 14 O 4.603831 5.127617 4.492992 3.338861 3.556083 15 O 3.338861 4.492992 5.127617 4.603831 3.556083 16 H 3.698011 3.513545 2.902690 2.688025 3.493500 17 H 3.395546 3.337158 2.200817 1.083436 2.308295 18 H 3.326110 2.231647 1.085100 2.192044 3.368619 19 H 2.192044 1.085100 2.231647 3.326110 3.368619 20 H 1.083436 2.200817 3.337158 3.395546 2.308295 6 7 8 9 10 6 H 0.000000 7 H 1.763647 0.000000 8 C 3.933044 2.806192 0.000000 9 C 3.933044 2.806192 1.364425 0.000000 10 H 4.495844 3.651251 2.217960 1.079278 0.000000 11 C 4.109178 2.586666 2.300426 1.494286 2.246985 12 O 4.543290 2.816319 2.323482 2.323482 3.285376 13 C 4.109178 2.586666 1.494286 2.300426 3.349379 14 O 4.334503 2.958965 2.456186 3.446952 4.495683 15 O 4.334503 2.958965 3.446952 2.456186 2.901019 16 H 4.495844 3.651251 1.079278 2.217960 2.751712 17 H 2.717449 2.724177 2.861950 3.770815 4.501289 18 H 3.709626 4.305230 3.710055 4.172210 4.279503 19 H 3.709626 4.305230 4.172210 3.710055 3.311715 20 H 2.717449 2.724177 3.770815 2.861950 2.846756 11 12 13 14 15 11 C 0.000000 12 O 1.405561 0.000000 13 C 2.242020 1.405561 0.000000 14 O 3.324059 2.279840 1.199549 0.000000 15 O 1.199549 2.279840 3.324059 4.286514 0.000000 16 H 3.349379 3.285376 2.246985 2.901019 4.495683 17 H 4.418339 4.277159 3.100976 2.955670 5.260666 18 H 5.392655 5.801909 4.805709 5.149507 6.161317 19 H 4.805709 5.801909 5.392655 6.161317 5.149507 20 H 3.100976 4.277159 4.418339 5.260666 2.955670 16 17 18 19 20 16 H 0.000000 17 H 2.846756 0.000000 18 H 3.311715 2.647786 0.000000 19 H 4.279503 4.336671 2.669861 0.000000 20 H 4.501289 4.418187 4.336671 2.647786 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453536 1.559432 1.171963 2 6 0 -0.397914 2.542205 0.712173 3 6 0 -0.397914 2.542205 -0.712173 4 6 0 0.453536 1.559432 -1.171963 5 6 0 1.272371 1.075658 0.000000 6 1 0 2.179656 1.703183 0.000000 7 1 0 1.602228 0.036741 0.000000 8 6 0 -1.088258 -0.376279 -0.682212 9 6 0 -1.088258 -0.376279 0.682212 10 1 0 -1.779637 0.077256 1.375856 11 6 0 -0.173598 -1.473432 1.121010 12 8 0 0.026362 -2.297418 0.000000 13 6 0 -0.173598 -1.473432 -1.121010 14 8 0 0.432899 -1.634962 -2.143257 15 8 0 0.432899 -1.634962 2.143257 16 1 0 -1.779637 0.077256 -1.375856 17 1 0 0.646157 1.312270 -2.209094 18 1 0 -0.905817 3.271348 -1.334931 19 1 0 -0.905817 3.271348 1.334931 20 1 0 0.646157 1.312270 2.209094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5304015 0.9030881 0.6916365 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 690.4987808025 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 7.18D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 0.004737 Ang= 0.54 deg. Initial guess 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") 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") 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) = -573.356715177 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000352944 -0.002140253 0.005876210 2 6 -0.006447244 -0.010503129 -0.008645710 3 6 0.010400060 -0.010503129 -0.002855522 4 6 -0.003890816 -0.002140253 0.004417687 5 6 -0.001691242 0.003958079 0.004920888 6 1 0.000813455 -0.001084945 -0.002366854 7 1 0.000014607 -0.000731503 -0.000042502 8 6 -0.001318958 0.012998852 -0.004080088 9 6 0.003548547 0.012998852 -0.002407193 10 1 0.000352425 -0.003920965 0.002002123 11 6 0.003434566 -0.002060771 0.006404120 12 8 0.002566282 -0.017035714 -0.007466930 13 6 -0.006645879 -0.002060771 0.002939610 14 8 0.004195211 0.009663627 0.001761952 15 8 -0.004392004 0.009663627 -0.001189357 16 1 -0.001508783 -0.003920965 0.001362451 17 1 -0.000136970 -0.004008763 -0.000868129 18 1 0.000043479 0.007418444 0.000483294 19 1 -0.000331401 0.007418444 0.000354453 20 1 0.000641719 -0.004008763 -0.000600504 ------------------------------------------------------------------- Cartesian Forces: Max 0.017035714 RMS 0.005530596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007864950 RMS 0.002246821 Search for a saddle point. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00864 0.01146 0.01547 0.01767 Eigenvalues --- 0.02063 0.02202 0.02363 0.02986 0.03493 Eigenvalues --- 0.03627 0.03921 0.03972 0.04675 0.05334 Eigenvalues --- 0.05407 0.06387 0.06573 0.06744 0.06834 Eigenvalues --- 0.06867 0.07111 0.08013 0.09478 0.10045 Eigenvalues --- 0.10624 0.13181 0.13414 0.14585 0.15259 Eigenvalues --- 0.16328 0.20654 0.24748 0.24786 0.25633 Eigenvalues --- 0.27823 0.31304 0.31855 0.33411 0.34840 Eigenvalues --- 0.35351 0.35407 0.35408 0.35442 0.35442 Eigenvalues --- 0.35964 0.35964 0.38454 0.40792 0.42310 Eigenvalues --- 0.43566 0.44855 1.04102 1.04156 Eigenvectors required to have negative eigenvalues: R3 R10 D36 D8 D61 1 0.50243 0.50243 -0.16288 0.16288 0.16172 D57 D35 D7 D59 D54 1 -0.16172 -0.14909 0.14909 0.14251 -0.14251 RFO step: Lambda0=5.335918272D-03 Lambda=-1.50900758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03607147 RMS(Int)= 0.00131060 Iteration 2 RMS(Cart)= 0.00158771 RMS(Int)= 0.00047622 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00047621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047621 ClnCor: largest displacement from symmetrization is 5.32D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60633 -0.00650 0.00000 0.00863 0.00877 2.61509 R2 2.85219 -0.00056 0.00000 -0.00087 -0.00120 2.85099 R3 4.76719 0.00786 0.00000 -0.19479 -0.19479 4.57240 R4 2.04740 -0.00018 0.00000 -0.00009 -0.00009 2.04730 R5 2.69162 0.00593 0.00000 -0.01246 -0.01204 2.67959 R6 2.05054 0.00010 0.00000 -0.00038 -0.00038 2.05016 R7 2.60633 -0.00650 0.00000 0.00863 0.00877 2.61509 R8 2.05054 0.00010 0.00000 -0.00038 -0.00038 2.05016 R9 2.85219 -0.00056 0.00000 -0.00087 -0.00120 2.85099 R10 4.76719 0.00786 0.00000 -0.19479 -0.19479 4.57240 R11 2.04740 -0.00018 0.00000 -0.00009 -0.00009 2.04730 R12 2.08466 0.00124 0.00000 0.00027 0.00027 2.08493 R13 2.05985 -0.00022 0.00000 0.00015 0.00015 2.06000 R14 2.57839 -0.00426 0.00000 0.01090 0.01121 2.58960 R15 2.82379 -0.00140 0.00000 -0.00895 -0.00886 2.81493 R16 2.03954 -0.00029 0.00000 -0.00031 -0.00031 2.03923 R17 2.03954 -0.00029 0.00000 -0.00031 -0.00031 2.03923 R18 2.82379 -0.00140 0.00000 -0.00895 -0.00886 2.81493 R19 2.65613 -0.00011 0.00000 -0.00539 -0.00563 2.65049 R20 2.26682 0.00072 0.00000 0.00270 0.00270 2.26952 R21 2.65613 -0.00011 0.00000 -0.00539 -0.00563 2.65049 R22 2.26682 0.00072 0.00000 0.00270 0.00270 2.26952 A1 1.88017 0.00006 0.00000 -0.00821 -0.00901 1.87116 A2 1.67573 -0.00113 0.00000 0.01210 0.01216 1.68789 A3 2.20364 0.00004 0.00000 -0.00324 -0.00392 2.19971 A4 1.50563 0.00031 0.00000 0.02829 0.02836 1.53399 A5 2.18185 -0.00011 0.00000 -0.00206 -0.00321 2.17863 A6 1.69053 0.00075 0.00000 0.02550 0.02557 1.71611 A7 1.91067 -0.00028 0.00000 -0.00157 -0.00195 1.90873 A8 2.18517 0.00082 0.00000 0.00128 0.00064 2.18581 A9 2.18208 -0.00026 0.00000 0.00619 0.00556 2.18763 A10 1.91067 -0.00028 0.00000 -0.00157 -0.00195 1.90873 A11 2.18208 -0.00026 0.00000 0.00619 0.00556 2.18763 A12 2.18517 0.00082 0.00000 0.00128 0.00064 2.18581 A13 1.88017 0.00006 0.00000 -0.00821 -0.00901 1.87116 A14 1.67573 -0.00113 0.00000 0.01210 0.01216 1.68789 A15 2.20364 0.00004 0.00000 -0.00324 -0.00392 2.19971 A16 1.50563 0.00031 0.00000 0.02829 0.02836 1.53399 A17 2.18185 -0.00011 0.00000 -0.00206 -0.00321 2.17863 A18 1.69053 0.00075 0.00000 0.02550 0.02557 1.71611 A19 1.77815 0.00062 0.00000 -0.00726 -0.00773 1.77041 A20 1.83782 0.00036 0.00000 0.00136 0.00147 1.83929 A21 2.05972 -0.00018 0.00000 0.00155 0.00172 2.06143 A22 1.83782 0.00036 0.00000 0.00136 0.00147 1.83929 A23 2.05972 -0.00018 0.00000 0.00155 0.00172 2.06143 A24 1.86846 -0.00082 0.00000 0.00151 0.00142 1.86988 A25 1.76618 0.00015 0.00000 0.00538 0.00542 1.77160 A26 1.70347 -0.00043 0.00000 0.00499 0.00519 1.70865 A27 1.51506 0.00016 0.00000 0.05444 0.05477 1.56984 A28 1.86884 0.00056 0.00000 0.00535 0.00441 1.87325 A29 2.26880 -0.00082 0.00000 -0.01506 -0.01615 2.25265 A30 2.10822 0.00027 0.00000 -0.01122 -0.01212 2.09609 A31 1.76618 0.00015 0.00000 0.00538 0.00542 1.77160 A32 1.51506 0.00016 0.00000 0.05444 0.05477 1.56984 A33 1.70347 -0.00043 0.00000 0.00499 0.00519 1.70865 A34 2.26880 -0.00082 0.00000 -0.01506 -0.01615 2.25265 A35 1.86884 0.00056 0.00000 0.00535 0.00441 1.87325 A36 2.10822 0.00027 0.00000 -0.01122 -0.01212 2.09609 A37 1.85804 0.00162 0.00000 0.01172 0.01004 1.86808 A38 2.28975 -0.00084 0.00000 -0.00260 -0.00198 2.28777 A39 2.12798 -0.00067 0.00000 -0.00581 -0.00513 2.12285 A40 1.84646 -0.00117 0.00000 0.02691 0.02439 1.87085 A41 1.85804 0.00162 0.00000 0.01172 0.01004 1.86808 A42 2.28975 -0.00084 0.00000 -0.00260 -0.00198 2.28777 A43 2.12798 -0.00067 0.00000 -0.00581 -0.00513 2.12285 D1 0.21171 -0.00035 0.00000 0.04310 0.04297 0.25468 D2 -2.82415 -0.00317 0.00000 -0.01644 -0.01650 -2.84065 D3 -1.32400 -0.00033 0.00000 0.01023 0.01024 -1.31377 D4 1.92332 -0.00315 0.00000 -0.04931 -0.04923 1.87409 D5 -3.12298 -0.00042 0.00000 -0.03069 -0.03069 3.12952 D6 0.12434 -0.00324 0.00000 -0.09023 -0.09016 0.03419 D7 -0.31982 0.00038 0.00000 -0.06511 -0.06502 -0.38484 D8 1.59481 0.00111 0.00000 -0.06586 -0.06579 1.52902 D9 -2.60555 0.00021 0.00000 -0.06192 -0.06177 -2.66732 D10 1.34043 -0.00071 0.00000 -0.04319 -0.04327 1.29716 D11 -3.02813 0.00002 0.00000 -0.04393 -0.04403 -3.07216 D12 -0.94529 -0.00087 0.00000 -0.04000 -0.04002 -0.98531 D13 3.01184 0.00043 0.00000 0.00767 0.00760 3.01944 D14 -1.35672 0.00116 0.00000 0.00693 0.00683 -1.34989 D15 0.72611 0.00026 0.00000 0.01086 0.01085 0.73696 D16 1.19978 0.00054 0.00000 -0.00246 -0.00220 1.19758 D17 -1.07221 0.00134 0.00000 0.00091 0.00064 -1.07158 D18 3.10520 0.00105 0.00000 0.00551 0.00491 3.11011 D19 -0.67562 0.00041 0.00000 0.00368 0.00423 -0.67139 D20 -2.94762 0.00121 0.00000 0.00705 0.00707 -2.94055 D21 1.22979 0.00092 0.00000 0.01166 0.01134 1.24114 D22 -2.85444 0.00049 0.00000 0.00279 0.00310 -2.85134 D23 1.15675 0.00128 0.00000 0.00616 0.00593 1.16268 D24 -0.94902 0.00100 0.00000 0.01076 0.01021 -0.93882 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.03609 -0.00289 0.00000 -0.05905 -0.05918 -3.09527 D27 3.03609 0.00289 0.00000 0.05905 0.05918 3.09527 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.21171 0.00035 0.00000 -0.04310 -0.04297 -0.25468 D30 1.32400 0.00033 0.00000 -0.01023 -0.01024 1.31377 D31 3.12298 0.00042 0.00000 0.03069 0.03069 -3.12952 D32 2.82415 0.00317 0.00000 0.01644 0.01650 2.84065 D33 -1.92332 0.00315 0.00000 0.04931 0.04923 -1.87409 D34 -0.12434 0.00324 0.00000 0.09023 0.09016 -0.03419 D35 0.31982 -0.00038 0.00000 0.06511 0.06502 0.38484 D36 -1.59481 -0.00111 0.00000 0.06586 0.06579 -1.52902 D37 2.60555 -0.00021 0.00000 0.06192 0.06177 2.66732 D38 -1.34043 0.00071 0.00000 0.04319 0.04327 -1.29716 D39 3.02813 -0.00002 0.00000 0.04393 0.04403 3.07216 D40 0.94529 0.00087 0.00000 0.04000 0.04002 0.98531 D41 -3.01184 -0.00043 0.00000 -0.00767 -0.00760 -3.01944 D42 1.35672 -0.00116 0.00000 -0.00693 -0.00683 1.34989 D43 -0.72611 -0.00026 0.00000 -0.01086 -0.01085 -0.73696 D44 -1.19978 -0.00054 0.00000 0.00246 0.00220 -1.19758 D45 -3.10520 -0.00105 0.00000 -0.00551 -0.00491 -3.11011 D46 1.07221 -0.00134 0.00000 -0.00091 -0.00064 1.07158 D47 0.67562 -0.00041 0.00000 -0.00368 -0.00423 0.67139 D48 -1.22979 -0.00092 0.00000 -0.01166 -0.01134 -1.24114 D49 2.94762 -0.00121 0.00000 -0.00705 -0.00707 2.94055 D50 2.85444 -0.00049 0.00000 -0.00279 -0.00310 2.85134 D51 0.94902 -0.00100 0.00000 -0.01076 -0.01021 0.93882 D52 -1.15675 -0.00128 0.00000 -0.00616 -0.00593 -1.16268 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.66283 0.00012 0.00000 0.07311 0.07268 1.73550 D55 -1.77405 0.00026 0.00000 -0.00872 -0.00875 -1.78280 D56 1.77405 -0.00026 0.00000 0.00872 0.00875 1.78280 D57 -2.84630 -0.00015 0.00000 0.08183 0.08142 -2.76488 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.66283 -0.00012 0.00000 -0.07311 -0.07268 -1.73550 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.84630 0.00015 0.00000 -0.08183 -0.08142 2.76488 D62 2.10041 -0.00313 0.00000 -0.05959 -0.05952 2.04089 D63 -0.90921 -0.00405 0.00000 -0.08870 -0.08858 -0.99779 D64 0.28117 -0.00326 0.00000 -0.06824 -0.06813 0.21304 D65 -2.72844 -0.00418 0.00000 -0.09736 -0.09720 -2.82564 D66 -2.59787 -0.00316 0.00000 0.00565 0.00575 -2.59212 D67 0.67570 -0.00408 0.00000 -0.02346 -0.02331 0.65239 D68 -2.10041 0.00313 0.00000 0.05959 0.05952 -2.04089 D69 0.90921 0.00405 0.00000 0.08870 0.08858 0.99779 D70 -0.28117 0.00326 0.00000 0.06824 0.06813 -0.21304 D71 2.72844 0.00418 0.00000 0.09736 0.09720 2.82564 D72 2.59787 0.00316 0.00000 -0.00565 -0.00575 2.59212 D73 -0.67570 0.00408 0.00000 0.02346 0.02331 -0.65239 D74 0.45527 -0.00599 0.00000 -0.10777 -0.10826 0.34701 D75 -2.56939 -0.00677 0.00000 -0.13369 -0.13412 -2.70350 D76 -0.45527 0.00599 0.00000 0.10777 0.10826 -0.34701 D77 2.56939 0.00677 0.00000 0.13369 0.13412 2.70350 Item Value Threshold Converged? Maximum Force 0.007865 0.000450 NO RMS Force 0.002247 0.000300 NO Maximum Displacement 0.200555 0.001800 NO RMS Displacement 0.035675 0.001200 NO Predicted change in Energy=-2.889110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024625 -0.039476 0.037995 2 6 0 -0.015005 -0.013977 1.421574 3 6 0 1.325982 -0.013977 1.882453 4 6 0 2.184135 -0.039476 0.797116 5 6 0 1.364555 -0.419733 -0.411107 6 1 0 1.372767 -1.522744 -0.435001 7 1 0 1.700658 -0.074764 -1.389044 8 6 0 1.894963 2.275015 0.153672 9 6 0 0.599011 2.275015 -0.291729 10 1 0 -0.296697 2.588468 0.222020 11 6 0 0.641581 2.265426 -1.780688 12 8 0 1.964145 2.543685 -2.155692 13 6 0 2.776736 2.265426 -1.046865 14 8 0 3.936795 1.980783 -1.171737 15 8 0 -0.196610 1.980783 -2.592332 16 1 0 2.285592 2.588468 1.109517 17 1 0 3.266516 -0.056123 0.840710 18 1 0 1.631943 -0.037682 2.923044 19 1 0 -0.896033 -0.037682 2.054214 20 1 0 -0.905117 -0.056123 -0.593023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383847 0.000000 3 C 2.286223 1.417976 0.000000 4 C 2.335569 2.286223 1.383847 0.000000 5 C 1.508678 2.329495 2.329495 1.508678 0.000000 6 H 2.092012 2.765712 2.765712 2.092012 1.103300 7 H 2.239261 3.293444 3.293444 2.239261 1.090106 8 C 3.009164 3.239605 2.924365 2.419609 2.803922 9 C 2.419609 2.924365 3.239605 3.009164 2.803922 10 H 2.648392 2.879410 3.487528 3.659420 3.494264 11 C 3.010650 3.985131 4.368374 3.786439 3.099762 12 O 3.929400 4.822396 4.822396 3.929400 3.490692 13 C 3.786439 4.368374 3.985131 3.010650 3.099762 14 O 4.608443 5.130405 4.485922 3.321091 3.599647 15 O 3.321091 4.485922 5.130405 4.608443 3.599647 16 H 3.659420 3.487528 2.879410 2.648392 3.494264 17 H 3.387660 3.332801 2.202880 1.083387 2.305800 18 H 3.326820 2.228770 1.084898 2.196472 3.366605 19 H 2.196472 1.084898 2.228770 3.326820 3.366605 20 H 1.083387 2.202880 3.332801 3.387660 2.305800 6 7 8 9 10 6 H 0.000000 7 H 1.764753 0.000000 8 C 3.878427 2.817657 0.000000 9 C 3.878427 2.817657 1.370355 0.000000 10 H 4.485627 3.698346 2.215016 1.079112 0.000000 11 C 4.086042 2.598369 2.304953 1.489599 2.235076 12 O 4.454923 2.741067 2.325969 2.325969 3.281299 13 C 4.086042 2.598369 1.489599 2.304953 3.340721 14 O 4.403603 3.045128 2.452012 3.464360 4.498255 15 O 4.403603 3.045128 3.464360 2.452012 2.880951 16 H 4.485627 3.698346 1.079112 2.215016 2.730544 17 H 2.713798 2.724713 2.790588 3.719167 4.480305 18 H 3.680904 4.312796 3.617619 4.092711 4.232240 19 H 3.680904 4.312796 4.092711 3.617619 3.257730 20 H 2.713798 2.724713 3.719167 2.790588 2.833431 11 12 13 14 15 11 C 0.000000 12 O 1.402580 0.000000 13 C 2.257738 1.402580 0.000000 14 O 3.363076 2.275165 1.200980 0.000000 15 O 1.200980 2.275165 3.363076 4.370713 0.000000 16 H 3.340721 3.281299 2.235076 2.880951 4.498255 17 H 4.376254 4.175356 3.031900 2.940783 5.284696 18 H 5.330125 5.706783 4.730226 5.114077 6.151194 19 H 4.730226 5.706783 5.330125 6.151194 5.114077 20 H 3.031900 4.175356 4.376254 5.284696 2.940783 16 17 18 19 20 16 H 0.000000 17 H 2.833431 0.000000 18 H 3.257730 2.647317 0.000000 19 H 4.232240 4.335867 2.673113 0.000000 20 H 4.480305 4.411135 4.335867 2.647317 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446871 1.505954 1.167785 2 6 0 -0.378605 2.517452 0.708988 3 6 0 -0.378605 2.517452 -0.708988 4 6 0 0.446871 1.505954 -1.167785 5 6 0 1.286767 1.051023 0.000000 6 1 0 2.170372 1.711714 0.000000 7 1 0 1.653339 0.024399 0.000000 8 6 0 -1.057053 -0.327025 -0.685177 9 6 0 -1.057053 -0.327025 0.685177 10 1 0 -1.783136 0.091017 1.365272 11 6 0 -0.172140 -1.440115 1.128869 12 8 0 0.092940 -2.229176 0.000000 13 6 0 -0.172140 -1.440115 -1.128869 14 8 0 0.357371 -1.654138 -2.185356 15 8 0 0.357371 -1.654138 2.185356 16 1 0 -1.783136 0.091017 -1.365272 17 1 0 0.651601 1.271819 -2.205568 18 1 0 -0.905791 3.228253 -1.336556 19 1 0 -0.905791 3.228253 1.336556 20 1 0 0.651601 1.271819 2.205568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5183079 0.9325379 0.6997275 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 694.0693155452 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.82D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.003968 Ang= 0.45 deg. Initial guess 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") 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") 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) = -573.359929536 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0090 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000278672 -0.002785899 0.003267173 2 6 -0.004685718 -0.007490970 -0.004564390 3 6 0.006501694 -0.007490970 -0.000719430 4 6 -0.002228312 -0.002785899 0.002405557 5 6 -0.001024194 0.002474002 0.002980026 6 1 0.000821815 -0.000775494 -0.002391177 7 1 -0.000020605 0.000180870 0.000059953 8 6 0.001170529 0.011101558 -0.002144854 9 6 0.000395349 0.011101558 -0.002411273 10 1 -0.000327531 -0.003310495 0.001794400 11 6 0.001693210 -0.002123820 0.003109110 12 8 0.001868214 -0.014575587 -0.005435811 13 6 -0.003246811 -0.002123820 0.001411293 14 8 0.002064298 0.008314796 0.001570298 15 8 -0.002593498 0.008314796 -0.000030523 16 1 -0.000844792 -0.003310495 0.001616625 17 1 -0.000037169 -0.003102294 -0.000755742 18 1 -0.000302159 0.005745229 0.000350098 19 1 0.000023093 0.005745229 0.000461882 20 1 0.000493913 -0.003102294 -0.000573216 ------------------------------------------------------------------- Cartesian Forces: Max 0.014575587 RMS 0.004209229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006348456 RMS 0.001695166 Search for a saddle point. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00019 0.00864 0.01147 0.01509 0.01857 Eigenvalues --- 0.02066 0.02217 0.02366 0.02995 0.03501 Eigenvalues --- 0.03612 0.03935 0.03978 0.04676 0.05239 Eigenvalues --- 0.05400 0.06396 0.06623 0.06807 0.06890 Eigenvalues --- 0.06939 0.07132 0.08026 0.09395 0.10089 Eigenvalues --- 0.10664 0.13256 0.13461 0.15077 0.15515 Eigenvalues --- 0.16382 0.20878 0.24858 0.24896 0.25745 Eigenvalues --- 0.27888 0.31620 0.32223 0.33411 0.34841 Eigenvalues --- 0.35407 0.35408 0.35415 0.35442 0.35443 Eigenvalues --- 0.35964 0.35965 0.38484 0.40897 0.42882 Eigenvalues --- 0.43541 0.44860 1.04072 1.04156 Eigenvectors required to have negative eigenvalues: R3 R10 D77 D75 D61 1 0.48890 0.48890 -0.16455 0.16455 0.15778 D57 D36 D8 D7 D35 1 -0.15777 -0.15204 0.15204 0.14468 -0.14468 RFO step: Lambda0=2.177326696D-03 Lambda=-1.12941180D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.04115476 RMS(Int)= 0.00214570 Iteration 2 RMS(Cart)= 0.00271391 RMS(Int)= 0.00073636 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00073633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073633 ClnCor: largest displacement from symmetrization is 3.32D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61509 -0.00285 0.00000 0.01529 0.01552 2.63061 R2 2.85099 0.00011 0.00000 -0.00012 -0.00062 2.85037 R3 4.57240 0.00635 0.00000 -0.18950 -0.18951 4.38289 R4 2.04730 -0.00002 0.00000 0.00039 0.00039 2.04770 R5 2.67959 0.00396 0.00000 -0.01413 -0.01342 2.66617 R6 2.05016 0.00013 0.00000 -0.00020 -0.00020 2.04996 R7 2.61509 -0.00285 0.00000 0.01529 0.01552 2.63061 R8 2.05016 0.00013 0.00000 -0.00020 -0.00020 2.04996 R9 2.85099 0.00011 0.00000 -0.00012 -0.00062 2.85037 R10 4.57240 0.00635 0.00000 -0.18950 -0.18951 4.38289 R11 2.04730 -0.00002 0.00000 0.00039 0.00039 2.04770 R12 2.08493 0.00083 0.00000 0.00062 0.00062 2.08556 R13 2.06000 -0.00001 0.00000 0.00094 0.00094 2.06094 R14 2.58960 -0.00104 0.00000 0.02201 0.02219 2.61178 R15 2.81493 -0.00049 0.00000 -0.00911 -0.00904 2.80589 R16 2.03923 0.00016 0.00000 0.00128 0.00128 2.04050 R17 2.03923 0.00016 0.00000 0.00128 0.00128 2.04050 R18 2.81493 -0.00049 0.00000 -0.00911 -0.00904 2.80589 R19 2.65049 0.00056 0.00000 -0.00529 -0.00549 2.64500 R20 2.26952 -0.00014 0.00000 0.00249 0.00249 2.27202 R21 2.65049 0.00056 0.00000 -0.00529 -0.00549 2.64500 R22 2.26952 -0.00014 0.00000 0.00249 0.00249 2.27202 A1 1.87116 0.00024 0.00000 -0.00495 -0.00563 1.86553 A2 1.68789 -0.00085 0.00000 0.01005 0.00997 1.69786 A3 2.19971 0.00008 0.00000 -0.00550 -0.00610 2.19362 A4 1.53399 0.00024 0.00000 0.02726 0.02744 1.56143 A5 2.17863 -0.00028 0.00000 -0.00809 -0.00940 2.16923 A6 1.71611 0.00039 0.00000 0.02784 0.02803 1.74414 A7 1.90873 -0.00026 0.00000 -0.00354 -0.00391 1.90482 A8 2.18581 0.00073 0.00000 0.00256 0.00173 2.18754 A9 2.18763 -0.00038 0.00000 0.00384 0.00302 2.19065 A10 1.90873 -0.00026 0.00000 -0.00354 -0.00391 1.90482 A11 2.18763 -0.00038 0.00000 0.00384 0.00302 2.19065 A12 2.18581 0.00073 0.00000 0.00256 0.00173 2.18754 A13 1.87116 0.00024 0.00000 -0.00495 -0.00563 1.86553 A14 1.68789 -0.00085 0.00000 0.01005 0.00997 1.69786 A15 2.19971 0.00008 0.00000 -0.00550 -0.00610 2.19362 A16 1.53399 0.00024 0.00000 0.02726 0.02744 1.56143 A17 2.17863 -0.00028 0.00000 -0.00809 -0.00940 2.16923 A18 1.71611 0.00039 0.00000 0.02784 0.02803 1.74414 A19 1.77041 0.00035 0.00000 -0.01178 -0.01192 1.75849 A20 1.83929 0.00033 0.00000 0.00805 0.00816 1.84745 A21 2.06143 -0.00010 0.00000 -0.00091 -0.00096 2.06047 A22 1.83929 0.00033 0.00000 0.00805 0.00816 1.84745 A23 2.06143 -0.00010 0.00000 -0.00091 -0.00096 2.06047 A24 1.86988 -0.00067 0.00000 -0.00025 -0.00029 1.86960 A25 1.77160 -0.00008 0.00000 0.00359 0.00360 1.77519 A26 1.70865 -0.00035 0.00000 0.00150 0.00190 1.71056 A27 1.56984 0.00022 0.00000 0.06151 0.06184 1.63168 A28 1.87325 0.00021 0.00000 0.00391 0.00243 1.87567 A29 2.25265 -0.00059 0.00000 -0.02045 -0.02141 2.23125 A30 2.09609 0.00045 0.00000 -0.01087 -0.01152 2.08457 A31 1.77160 -0.00008 0.00000 0.00359 0.00360 1.77519 A32 1.56984 0.00022 0.00000 0.06151 0.06184 1.63168 A33 1.70865 -0.00035 0.00000 0.00150 0.00190 1.71056 A34 2.25265 -0.00059 0.00000 -0.02045 -0.02141 2.23125 A35 1.87325 0.00021 0.00000 0.00391 0.00243 1.87567 A36 2.09609 0.00045 0.00000 -0.01087 -0.01152 2.08457 A37 1.86808 0.00112 0.00000 0.01246 0.00932 1.87740 A38 2.28777 -0.00089 0.00000 -0.00488 -0.00361 2.28416 A39 2.12285 -0.00017 0.00000 -0.00450 -0.00315 2.11969 A40 1.87085 -0.00071 0.00000 0.02932 0.02483 1.89568 A41 1.86808 0.00112 0.00000 0.01246 0.00932 1.87740 A42 2.28777 -0.00089 0.00000 -0.00488 -0.00361 2.28416 A43 2.12285 -0.00017 0.00000 -0.00450 -0.00315 2.11969 D1 0.25468 -0.00046 0.00000 0.03833 0.03823 0.29291 D2 -2.84065 -0.00254 0.00000 -0.02708 -0.02708 -2.86773 D3 -1.31377 -0.00047 0.00000 0.00708 0.00696 -1.30681 D4 1.87409 -0.00255 0.00000 -0.05833 -0.05835 1.81574 D5 3.12952 -0.00033 0.00000 -0.03463 -0.03474 3.09478 D6 0.03419 -0.00241 0.00000 -0.10004 -0.10005 -0.06586 D7 -0.38484 0.00059 0.00000 -0.05723 -0.05714 -0.44198 D8 1.52902 0.00117 0.00000 -0.05028 -0.05016 1.47886 D9 -2.66732 0.00050 0.00000 -0.04497 -0.04482 -2.71214 D10 1.29716 -0.00023 0.00000 -0.03831 -0.03839 1.25878 D11 -3.07216 0.00035 0.00000 -0.03136 -0.03141 -3.10357 D12 -0.98531 -0.00032 0.00000 -0.02605 -0.02607 -1.01138 D13 3.01944 0.00040 0.00000 0.01413 0.01392 3.03336 D14 -1.34989 0.00098 0.00000 0.02108 0.02090 -1.32899 D15 0.73696 0.00031 0.00000 0.02639 0.02624 0.76320 D16 1.19758 0.00051 0.00000 0.00028 0.00064 1.19822 D17 -1.07158 0.00108 0.00000 0.00453 0.00409 -1.06749 D18 3.11011 0.00061 0.00000 0.00555 0.00448 3.11459 D19 -0.67139 0.00023 0.00000 0.00224 0.00285 -0.66854 D20 -2.94055 0.00080 0.00000 0.00649 0.00630 -2.93424 D21 1.24114 0.00034 0.00000 0.00751 0.00669 1.24783 D22 -2.85134 0.00046 0.00000 0.00467 0.00513 -2.84621 D23 1.16268 0.00103 0.00000 0.00892 0.00859 1.17127 D24 -0.93882 0.00056 0.00000 0.00994 0.00898 -0.92984 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.09527 -0.00212 0.00000 -0.06546 -0.06541 3.12250 D27 3.09527 0.00212 0.00000 0.06545 0.06541 -3.12250 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.25468 0.00046 0.00000 -0.03833 -0.03823 -0.29291 D30 1.31377 0.00047 0.00000 -0.00708 -0.00696 1.30681 D31 -3.12952 0.00033 0.00000 0.03463 0.03474 -3.09478 D32 2.84065 0.00254 0.00000 0.02708 0.02708 2.86773 D33 -1.87409 0.00255 0.00000 0.05833 0.05835 -1.81574 D34 -0.03419 0.00241 0.00000 0.10004 0.10005 0.06586 D35 0.38484 -0.00059 0.00000 0.05723 0.05714 0.44198 D36 -1.52902 -0.00117 0.00000 0.05028 0.05016 -1.47886 D37 2.66732 -0.00050 0.00000 0.04497 0.04482 2.71214 D38 -1.29716 0.00023 0.00000 0.03831 0.03839 -1.25878 D39 3.07216 -0.00035 0.00000 0.03136 0.03141 3.10357 D40 0.98531 0.00032 0.00000 0.02605 0.02607 1.01138 D41 -3.01944 -0.00040 0.00000 -0.01413 -0.01392 -3.03336 D42 1.34989 -0.00098 0.00000 -0.02108 -0.02090 1.32899 D43 -0.73696 -0.00031 0.00000 -0.02639 -0.02624 -0.76320 D44 -1.19758 -0.00051 0.00000 -0.00028 -0.00064 -1.19822 D45 -3.11011 -0.00061 0.00000 -0.00555 -0.00448 -3.11459 D46 1.07158 -0.00108 0.00000 -0.00453 -0.00409 1.06749 D47 0.67139 -0.00023 0.00000 -0.00224 -0.00285 0.66854 D48 -1.24114 -0.00034 0.00000 -0.00751 -0.00669 -1.24783 D49 2.94055 -0.00080 0.00000 -0.00649 -0.00630 2.93424 D50 2.85134 -0.00046 0.00000 -0.00467 -0.00513 2.84621 D51 0.93882 -0.00056 0.00000 -0.00994 -0.00898 0.92984 D52 -1.16268 -0.00103 0.00000 -0.00892 -0.00859 -1.17127 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.73550 0.00002 0.00000 0.07806 0.07737 1.81287 D55 -1.78280 0.00036 0.00000 -0.00401 -0.00405 -1.78685 D56 1.78280 -0.00036 0.00000 0.00401 0.00405 1.78685 D57 -2.76488 -0.00033 0.00000 0.08206 0.08142 -2.68346 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.73550 -0.00002 0.00000 -0.07806 -0.07737 -1.81287 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.76488 0.00033 0.00000 -0.08206 -0.08142 2.68346 D62 2.04089 -0.00290 0.00000 -0.08717 -0.08702 1.95387 D63 -0.99779 -0.00352 0.00000 -0.12243 -0.12231 -1.12010 D64 0.21304 -0.00274 0.00000 -0.09243 -0.09211 0.12093 D65 -2.82564 -0.00336 0.00000 -0.12770 -0.12741 -2.95304 D66 -2.59212 -0.00277 0.00000 -0.01628 -0.01589 -2.60801 D67 0.65239 -0.00339 0.00000 -0.05155 -0.05118 0.60121 D68 -2.04089 0.00290 0.00000 0.08717 0.08702 -1.95387 D69 0.99779 0.00352 0.00000 0.12243 0.12231 1.12010 D70 -0.21304 0.00274 0.00000 0.09243 0.09211 -0.12093 D71 2.82564 0.00336 0.00000 0.12770 0.12741 2.95304 D72 2.59212 0.00277 0.00000 0.01628 0.01589 2.60801 D73 -0.65239 0.00339 0.00000 0.05155 0.05118 -0.60121 D74 0.34701 -0.00477 0.00000 -0.14778 -0.14849 0.19853 D75 -2.70350 -0.00526 0.00000 -0.17883 -0.17963 -2.88313 D76 -0.34701 0.00477 0.00000 0.14778 0.14849 -0.19853 D77 2.70350 0.00526 0.00000 0.17883 0.17963 2.88313 Item Value Threshold Converged? Maximum Force 0.006348 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.276769 0.001800 NO RMS Displacement 0.040550 0.001200 NO Predicted change in Energy=-3.959627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010598 -0.004472 0.015534 2 6 0 -0.006442 -0.008109 1.407583 3 6 0 1.327829 -0.008109 1.866154 4 6 0 2.186880 -0.004472 0.770777 5 6 0 1.370301 -0.418809 -0.427825 6 1 0 1.369332 -1.522434 -0.425006 7 1 0 1.709349 -0.100582 -1.414330 8 6 0 1.893888 2.217759 0.174861 9 6 0 0.586833 2.217759 -0.274356 10 1 0 -0.289211 2.588499 0.236562 11 6 0 0.625657 2.229578 -1.758617 12 8 0 1.960463 2.397225 -2.144980 13 6 0 2.775727 2.229578 -1.019667 14 8 0 3.961917 2.063204 -1.123583 15 8 0 -0.246027 2.063204 -2.569796 16 1 0 2.270748 2.588499 1.116385 17 1 0 3.268786 -0.044806 0.815836 18 1 0 1.636834 0.006303 2.905908 19 1 0 -0.889355 0.006303 2.037692 20 1 0 -0.891615 -0.044806 -0.614037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392061 0.000000 3 C 2.283900 1.410875 0.000000 4 C 2.323640 2.283900 1.392061 0.000000 5 C 1.508351 2.330841 2.330841 1.508351 0.000000 6 H 2.098211 2.746692 2.746692 2.098211 1.103629 7 H 2.238742 3.303889 3.303889 2.238742 1.090603 8 C 2.931000 3.175744 2.852259 2.319325 2.754789 9 C 2.319325 2.852259 3.175744 2.931000 2.754789 10 H 2.617246 2.862451 3.465944 3.624902 3.498470 11 C 2.922911 3.928310 4.317321 3.718364 3.056052 12 O 3.784316 4.719645 4.719645 3.784316 3.350665 13 C 3.718364 4.317321 3.928310 2.922911 3.056052 14 O 4.621012 5.142472 4.490800 3.318831 3.655263 15 O 3.318831 4.490800 5.142472 4.621012 3.655263 16 H 3.624902 3.465944 2.862451 2.617246 3.498470 17 H 3.375866 3.328458 2.207222 1.083594 2.300177 18 H 3.326922 2.223857 1.084795 2.204870 3.371281 19 H 2.204870 1.084795 2.223857 3.326922 3.371281 20 H 1.083594 2.207222 3.328458 3.375866 2.300177 6 7 8 9 10 6 H 0.000000 7 H 1.765230 0.000000 8 C 3.824139 2.816786 0.000000 9 C 3.824139 2.816786 1.382095 0.000000 10 H 4.481987 3.735083 2.215215 1.079787 0.000000 11 C 4.050823 2.592791 2.312333 1.484816 2.224084 12 O 4.321050 2.614564 2.327724 2.327724 3.281671 13 C 4.050823 2.592791 1.484816 2.312333 3.331784 14 O 4.479544 3.136968 2.446751 3.483714 4.494221 15 O 4.479544 3.136968 3.483714 2.446751 2.855424 16 H 4.481987 3.735083 1.079787 2.215215 2.706932 17 H 2.707582 2.721873 2.724040 3.674314 4.464213 18 H 3.674722 4.322168 3.523526 4.013367 4.183634 19 H 3.674722 4.322168 4.013367 3.523526 3.204992 20 H 2.707582 2.721873 3.674314 2.724040 2.832085 11 12 13 14 15 11 C 0.000000 12 O 1.399674 0.000000 13 C 2.273510 1.399674 0.000000 14 O 3.400232 2.271704 1.202300 0.000000 15 O 1.202300 2.271704 3.400232 4.449530 0.000000 16 H 3.331784 3.281671 2.224084 2.855424 4.494221 17 H 4.334369 4.054830 2.963950 2.947115 5.316025 18 H 5.265285 5.597563 4.652975 5.086615 6.144863 19 H 4.652975 5.597563 5.265285 6.144863 5.086615 20 H 2.963950 4.054830 4.334369 5.316025 2.947115 16 17 18 19 20 16 H 0.000000 17 H 2.832085 0.000000 18 H 3.204992 2.652222 0.000000 19 H 4.183634 4.334245 2.671223 0.000000 20 H 4.464213 4.399258 4.334245 2.652222 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442914 1.453957 1.161820 2 6 0 -0.360522 2.495128 0.705438 3 6 0 -0.360522 2.495128 -0.705438 4 6 0 0.442914 1.453957 -1.161820 5 6 0 1.302489 1.022181 0.000000 6 1 0 2.172523 1.701179 0.000000 7 1 0 1.690649 0.002993 0.000000 8 6 0 -1.025506 -0.278493 -0.691047 9 6 0 -1.025506 -0.278493 0.691047 10 1 0 -1.789206 0.100854 1.353466 11 6 0 -0.166503 -1.404608 1.136755 12 8 0 0.191073 -2.138786 0.000000 13 6 0 -0.166503 -1.404608 -1.136755 14 8 0 0.261565 -1.684817 -2.224765 15 8 0 0.261565 -1.684817 2.224765 16 1 0 -1.789206 0.100854 -1.353466 17 1 0 0.664250 1.234549 -2.199629 18 1 0 -0.913202 3.183754 -1.335611 19 1 0 -0.913202 3.183754 1.335611 20 1 0 0.664250 1.234549 2.199629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5053967 0.9623514 0.7079932 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 697.6588375878 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.54D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004136 Ang= 0.47 deg. Initial guess 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") 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") 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) = -573.364238790 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0090 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000024403 -0.000498559 0.000413162 2 6 -0.001318752 -0.004865671 -0.000875153 3 6 0.001578127 -0.004865671 0.000120465 4 6 -0.000234747 -0.000498559 0.000340869 5 6 -0.000773251 -0.000520810 0.002249875 6 1 0.000701945 -0.000239696 -0.002042400 7 1 -0.000203379 0.000705821 0.000591757 8 6 0.001997035 0.006715822 -0.000361611 9 6 -0.001352791 0.006715822 -0.001512901 10 1 -0.000598407 -0.002576445 0.001226747 11 6 -0.000435769 -0.000661528 0.000300027 12 8 0.001355824 -0.010896239 -0.003944947 13 6 0.000159254 -0.000661528 0.000504528 14 8 -0.000225233 0.005806120 0.001011058 15 8 -0.000443910 0.005806120 0.000935902 16 1 -0.000282178 -0.002576445 0.001335430 17 1 0.000077325 -0.002161984 -0.000327069 18 1 -0.000302106 0.003717708 0.000086118 19 1 0.000185335 0.003717708 0.000253645 20 1 0.000140081 -0.002161984 -0.000305501 ------------------------------------------------------------------- Cartesian Forces: Max 0.010896239 RMS 0.002660615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003575817 RMS 0.001104522 Search for a saddle point. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00278 0.00865 0.01147 0.01521 0.01849 Eigenvalues --- 0.02068 0.02240 0.02369 0.03002 0.03506 Eigenvalues --- 0.03604 0.03946 0.03993 0.04687 0.05252 Eigenvalues --- 0.05401 0.06400 0.06625 0.06842 0.06924 Eigenvalues --- 0.06975 0.07148 0.08036 0.09410 0.10122 Eigenvalues --- 0.10690 0.13319 0.13491 0.15462 0.15719 Eigenvalues --- 0.16413 0.21095 0.24947 0.24980 0.25853 Eigenvalues --- 0.27923 0.31952 0.32634 0.33411 0.34839 Eigenvalues --- 0.35407 0.35408 0.35442 0.35442 0.35509 Eigenvalues --- 0.35964 0.35965 0.38500 0.41013 0.43462 Eigenvalues --- 0.43501 0.44848 1.04044 1.04156 Eigenvectors required to have negative eigenvalues: R3 R10 D77 D75 D61 1 -0.48562 -0.48562 0.17717 -0.17717 -0.14967 D57 D7 D35 D36 D8 1 0.14967 -0.14811 0.14811 0.14669 -0.14669 RFO step: Lambda0=3.068425173D-05 Lambda=-6.07723302D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03456215 RMS(Int)= 0.00177943 Iteration 2 RMS(Cart)= 0.00219844 RMS(Int)= 0.00066619 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00066617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066617 ClnCor: largest displacement from symmetrization is 9.95D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63061 -0.00025 0.00000 0.00654 0.00675 2.63736 R2 2.85037 0.00033 0.00000 -0.00293 -0.00340 2.84697 R3 4.38289 0.00357 0.00000 0.04399 0.04398 4.42687 R4 2.04770 0.00014 0.00000 0.00092 0.00092 2.04862 R5 2.66617 0.00109 0.00000 -0.00110 -0.00046 2.66571 R6 2.04996 0.00005 0.00000 -0.00015 -0.00015 2.04982 R7 2.63061 -0.00025 0.00000 0.00654 0.00675 2.63736 R8 2.04996 0.00005 0.00000 -0.00015 -0.00015 2.04982 R9 2.85037 0.00033 0.00000 -0.00293 -0.00340 2.84697 R10 4.38289 0.00357 0.00000 0.04399 0.04398 4.42687 R11 2.04770 0.00014 0.00000 0.00092 0.00092 2.04862 R12 2.08556 0.00024 0.00000 0.00181 0.00181 2.08737 R13 2.06094 -0.00040 0.00000 -0.00030 -0.00030 2.06064 R14 2.61178 0.00082 0.00000 0.01125 0.01111 2.62289 R15 2.80589 0.00049 0.00000 -0.00823 -0.00826 2.79764 R16 2.04050 0.00018 0.00000 0.00117 0.00117 2.04167 R17 2.04050 0.00018 0.00000 0.00117 0.00117 2.04167 R18 2.80589 0.00049 0.00000 -0.00823 -0.00826 2.79764 R19 2.64500 0.00123 0.00000 0.00052 0.00060 2.64561 R20 2.27202 -0.00111 0.00000 0.00148 0.00148 2.27350 R21 2.64500 0.00123 0.00000 0.00052 0.00060 2.64561 R22 2.27202 -0.00111 0.00000 0.00148 0.00148 2.27350 A1 1.86553 -0.00009 0.00000 0.00435 0.00445 1.86998 A2 1.69786 -0.00059 0.00000 -0.01524 -0.01539 1.68247 A3 2.19362 0.00019 0.00000 0.00421 0.00442 2.19804 A4 1.56143 0.00037 0.00000 0.00417 0.00430 1.56573 A5 2.16923 -0.00010 0.00000 -0.00810 -0.00841 2.16082 A6 1.74414 0.00019 0.00000 0.00826 0.00834 1.75248 A7 1.90482 0.00002 0.00000 -0.00091 -0.00116 1.90366 A8 2.18754 0.00027 0.00000 0.00198 0.00122 2.18876 A9 2.19065 -0.00032 0.00000 -0.00218 -0.00293 2.18772 A10 1.90482 0.00002 0.00000 -0.00091 -0.00116 1.90366 A11 2.19065 -0.00032 0.00000 -0.00218 -0.00293 2.18772 A12 2.18754 0.00027 0.00000 0.00198 0.00122 2.18876 A13 1.86553 -0.00009 0.00000 0.00435 0.00445 1.86998 A14 1.69786 -0.00059 0.00000 -0.01524 -0.01539 1.68247 A15 2.19362 0.00019 0.00000 0.00421 0.00442 2.19804 A16 1.56143 0.00037 0.00000 0.00417 0.00430 1.56573 A17 2.16923 -0.00010 0.00000 -0.00810 -0.00841 2.16082 A18 1.74414 0.00019 0.00000 0.00826 0.00834 1.75248 A19 1.75849 0.00028 0.00000 0.00175 0.00188 1.76037 A20 1.84745 0.00041 0.00000 0.01900 0.01887 1.86632 A21 2.06047 -0.00026 0.00000 -0.01086 -0.01107 2.04940 A22 1.84745 0.00041 0.00000 0.01900 0.01887 1.86632 A23 2.06047 -0.00026 0.00000 -0.01086 -0.01107 2.04940 A24 1.86960 -0.00042 0.00000 -0.01113 -0.01095 1.85865 A25 1.77519 -0.00015 0.00000 -0.00355 -0.00355 1.77164 A26 1.71056 0.00020 0.00000 -0.00113 -0.00071 1.70985 A27 1.63168 -0.00011 0.00000 0.01385 0.01364 1.64532 A28 1.87567 -0.00006 0.00000 0.00354 0.00233 1.87800 A29 2.23125 -0.00028 0.00000 -0.01824 -0.01782 2.21343 A30 2.08457 0.00039 0.00000 0.01024 0.01092 2.09549 A31 1.77519 -0.00015 0.00000 -0.00355 -0.00355 1.77164 A32 1.63168 -0.00011 0.00000 0.01385 0.01364 1.64532 A33 1.71056 0.00020 0.00000 -0.00113 -0.00071 1.70985 A34 2.23125 -0.00028 0.00000 -0.01824 -0.01782 2.21343 A35 1.87567 -0.00006 0.00000 0.00354 0.00233 1.87800 A36 2.08457 0.00039 0.00000 0.01024 0.01092 2.09549 A37 1.87740 0.00084 0.00000 0.00576 0.00270 1.88010 A38 2.28416 -0.00083 0.00000 -0.00410 -0.00260 2.28156 A39 2.11969 0.00000 0.00000 -0.00124 0.00030 2.11999 A40 1.89568 -0.00078 0.00000 0.01582 0.01144 1.90711 A41 1.87740 0.00084 0.00000 0.00576 0.00270 1.88010 A42 2.28416 -0.00083 0.00000 -0.00410 -0.00260 2.28156 A43 2.11969 0.00000 0.00000 -0.00124 0.00030 2.11999 D1 0.29291 -0.00019 0.00000 -0.00974 -0.00975 0.28316 D2 -2.86773 -0.00155 0.00000 -0.07092 -0.07094 -2.93867 D3 -1.30681 -0.00039 0.00000 -0.01005 -0.01009 -1.31690 D4 1.81574 -0.00175 0.00000 -0.07123 -0.07128 1.74446 D5 3.09478 -0.00023 0.00000 -0.01007 -0.01012 3.08466 D6 -0.06586 -0.00159 0.00000 -0.07125 -0.07131 -0.13717 D7 -0.44198 0.00022 0.00000 0.01464 0.01457 -0.42741 D8 1.47886 0.00089 0.00000 0.04169 0.04181 1.52068 D9 -2.71214 0.00050 0.00000 0.03514 0.03513 -2.67701 D10 1.25878 -0.00029 0.00000 0.00011 -0.00007 1.25870 D11 -3.10357 0.00039 0.00000 0.02716 0.02717 -3.07639 D12 -1.01138 0.00000 0.00000 0.02061 0.02049 -0.99089 D13 3.03336 0.00018 0.00000 0.01200 0.01187 3.04522 D14 -1.32899 0.00086 0.00000 0.03905 0.03911 -1.28987 D15 0.76320 0.00047 0.00000 0.03250 0.03242 0.79563 D16 1.19822 0.00017 0.00000 0.00588 0.00606 1.20427 D17 -1.06749 0.00054 0.00000 0.02151 0.02133 -1.04615 D18 3.11459 0.00013 0.00000 0.00848 0.00750 3.12209 D19 -0.66854 0.00023 0.00000 0.00139 0.00149 -0.66705 D20 -2.93424 0.00059 0.00000 0.01703 0.01677 -2.91747 D21 1.24783 0.00019 0.00000 0.00399 0.00294 1.25077 D22 -2.84621 0.00024 0.00000 0.00789 0.00821 -2.83800 D23 1.17127 0.00060 0.00000 0.02353 0.02349 1.19476 D24 -0.92984 0.00020 0.00000 0.01049 0.00966 -0.92018 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.12250 -0.00136 0.00000 -0.06126 -0.06109 3.06142 D27 -3.12250 0.00136 0.00000 0.06126 0.06109 -3.06142 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.29291 0.00019 0.00000 0.00974 0.00975 -0.28316 D30 1.30681 0.00039 0.00000 0.01005 0.01009 1.31690 D31 -3.09478 0.00023 0.00000 0.01007 0.01012 -3.08466 D32 2.86773 0.00155 0.00000 0.07092 0.07094 2.93867 D33 -1.81574 0.00175 0.00000 0.07123 0.07128 -1.74446 D34 0.06586 0.00159 0.00000 0.07125 0.07131 0.13717 D35 0.44198 -0.00022 0.00000 -0.01464 -0.01457 0.42741 D36 -1.47886 -0.00089 0.00000 -0.04169 -0.04181 -1.52068 D37 2.71214 -0.00050 0.00000 -0.03514 -0.03513 2.67701 D38 -1.25878 0.00029 0.00000 -0.00011 0.00007 -1.25870 D39 3.10357 -0.00039 0.00000 -0.02716 -0.02717 3.07639 D40 1.01138 0.00000 0.00000 -0.02061 -0.02049 0.99089 D41 -3.03336 -0.00018 0.00000 -0.01200 -0.01187 -3.04522 D42 1.32899 -0.00086 0.00000 -0.03905 -0.03911 1.28987 D43 -0.76320 -0.00047 0.00000 -0.03250 -0.03242 -0.79563 D44 -1.19822 -0.00017 0.00000 -0.00588 -0.00606 -1.20427 D45 -3.11459 -0.00013 0.00000 -0.00848 -0.00750 -3.12209 D46 1.06749 -0.00054 0.00000 -0.02151 -0.02133 1.04615 D47 0.66854 -0.00023 0.00000 -0.00139 -0.00149 0.66705 D48 -1.24783 -0.00019 0.00000 -0.00399 -0.00294 -1.25077 D49 2.93424 -0.00059 0.00000 -0.01703 -0.01677 2.91747 D50 2.84621 -0.00024 0.00000 -0.00789 -0.00821 2.83800 D51 0.92984 -0.00020 0.00000 -0.01049 -0.00966 0.92018 D52 -1.17127 -0.00060 0.00000 -0.02353 -0.02349 -1.19476 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.81287 -0.00038 0.00000 0.00800 0.00786 1.82073 D55 -1.78685 -0.00014 0.00000 0.00154 0.00142 -1.78543 D56 1.78685 0.00014 0.00000 -0.00154 -0.00142 1.78543 D57 -2.68346 -0.00024 0.00000 0.00647 0.00643 -2.67703 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.81287 0.00038 0.00000 -0.00800 -0.00786 -1.82073 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.68346 0.00024 0.00000 -0.00647 -0.00643 2.67703 D62 1.95387 -0.00212 0.00000 -0.09395 -0.09392 1.85995 D63 -1.12010 -0.00231 0.00000 -0.10125 -0.10125 -1.22135 D64 0.12093 -0.00202 0.00000 -0.09055 -0.09039 0.03054 D65 -2.95304 -0.00221 0.00000 -0.09784 -0.09772 -3.05076 D66 -2.60801 -0.00204 0.00000 -0.07607 -0.07576 -2.68377 D67 0.60121 -0.00224 0.00000 -0.08337 -0.08308 0.51813 D68 -1.95387 0.00212 0.00000 0.09395 0.09392 -1.85995 D69 1.12010 0.00231 0.00000 0.10125 0.10125 1.22135 D70 -0.12093 0.00202 0.00000 0.09055 0.09039 -0.03054 D71 2.95304 0.00221 0.00000 0.09784 0.09772 3.05076 D72 2.60801 0.00204 0.00000 0.07607 0.07576 2.68377 D73 -0.60121 0.00224 0.00000 0.08337 0.08308 -0.51813 D74 0.19853 -0.00345 0.00000 -0.14791 -0.14822 0.05030 D75 -2.88313 -0.00358 0.00000 -0.15421 -0.15458 -3.03772 D76 -0.19853 0.00345 0.00000 0.14791 0.14822 -0.05030 D77 2.88313 0.00358 0.00000 0.15421 0.15458 3.03772 Item Value Threshold Converged? Maximum Force 0.003576 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.218920 0.001800 NO RMS Displacement 0.034327 0.001200 NO Predicted change in Energy=-3.771512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009096 -0.031361 0.012648 2 6 0 -0.006523 -0.015654 1.408188 3 6 0 1.327521 -0.015654 1.866681 4 6 0 2.187469 -0.031361 0.767577 5 6 0 1.370816 -0.443922 -0.429325 6 1 0 1.381754 -1.547998 -0.461150 7 1 0 1.707433 -0.102639 -1.408756 8 6 0 1.896505 2.216636 0.176290 9 6 0 0.583891 2.216636 -0.274838 10 1 0 -0.281112 2.595744 0.249877 11 6 0 0.619146 2.231906 -1.754785 12 8 0 1.961702 2.281377 -2.148586 13 6 0 2.778506 2.231906 -1.012642 14 8 0 3.975691 2.154328 -1.102869 15 8 0 -0.269625 2.154328 -2.561926 16 1 0 2.256174 2.595744 1.121908 17 1 0 3.269503 -0.085054 0.807016 18 1 0 1.634640 0.065703 2.903825 19 1 0 -0.886344 0.065703 2.037397 20 1 0 -0.886759 -0.085054 -0.621434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395631 0.000000 3 C 2.285657 1.410634 0.000000 4 C 2.322674 2.285657 1.395631 0.000000 5 C 1.506553 2.336007 2.336007 1.506553 0.000000 6 H 2.111666 2.787439 2.787439 2.111666 1.104589 7 H 2.229785 3.298543 3.298543 2.229785 1.090445 8 C 2.951539 3.181541 2.857321 2.342599 2.778792 9 C 2.342599 2.857321 3.181541 2.951539 2.778792 10 H 2.651783 2.869928 3.467154 3.641921 3.525585 11 C 2.939538 3.930316 4.320686 3.734209 3.079270 12 O 3.728771 4.669144 4.669144 3.728771 3.276013 13 C 3.734209 4.320686 3.930316 2.939538 3.079270 14 O 4.679758 5.183845 4.532091 3.387261 3.740312 15 O 3.387261 4.532091 5.183845 4.679758 3.740312 16 H 3.641921 3.467154 2.869928 2.651783 3.525585 17 H 3.373887 3.331451 2.213368 1.084083 2.293979 18 H 3.327190 2.221928 1.084716 2.208755 3.382190 19 H 2.208755 1.084716 2.221928 3.327190 3.382190 20 H 1.084083 2.213368 3.331451 3.373887 2.293979 6 7 8 9 10 6 H 0.000000 7 H 1.758717 0.000000 8 C 3.852761 2.815521 0.000000 9 C 3.852761 2.815521 1.387974 0.000000 10 H 4.521204 3.739873 2.211595 1.080407 0.000000 11 C 4.067276 2.598885 2.315368 1.480446 2.227445 12 O 4.224677 2.509090 2.326691 2.326691 3.298737 13 C 4.067276 2.598885 1.480446 2.315368 3.329805 14 O 4.565909 3.214414 2.441955 3.491966 4.488334 15 O 4.565909 3.214414 3.491966 2.441955 2.846264 16 H 4.521204 3.739873 1.080407 2.211595 2.682957 17 H 2.704080 2.711092 2.753311 3.698743 4.483743 18 H 3.740459 4.316479 3.483466 3.979257 4.136986 19 H 3.740459 4.316479 3.979257 3.483466 3.156366 20 H 2.704080 2.711092 3.698743 2.753311 2.883171 11 12 13 14 15 11 C 0.000000 12 O 1.399994 0.000000 13 C 2.283334 1.399994 0.000000 14 O 3.420147 2.272843 1.203083 0.000000 15 O 1.203083 2.272843 3.420147 4.489048 0.000000 16 H 3.329805 3.298737 2.227445 2.846264 4.488334 17 H 4.353794 4.005736 2.986727 3.026747 5.374945 18 H 5.237013 5.526575 4.619478 5.088858 6.153293 19 H 4.619478 5.526575 5.237013 6.153293 5.088858 20 H 2.986727 4.005736 4.353794 5.374945 3.026747 16 17 18 19 20 16 H 0.000000 17 H 2.883171 0.000000 18 H 3.156366 2.663102 0.000000 19 H 4.136986 4.336777 2.665719 0.000000 20 H 4.483743 4.394882 4.336777 2.663102 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456495 1.469524 1.161337 2 6 0 -0.372430 2.495543 0.705317 3 6 0 -0.372430 2.495543 -0.705317 4 6 0 0.456495 1.469524 -1.161337 5 6 0 1.316939 1.044513 0.000000 6 1 0 2.204793 1.701651 0.000000 7 1 0 1.690142 0.019920 0.000000 8 6 0 -1.021179 -0.287131 -0.693987 9 6 0 -1.021179 -0.287131 0.693987 10 1 0 -1.800183 0.088615 1.341479 11 6 0 -0.159546 -1.404670 1.141667 12 8 0 0.302347 -2.070429 0.000000 13 6 0 -0.159546 -1.404670 -1.141667 14 8 0 0.195118 -1.729215 -2.244524 15 8 0 0.195118 -1.729215 2.244524 16 1 0 -1.800183 0.088615 -1.341479 17 1 0 0.693308 1.255879 -2.197441 18 1 0 -0.981778 3.137022 -1.332860 19 1 0 -0.981778 3.137022 1.332860 20 1 0 0.693308 1.255879 2.197441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4867132 0.9573583 0.7034190 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 696.0367757062 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.72D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001853 Ang= -0.21 deg. Initial guess 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") 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") 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) = -573.368786091 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001313356 -0.002574465 0.003947619 2 6 -0.001922669 -0.001393454 -0.005565320 3 6 0.004937761 -0.001393454 -0.003207484 4 6 -0.001390962 -0.002574465 0.003920947 5 6 -0.000326052 0.000252783 0.000948692 6 1 0.000105640 0.000591222 -0.000307372 7 1 -0.000109099 0.000504403 0.000317439 8 6 -0.005268026 0.007706451 -0.001694230 9 6 0.005196518 0.007706451 0.001902291 10 1 -0.001023879 -0.003132737 0.000076254 11 6 -0.001153042 -0.003180104 -0.000927181 12 8 0.000890334 -0.005219132 -0.002590543 13 6 0.001479414 -0.003180104 -0.000022441 14 8 -0.001728595 0.004340175 0.000350512 15 8 0.001147891 0.004340175 0.001339121 16 1 0.000760673 -0.003132737 0.000689580 17 1 -0.000182599 -0.001119830 0.000416778 18 1 -0.000019057 0.001289327 -0.000026472 19 1 0.000031304 0.001289327 -0.000009164 20 1 -0.000112198 -0.001119830 0.000440974 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706451 RMS 0.002690230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004755340 RMS 0.001036062 Search for a saddle point. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00269 0.00865 0.01013 0.01148 0.01877 Eigenvalues --- 0.01998 0.02069 0.02370 0.03002 0.03507 Eigenvalues --- 0.03544 0.03948 0.04006 0.04674 0.05220 Eigenvalues --- 0.05398 0.06400 0.06630 0.06843 0.06924 Eigenvalues --- 0.06978 0.07148 0.08038 0.09401 0.10133 Eigenvalues --- 0.10690 0.13347 0.13486 0.15658 0.15823 Eigenvalues --- 0.16415 0.21219 0.24960 0.24994 0.25908 Eigenvalues --- 0.27922 0.32157 0.32905 0.33410 0.34839 Eigenvalues --- 0.35407 0.35408 0.35442 0.35442 0.35532 Eigenvalues --- 0.35964 0.35964 0.38498 0.41078 0.43465 Eigenvalues --- 0.43814 0.44687 1.04003 1.04156 Eigenvectors required to have negative eigenvalues: R3 R10 D36 D8 D7 1 0.51363 0.51363 -0.18258 0.18258 0.16477 D35 D37 D9 D61 D57 1 -0.16477 -0.15249 0.15249 0.14782 -0.14782 RFO step: Lambda0=3.643286711D-03 Lambda=-3.30497592D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.03015579 RMS(Int)= 0.00097696 Iteration 2 RMS(Cart)= 0.00114358 RMS(Int)= 0.00034147 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00034147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034147 ClnCor: largest displacement from symmetrization is 1.10D-07 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 -0.00476 0.00000 0.00928 0.00930 2.64666 R2 2.84697 -0.00024 0.00000 0.00286 0.00274 2.84971 R3 4.42687 0.00322 0.00000 -0.19941 -0.19939 4.22748 R4 2.04862 -0.00011 0.00000 0.00032 0.00032 2.04894 R5 2.66571 0.00249 0.00000 -0.01391 -0.01385 2.65186 R6 2.04982 0.00007 0.00000 -0.00011 -0.00011 2.04971 R7 2.63736 -0.00476 0.00000 0.00928 0.00930 2.64666 R8 2.04982 0.00007 0.00000 -0.00011 -0.00011 2.04971 R9 2.84697 -0.00024 0.00000 0.00286 0.00274 2.84971 R10 4.42687 0.00322 0.00000 -0.19941 -0.19939 4.22748 R11 2.04862 -0.00011 0.00000 0.00032 0.00032 2.04894 R12 2.08737 -0.00058 0.00000 -0.00348 -0.00348 2.08389 R13 2.06064 -0.00017 0.00000 -0.00125 -0.00125 2.05939 R14 2.62289 -0.00364 0.00000 0.01337 0.01368 2.63657 R15 2.79764 0.00100 0.00000 0.00202 0.00209 2.79972 R16 2.04167 -0.00025 0.00000 0.00032 0.00032 2.04199 R17 2.04167 -0.00025 0.00000 0.00032 0.00032 2.04199 R18 2.79764 0.00100 0.00000 0.00202 0.00209 2.79972 R19 2.64561 0.00041 0.00000 -0.00202 -0.00219 2.64341 R20 2.27350 -0.00202 0.00000 -0.00166 -0.00166 2.27184 R21 2.64561 0.00041 0.00000 -0.00202 -0.00219 2.64341 R22 2.27350 -0.00202 0.00000 -0.00166 -0.00166 2.27184 A1 1.86998 -0.00024 0.00000 -0.01434 -0.01549 1.85449 A2 1.68247 -0.00055 0.00000 0.01784 0.01813 1.70061 A3 2.19804 0.00003 0.00000 -0.01229 -0.01325 2.18479 A4 1.56573 -0.00026 0.00000 0.02948 0.02953 1.59525 A5 2.16082 0.00026 0.00000 -0.00026 -0.00159 2.15923 A6 1.75248 0.00055 0.00000 0.02822 0.02828 1.78076 A7 1.90366 0.00018 0.00000 -0.00115 -0.00149 1.90217 A8 2.18876 -0.00012 0.00000 -0.00284 -0.00270 2.18606 A9 2.18772 -0.00009 0.00000 0.00307 0.00319 2.19091 A10 1.90366 0.00018 0.00000 -0.00115 -0.00149 1.90217 A11 2.18772 -0.00009 0.00000 0.00307 0.00319 2.19091 A12 2.18876 -0.00012 0.00000 -0.00284 -0.00270 2.18606 A13 1.86998 -0.00024 0.00000 -0.01434 -0.01549 1.85449 A14 1.68247 -0.00055 0.00000 0.01784 0.01813 1.70061 A15 2.19804 0.00003 0.00000 -0.01229 -0.01325 2.18479 A16 1.56573 -0.00026 0.00000 0.02948 0.02953 1.59525 A17 2.16082 0.00026 0.00000 -0.00026 -0.00159 2.15923 A18 1.75248 0.00055 0.00000 0.02822 0.02828 1.78076 A19 1.76037 0.00036 0.00000 -0.00991 -0.01068 1.74970 A20 1.86632 -0.00009 0.00000 -0.00034 -0.00025 1.86607 A21 2.04940 -0.00015 0.00000 0.00000 0.00029 2.04969 A22 1.86632 -0.00009 0.00000 -0.00034 -0.00025 1.86607 A23 2.04940 -0.00015 0.00000 0.00000 0.00029 2.04969 A24 1.85865 0.00011 0.00000 0.00994 0.00981 1.86846 A25 1.77164 0.00030 0.00000 0.00607 0.00612 1.77776 A26 1.70985 -0.00014 0.00000 0.00566 0.00580 1.71565 A27 1.64532 -0.00075 0.00000 0.03542 0.03547 1.68079 A28 1.87800 0.00014 0.00000 -0.00301 -0.00346 1.87454 A29 2.21343 0.00020 0.00000 -0.00151 -0.00214 2.21128 A30 2.09549 -0.00004 0.00000 -0.01903 -0.01942 2.07607 A31 1.77164 0.00030 0.00000 0.00607 0.00612 1.77776 A32 1.64532 -0.00075 0.00000 0.03542 0.03547 1.68079 A33 1.70985 -0.00014 0.00000 0.00566 0.00580 1.71565 A34 2.21343 0.00020 0.00000 -0.00151 -0.00214 2.21128 A35 1.87800 0.00014 0.00000 -0.00301 -0.00346 1.87454 A36 2.09549 -0.00004 0.00000 -0.01903 -0.01942 2.07607 A37 1.88010 0.00086 0.00000 0.00473 0.00392 1.88402 A38 2.28156 -0.00040 0.00000 -0.00184 -0.00178 2.27978 A39 2.11999 -0.00041 0.00000 -0.00082 -0.00076 2.11923 A40 1.90711 -0.00192 0.00000 0.00122 0.00004 1.90715 A41 1.88010 0.00086 0.00000 0.00473 0.00392 1.88402 A42 2.28156 -0.00040 0.00000 -0.00184 -0.00178 2.27978 A43 2.11999 -0.00041 0.00000 -0.00082 -0.00076 2.11923 D1 0.28316 -0.00032 0.00000 0.04808 0.04788 0.33103 D2 -2.93867 -0.00079 0.00000 0.03610 0.03582 -2.90285 D3 -1.31690 0.00015 0.00000 0.01319 0.01334 -1.30355 D4 1.74446 -0.00032 0.00000 0.00122 0.00128 1.74574 D5 3.08466 -0.00013 0.00000 -0.03296 -0.03252 3.05214 D6 -0.13717 -0.00060 0.00000 -0.04493 -0.04458 -0.18175 D7 -0.42741 0.00043 0.00000 -0.07271 -0.07254 -0.49995 D8 1.52068 0.00044 0.00000 -0.07720 -0.07717 1.44351 D9 -2.67701 0.00042 0.00000 -0.06456 -0.06441 -2.74142 D10 1.25870 -0.00023 0.00000 -0.04534 -0.04537 1.21333 D11 -3.07639 -0.00022 0.00000 -0.04982 -0.05000 -3.12639 D12 -0.99089 -0.00024 0.00000 -0.03719 -0.03724 -1.02814 D13 3.04522 0.00030 0.00000 0.00900 0.00915 3.05437 D14 -1.28987 0.00031 0.00000 0.00452 0.00452 -1.28535 D15 0.79563 0.00029 0.00000 0.01715 0.01728 0.81290 D16 1.20427 -0.00010 0.00000 -0.00467 -0.00460 1.19967 D17 -1.04615 -0.00015 0.00000 -0.01607 -0.01625 -1.06240 D18 3.12209 0.00008 0.00000 -0.00495 -0.00526 3.11683 D19 -0.66705 0.00018 0.00000 0.00582 0.00633 -0.66072 D20 -2.91747 0.00013 0.00000 -0.00558 -0.00531 -2.92279 D21 1.25077 0.00036 0.00000 0.00554 0.00568 1.25645 D22 -2.83800 -0.00009 0.00000 -0.00375 -0.00356 -2.84156 D23 1.19476 -0.00014 0.00000 -0.01515 -0.01521 1.17955 D24 -0.92018 0.00008 0.00000 -0.00403 -0.00422 -0.92440 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.06142 -0.00047 0.00000 -0.01230 -0.01244 3.04898 D27 -3.06142 0.00047 0.00000 0.01230 0.01244 -3.04898 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.28316 0.00032 0.00000 -0.04808 -0.04788 -0.33103 D30 1.31690 -0.00015 0.00000 -0.01319 -0.01334 1.30355 D31 -3.08466 0.00013 0.00000 0.03296 0.03252 -3.05214 D32 2.93867 0.00079 0.00000 -0.03610 -0.03582 2.90285 D33 -1.74446 0.00032 0.00000 -0.00122 -0.00128 -1.74574 D34 0.13717 0.00060 0.00000 0.04493 0.04458 0.18175 D35 0.42741 -0.00043 0.00000 0.07271 0.07254 0.49995 D36 -1.52068 -0.00044 0.00000 0.07720 0.07717 -1.44351 D37 2.67701 -0.00042 0.00000 0.06456 0.06441 2.74142 D38 -1.25870 0.00023 0.00000 0.04534 0.04537 -1.21333 D39 3.07639 0.00022 0.00000 0.04982 0.05000 3.12639 D40 0.99089 0.00024 0.00000 0.03719 0.03724 1.02814 D41 -3.04522 -0.00030 0.00000 -0.00900 -0.00915 -3.05437 D42 1.28987 -0.00031 0.00000 -0.00452 -0.00452 1.28535 D43 -0.79563 -0.00029 0.00000 -0.01715 -0.01728 -0.81290 D44 -1.20427 0.00010 0.00000 0.00467 0.00460 -1.19967 D45 -3.12209 -0.00008 0.00000 0.00495 0.00526 -3.11683 D46 1.04615 0.00015 0.00000 0.01607 0.01625 1.06240 D47 0.66705 -0.00018 0.00000 -0.00582 -0.00633 0.66072 D48 -1.25077 -0.00036 0.00000 -0.00554 -0.00568 -1.25645 D49 2.91747 -0.00013 0.00000 0.00558 0.00531 2.92279 D50 2.83800 0.00009 0.00000 0.00375 0.00356 2.84156 D51 0.92018 -0.00008 0.00000 0.00403 0.00422 0.92440 D52 -1.19476 0.00014 0.00000 0.01515 0.01521 -1.17955 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.82073 -0.00065 0.00000 0.05087 0.05097 1.87170 D55 -1.78543 0.00000 0.00000 -0.00755 -0.00758 -1.79300 D56 1.78543 0.00000 0.00000 0.00755 0.00758 1.79300 D57 -2.67703 -0.00065 0.00000 0.05842 0.05855 -2.61848 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.82073 0.00065 0.00000 -0.05087 -0.05097 -1.87170 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.67703 0.00065 0.00000 -0.05842 -0.05855 2.61848 D62 1.85995 -0.00050 0.00000 -0.04070 -0.04062 1.81933 D63 -1.22135 -0.00136 0.00000 -0.08123 -0.08113 -1.30247 D64 0.03054 -0.00080 0.00000 -0.04859 -0.04850 -0.01796 D65 -3.05076 -0.00167 0.00000 -0.08913 -0.08901 -3.13977 D66 -2.68377 -0.00147 0.00000 -0.00001 -0.00031 -2.68407 D67 0.51813 -0.00234 0.00000 -0.04055 -0.04082 0.47731 D68 -1.85995 0.00050 0.00000 0.04070 0.04062 -1.81933 D69 1.22135 0.00136 0.00000 0.08123 0.08113 1.30247 D70 -0.03054 0.00080 0.00000 0.04859 0.04850 0.01796 D71 3.05076 0.00167 0.00000 0.08913 0.08901 3.13977 D72 2.68377 0.00147 0.00000 0.00001 0.00031 2.68407 D73 -0.51813 0.00234 0.00000 0.04055 0.04082 -0.47731 D74 0.05030 -0.00139 0.00000 -0.07999 -0.07992 -0.02962 D75 -3.03772 -0.00216 0.00000 -0.11594 -0.11589 3.12958 D76 -0.05030 0.00139 0.00000 0.07999 0.07992 0.02962 D77 3.03772 0.00216 0.00000 0.11594 0.11589 -3.12958 Item Value Threshold Converged? Maximum Force 0.004755 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.156139 0.001800 NO RMS Displacement 0.030128 0.001200 NO Predicted change in Energy= 3.424258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001388 0.018992 -0.005461 2 6 0 0.001915 -0.003496 1.394913 3 6 0 1.329027 -0.003496 1.851023 4 6 0 2.190333 0.018992 0.746849 5 6 0 1.372924 -0.437139 -0.435458 6 1 0 1.365688 -1.539662 -0.414403 7 1 0 1.713583 -0.138614 -1.426650 8 6 0 1.894705 2.166094 0.192664 9 6 0 0.575244 2.166094 -0.260817 10 1 0 -0.282877 2.579700 0.249279 11 6 0 0.615524 2.202060 -1.741382 12 8 0 1.957464 2.198752 -2.136253 13 6 0 2.773124 2.202060 -0.999844 14 8 0 3.971984 2.212451 -1.088854 15 8 0 -0.275317 2.212451 -2.548593 16 1 0 2.257934 2.579700 1.122521 17 1 0 3.270941 -0.055015 0.795913 18 1 0 1.639047 0.063202 2.888290 19 1 0 -0.880270 0.063202 2.022435 20 1 0 -0.881068 -0.055015 -0.631075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400554 0.000000 3 C 2.282469 1.403304 0.000000 4 C 2.314617 2.282469 1.400554 0.000000 5 C 1.508000 2.327653 2.327653 1.508000 0.000000 6 H 2.111385 2.737390 2.737390 2.111385 1.102747 7 H 2.230747 3.302920 3.302920 2.230747 1.089783 8 C 2.869486 3.120125 2.788775 2.237088 2.728299 9 C 2.237088 2.788775 3.120125 2.869486 2.728299 10 H 2.589001 2.840157 3.440454 3.594659 3.508826 11 C 2.855936 3.882955 4.275388 3.665666 3.040471 12 O 3.621859 4.598174 4.598174 3.621859 3.190974 13 C 3.665666 4.275388 3.882955 2.855936 3.040471 14 O 4.663758 5.180827 4.531944 3.369770 3.768603 15 O 3.369770 4.531944 5.180827 4.663758 3.768603 16 H 3.594659 3.440454 2.840157 2.589001 3.508826 17 H 3.367144 3.323851 2.210643 1.084250 2.294507 18 H 3.325309 2.216941 1.084659 2.211705 3.371716 19 H 2.211705 1.084659 2.216941 3.325309 3.371716 20 H 1.084250 2.210643 3.323851 3.367144 2.294507 6 7 8 9 10 6 H 0.000000 7 H 1.763125 0.000000 8 C 3.792231 2.822528 0.000000 9 C 3.792231 2.822528 1.395214 0.000000 10 H 4.486355 3.766142 2.217237 1.080574 0.000000 11 C 4.040310 2.604525 2.319080 1.481550 2.216408 12 O 4.158209 2.454852 2.329991 2.329991 3.294695 13 C 4.040310 2.604525 1.481550 2.319080 3.322960 14 O 4.618010 3.277497 2.441214 3.496518 4.475412 15 O 4.618010 3.277497 3.496518 2.441214 2.821882 16 H 4.486355 3.766142 1.080574 2.217237 2.686685 17 H 2.701672 2.715169 2.681652 3.649217 4.457596 18 H 3.681261 4.320300 3.428399 3.933282 4.122007 19 H 3.681261 4.320300 3.933282 3.428399 3.135877 20 H 2.701672 2.715169 3.649217 2.681652 2.841581 11 12 13 14 15 11 C 0.000000 12 O 1.398834 0.000000 13 C 2.281473 1.398834 0.000000 14 O 3.419317 2.270578 1.202205 0.000000 15 O 1.202205 2.270578 3.419317 4.491148 0.000000 16 H 3.322960 3.294695 2.216408 2.821882 4.475412 17 H 4.310858 3.924575 2.926936 3.030711 5.376158 18 H 5.201556 5.468821 4.580222 5.087194 6.151729 19 H 4.580222 5.468821 5.201556 6.151729 5.087194 20 H 2.926936 3.924575 4.310858 5.376158 3.030711 16 17 18 19 20 16 H 0.000000 17 H 2.841581 0.000000 18 H 3.135877 2.656143 0.000000 19 H 4.122007 4.330230 2.663957 0.000000 20 H 4.457596 4.390385 4.330230 2.656143 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438975 1.418875 1.157309 2 6 0 -0.357972 2.476611 0.701652 3 6 0 -0.357972 2.476611 -0.701652 4 6 0 0.438975 1.418875 -1.157309 5 6 0 1.323011 1.027490 0.000000 6 1 0 2.178480 1.723353 0.000000 7 1 0 1.732498 0.017566 0.000000 8 6 0 -0.990353 -0.239516 -0.697607 9 6 0 -0.990353 -0.239516 0.697607 10 1 0 -1.784803 0.106193 1.343342 11 6 0 -0.149214 -1.375787 1.140736 12 8 0 0.351487 -2.011992 0.000000 13 6 0 -0.149214 -1.375787 -1.140736 14 8 0 0.134117 -1.755726 -2.245574 15 8 0 0.134117 -1.755726 2.245574 16 1 0 -1.784803 0.106193 -1.343342 17 1 0 0.684857 1.224099 -2.195192 18 1 0 -0.952074 3.129463 -1.331978 19 1 0 -0.952074 3.129463 1.331978 20 1 0 0.684857 1.224099 2.195192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4976951 0.9798243 0.7132418 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 700.2494677490 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.36D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003251 Ang= 0.37 deg. Initial guess 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") 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") 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) = -573.368928850 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0090 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000243873 0.001544118 -0.001525726 2 6 0.000887352 -0.001623832 0.003506300 3 6 -0.002855392 -0.001623832 0.002219970 4 6 0.000745605 0.001544118 -0.001353288 5 6 0.000364127 -0.000970775 -0.001059474 6 1 0.000325043 0.000018072 -0.000945756 7 1 -0.000032728 0.000825034 0.000095226 8 6 0.003481142 -0.000065166 0.000694575 9 6 -0.003172628 -0.000065166 -0.001592235 10 1 -0.000468273 -0.001374259 0.000445252 11 6 -0.001530394 0.002013285 -0.000944739 12 8 0.000687932 -0.003921223 -0.002001628 13 6 0.001787832 0.002013285 0.000195689 14 8 -0.000728241 0.001144206 0.000402632 15 8 0.000326855 0.001144206 0.000765254 16 1 0.000095612 -0.001374259 0.000639052 17 1 0.000044289 -0.001017130 0.000031152 18 1 -0.000282189 0.001403225 0.000143635 19 1 0.000134266 0.001403225 0.000286765 20 1 -0.000054082 -0.001017130 -0.000002657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921223 RMS 0.001410316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003329286 RMS 0.000690224 Search for a saddle point. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01205 0.00865 0.01148 0.01197 0.01897 Eigenvalues --- 0.02066 0.02069 0.02370 0.03005 0.03508 Eigenvalues --- 0.03542 0.03950 0.04006 0.04645 0.05230 Eigenvalues --- 0.05398 0.06401 0.06632 0.06855 0.06909 Eigenvalues --- 0.06983 0.07154 0.08041 0.08780 0.10139 Eigenvalues --- 0.10583 0.13357 0.13494 0.15679 0.15834 Eigenvalues --- 0.16425 0.21153 0.24997 0.25025 0.25926 Eigenvalues --- 0.27934 0.32218 0.32965 0.33410 0.34839 Eigenvalues --- 0.35407 0.35408 0.35442 0.35442 0.35556 Eigenvalues --- 0.35963 0.35964 0.38504 0.41094 0.43307 Eigenvalues --- 0.43915 0.44625 1.03971 1.04156 Eigenvectors required to have negative eigenvalues: R10 R3 D61 D57 D36 1 -0.54094 -0.54094 -0.15174 0.15174 0.14893 D8 D35 D7 D59 D54 1 -0.14893 0.14525 -0.14525 -0.12818 0.12818 RFO step: Lambda0=3.089224075D-05 Lambda=-1.40505486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02517465 RMS(Int)= 0.00046457 Iteration 2 RMS(Cart)= 0.00053703 RMS(Int)= 0.00018545 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018545 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64666 0.00333 0.00000 0.00558 0.00564 2.65230 R2 2.84971 0.00087 0.00000 0.00094 0.00080 2.85051 R3 4.22748 -0.00027 0.00000 0.02609 0.02608 4.25357 R4 2.04894 0.00011 0.00000 0.00064 0.00064 2.04958 R5 2.65186 -0.00148 0.00000 -0.00290 -0.00271 2.64915 R6 2.04971 0.00015 0.00000 0.00052 0.00052 2.05023 R7 2.64666 0.00333 0.00000 0.00558 0.00564 2.65230 R8 2.04971 0.00015 0.00000 0.00052 0.00052 2.05023 R9 2.84971 0.00087 0.00000 0.00094 0.00080 2.85051 R10 4.22748 -0.00027 0.00000 0.02609 0.02608 4.25357 R11 2.04894 0.00011 0.00000 0.00064 0.00064 2.04958 R12 2.08389 -0.00003 0.00000 -0.00013 -0.00013 2.08377 R13 2.05939 0.00012 0.00000 0.00030 0.00030 2.05970 R14 2.63657 0.00292 0.00000 0.00782 0.00778 2.64435 R15 2.79972 0.00082 0.00000 -0.00024 -0.00024 2.79948 R16 2.04199 0.00005 0.00000 -0.00050 -0.00050 2.04149 R17 2.04199 0.00005 0.00000 -0.00050 -0.00050 2.04149 R18 2.79972 0.00082 0.00000 -0.00024 -0.00024 2.79948 R19 2.64341 0.00169 0.00000 0.00676 0.00677 2.65019 R20 2.27184 -0.00074 0.00000 -0.00137 -0.00137 2.27047 R21 2.64341 0.00169 0.00000 0.00676 0.00677 2.65019 R22 2.27184 -0.00074 0.00000 -0.00137 -0.00137 2.27047 A1 1.85449 0.00034 0.00000 0.00786 0.00783 1.86232 A2 1.70061 -0.00015 0.00000 -0.01010 -0.01012 1.69049 A3 2.18479 -0.00007 0.00000 -0.00254 -0.00245 2.18235 A4 1.59525 0.00020 0.00000 -0.00504 -0.00498 1.59027 A5 2.15923 -0.00025 0.00000 -0.00409 -0.00415 2.15508 A6 1.78076 -0.00005 0.00000 0.01089 0.01088 1.79164 A7 1.90217 -0.00003 0.00000 -0.00019 -0.00030 1.90187 A8 2.18606 0.00025 0.00000 0.00077 0.00060 2.18666 A9 2.19091 -0.00026 0.00000 -0.00325 -0.00340 2.18751 A10 1.90217 -0.00003 0.00000 -0.00019 -0.00030 1.90187 A11 2.19091 -0.00026 0.00000 -0.00325 -0.00340 2.18751 A12 2.18606 0.00025 0.00000 0.00077 0.00060 2.18666 A13 1.85449 0.00034 0.00000 0.00786 0.00783 1.86232 A14 1.70061 -0.00015 0.00000 -0.01010 -0.01012 1.69049 A15 2.18479 -0.00007 0.00000 -0.00254 -0.00245 2.18235 A16 1.59525 0.00020 0.00000 -0.00504 -0.00498 1.59027 A17 2.15923 -0.00025 0.00000 -0.00409 -0.00415 2.15508 A18 1.78076 -0.00005 0.00000 0.01089 0.01088 1.79164 A19 1.74970 -0.00042 0.00000 -0.00091 -0.00097 1.74873 A20 1.86607 0.00014 0.00000 0.01219 0.01217 1.87824 A21 2.04969 0.00016 0.00000 -0.00921 -0.00932 2.04037 A22 1.86607 0.00014 0.00000 0.01219 0.01217 1.87824 A23 2.04969 0.00016 0.00000 -0.00921 -0.00932 2.04037 A24 1.86846 -0.00016 0.00000 -0.00123 -0.00115 1.86731 A25 1.77776 -0.00027 0.00000 -0.00227 -0.00229 1.77548 A26 1.71565 0.00115 0.00000 0.02509 0.02522 1.74087 A27 1.68079 -0.00064 0.00000 -0.02641 -0.02650 1.65430 A28 1.87454 -0.00018 0.00000 -0.00028 -0.00061 1.87393 A29 2.21128 0.00014 0.00000 0.00099 0.00087 2.21215 A30 2.07607 0.00001 0.00000 0.00385 0.00421 2.08028 A31 1.77776 -0.00027 0.00000 -0.00227 -0.00229 1.77548 A32 1.68079 -0.00064 0.00000 -0.02641 -0.02650 1.65430 A33 1.71565 0.00115 0.00000 0.02509 0.02522 1.74087 A34 2.21128 0.00014 0.00000 0.00099 0.00087 2.21215 A35 1.87454 -0.00018 0.00000 -0.00028 -0.00061 1.87393 A36 2.07607 0.00001 0.00000 0.00385 0.00421 2.08028 A37 1.88402 0.00026 0.00000 0.00052 -0.00030 1.88371 A38 2.27978 -0.00050 0.00000 -0.00201 -0.00159 2.27818 A39 2.11923 0.00023 0.00000 0.00153 0.00194 2.12116 A40 1.90715 -0.00020 0.00000 -0.00315 -0.00435 1.90280 A41 1.88402 0.00026 0.00000 0.00052 -0.00030 1.88371 A42 2.27978 -0.00050 0.00000 -0.00201 -0.00159 2.27818 A43 2.11923 0.00023 0.00000 0.00153 0.00194 2.12116 D1 0.33103 -0.00014 0.00000 -0.01363 -0.01368 0.31735 D2 -2.90285 -0.00058 0.00000 -0.04417 -0.04421 -2.94706 D3 -1.30355 -0.00036 0.00000 -0.00646 -0.00648 -1.31004 D4 1.74574 -0.00080 0.00000 -0.03700 -0.03701 1.70874 D5 3.05214 -0.00015 0.00000 -0.01137 -0.01143 3.04071 D6 -0.18175 -0.00059 0.00000 -0.04191 -0.04195 -0.22370 D7 -0.49995 0.00035 0.00000 0.02193 0.02192 -0.47803 D8 1.44351 0.00038 0.00000 0.03868 0.03873 1.48224 D9 -2.74142 0.00038 0.00000 0.04053 0.04053 -2.70089 D10 1.21333 0.00028 0.00000 0.01040 0.01034 1.22367 D11 -3.12639 0.00031 0.00000 0.02716 0.02715 -3.09924 D12 -1.02814 0.00031 0.00000 0.02901 0.02895 -0.99919 D13 3.05437 0.00031 0.00000 0.01931 0.01926 3.07363 D14 -1.28535 0.00033 0.00000 0.03606 0.03607 -1.24928 D15 0.81290 0.00034 0.00000 0.03791 0.03787 0.85077 D16 1.19967 0.00013 0.00000 0.00349 0.00356 1.20323 D17 -1.06240 0.00030 0.00000 0.01276 0.01258 -1.04982 D18 3.11683 0.00020 0.00000 0.00960 0.00942 3.12625 D19 -0.66072 -0.00023 0.00000 -0.00307 -0.00304 -0.66376 D20 -2.92279 -0.00006 0.00000 0.00619 0.00598 -2.91681 D21 1.25645 -0.00017 0.00000 0.00303 0.00282 1.25926 D22 -2.84156 -0.00002 0.00000 0.00062 0.00073 -2.84084 D23 1.17955 0.00015 0.00000 0.00989 0.00974 1.18930 D24 -0.92440 0.00005 0.00000 0.00673 0.00659 -0.91781 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.04898 -0.00041 0.00000 -0.03038 -0.03028 3.01870 D27 -3.04898 0.00041 0.00000 0.03038 0.03028 -3.01870 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.33103 0.00014 0.00000 0.01363 0.01368 -0.31735 D30 1.30355 0.00036 0.00000 0.00646 0.00648 1.31004 D31 -3.05214 0.00015 0.00000 0.01137 0.01143 -3.04071 D32 2.90285 0.00058 0.00000 0.04417 0.04421 2.94706 D33 -1.74574 0.00080 0.00000 0.03700 0.03701 -1.70874 D34 0.18175 0.00059 0.00000 0.04191 0.04195 0.22370 D35 0.49995 -0.00035 0.00000 -0.02193 -0.02192 0.47803 D36 -1.44351 -0.00038 0.00000 -0.03868 -0.03873 -1.48224 D37 2.74142 -0.00038 0.00000 -0.04053 -0.04053 2.70089 D38 -1.21333 -0.00028 0.00000 -0.01040 -0.01034 -1.22367 D39 3.12639 -0.00031 0.00000 -0.02716 -0.02715 3.09924 D40 1.02814 -0.00031 0.00000 -0.02901 -0.02895 0.99919 D41 -3.05437 -0.00031 0.00000 -0.01931 -0.01926 -3.07363 D42 1.28535 -0.00033 0.00000 -0.03606 -0.03607 1.24928 D43 -0.81290 -0.00034 0.00000 -0.03791 -0.03787 -0.85077 D44 -1.19967 -0.00013 0.00000 -0.00349 -0.00356 -1.20323 D45 -3.11683 -0.00020 0.00000 -0.00960 -0.00942 -3.12625 D46 1.06240 -0.00030 0.00000 -0.01276 -0.01258 1.04982 D47 0.66072 0.00023 0.00000 0.00307 0.00304 0.66376 D48 -1.25645 0.00017 0.00000 -0.00303 -0.00282 -1.25926 D49 2.92279 0.00006 0.00000 -0.00619 -0.00598 2.91681 D50 2.84156 0.00002 0.00000 -0.00062 -0.00073 2.84084 D51 0.92440 -0.00005 0.00000 -0.00673 -0.00659 0.91781 D52 -1.17955 -0.00015 0.00000 -0.00989 -0.00974 -1.18930 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.87170 -0.00102 0.00000 -0.03649 -0.03654 1.83516 D55 -1.79300 -0.00110 0.00000 -0.02634 -0.02639 -1.81940 D56 1.79300 0.00110 0.00000 0.02634 0.02639 1.81940 D57 -2.61848 0.00008 0.00000 -0.01015 -0.01014 -2.62862 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.87170 0.00102 0.00000 0.03649 0.03654 -1.83516 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.61848 -0.00008 0.00000 0.01015 0.01014 2.62862 D62 1.81933 -0.00068 0.00000 -0.04066 -0.04068 1.77865 D63 -1.30247 -0.00033 0.00000 -0.04307 -0.04310 -1.34558 D64 -0.01796 -0.00076 0.00000 -0.04731 -0.04737 -0.06533 D65 -3.13977 -0.00041 0.00000 -0.04972 -0.04979 3.09363 D66 -2.68407 -0.00074 0.00000 -0.05566 -0.05557 -2.73965 D67 0.47731 -0.00039 0.00000 -0.05807 -0.05799 0.41932 D68 -1.81933 0.00068 0.00000 0.04066 0.04068 -1.77865 D69 1.30247 0.00033 0.00000 0.04307 0.04310 1.34558 D70 0.01796 0.00076 0.00000 0.04731 0.04737 0.06533 D71 3.13977 0.00041 0.00000 0.04972 0.04979 -3.09363 D72 2.68407 0.00074 0.00000 0.05566 0.05557 2.73965 D73 -0.47731 0.00039 0.00000 0.05807 0.05799 -0.41932 D74 -0.02962 -0.00125 0.00000 -0.07796 -0.07791 -0.10753 D75 3.12958 -0.00093 0.00000 -0.08006 -0.08003 3.04955 D76 0.02962 0.00125 0.00000 0.07796 0.07791 0.10753 D77 -3.12958 0.00093 0.00000 0.08006 0.08003 -3.04955 Item Value Threshold Converged? Maximum Force 0.003329 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.136551 0.001800 NO RMS Displacement 0.025180 0.001200 NO Predicted change in Energy=-7.520126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000619 -0.003541 0.000814 2 6 0 -0.000571 -0.001697 1.404351 3 6 0 1.325186 -0.001697 1.859995 4 6 0 2.188058 -0.003541 0.753032 5 6 0 1.371798 -0.455575 -0.432182 6 1 0 1.373667 -1.558241 -0.437619 7 1 0 1.710054 -0.131673 -1.416382 8 6 0 1.899858 2.155083 0.184006 9 6 0 0.576503 2.155083 -0.270813 10 1 0 -0.285905 2.545133 0.249937 11 6 0 0.617358 2.219449 -1.750271 12 8 0 1.961372 2.169281 -2.147623 13 6 0 2.777142 2.219449 -1.007982 14 8 0 3.973750 2.284711 -1.094139 15 8 0 -0.273462 2.284711 -2.553847 16 1 0 2.259918 2.545133 1.124901 17 1 0 3.267659 -0.093395 0.805189 18 1 0 1.633142 0.108018 2.894505 19 1 0 -0.879434 0.108018 2.030967 20 1 0 -0.884182 -0.093395 -0.621742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403538 0.000000 3 C 2.283488 1.401872 0.000000 4 C 2.314333 2.283488 1.403538 0.000000 5 C 1.508426 2.337147 2.337147 1.508426 0.000000 6 H 2.120843 2.775646 2.775646 2.120843 1.102681 7 H 2.225144 3.301464 3.301464 2.225144 1.089944 8 C 2.881844 3.122910 2.791216 2.250890 2.733874 9 C 2.250890 2.791216 3.122910 2.881844 2.733874 10 H 2.576662 2.810770 3.416760 3.587386 3.495356 11 C 2.896528 3.907296 4.297503 3.698014 3.076083 12 O 3.631301 4.602052 4.602052 3.631301 3.190643 13 C 3.698014 4.297503 3.907296 2.896528 3.076083 14 O 4.714936 5.221622 4.579242 3.440470 3.836340 15 O 3.440470 4.579242 5.221622 4.714936 3.836340 16 H 3.587386 3.416760 2.810770 2.576662 3.495356 17 H 3.367007 3.323964 2.212290 1.084589 2.292717 18 H 3.324916 2.213960 1.084935 2.215013 3.384196 19 H 2.215013 1.084935 2.213960 3.324916 3.384196 20 H 1.084589 2.212290 3.323964 3.367007 2.292717 6 7 8 9 10 6 H 0.000000 7 H 1.762449 0.000000 8 C 3.801587 2.797592 0.000000 9 C 3.801587 2.797592 1.399332 0.000000 10 H 4.479351 3.731724 2.221271 1.080309 0.000000 11 C 4.070134 2.614047 2.321718 1.481421 2.218735 12 O 4.142938 2.427399 2.332484 2.332484 3.307539 13 C 4.070134 2.614047 1.481421 2.321718 3.327265 14 O 4.686121 3.326721 2.439567 3.497994 4.474262 15 O 4.686121 3.326721 3.497994 2.439567 2.815880 16 H 4.479351 3.731724 1.080309 2.221271 2.691984 17 H 2.697694 2.713481 2.704145 3.668209 4.460712 18 H 3.734541 4.318230 3.407112 3.914868 4.076274 19 H 3.734541 4.318230 3.914868 3.407112 3.076340 20 H 2.697694 2.713481 3.668209 2.704145 2.842461 11 12 13 14 15 11 C 0.000000 12 O 1.402419 0.000000 13 C 2.283782 1.402419 0.000000 14 O 3.420547 2.274384 1.201480 0.000000 15 O 1.201480 2.274384 3.420547 4.491053 0.000000 16 H 3.327265 3.307539 2.218735 2.815880 4.474262 17 H 4.347841 3.942739 2.979504 3.124323 5.429369 18 H 5.202297 5.457068 4.582170 5.111332 6.169090 19 H 4.582170 5.457068 5.202297 6.169090 5.111332 20 H 2.979504 3.942739 4.347841 5.429369 3.124323 16 17 18 19 20 16 H 0.000000 17 H 2.842461 0.000000 18 H 3.076340 2.660348 0.000000 19 H 4.076274 4.329143 2.656828 0.000000 20 H 4.460712 4.390207 4.329143 2.660348 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447391 1.446475 1.157167 2 6 0 -0.377384 2.486436 0.700936 3 6 0 -0.377384 2.486436 -0.700936 4 6 0 0.447391 1.446475 -1.157167 5 6 0 1.332650 1.055797 0.000000 6 1 0 2.201112 1.735266 0.000000 7 1 0 1.724136 0.038586 0.000000 8 6 0 -0.970070 -0.241128 -0.699666 9 6 0 -0.970070 -0.241128 0.699666 10 1 0 -1.755365 0.123070 1.345992 11 6 0 -0.144445 -1.388904 1.141891 12 8 0 0.398967 -1.995177 0.000000 13 6 0 -0.144445 -1.388904 -1.141891 14 8 0 0.096157 -1.798358 -2.245526 15 8 0 0.096157 -1.798358 2.245526 16 1 0 -1.755365 0.123070 -1.345992 17 1 0 0.704933 1.265666 -2.195103 18 1 0 -1.008214 3.107249 -1.328414 19 1 0 -1.008214 3.107249 1.328414 20 1 0 0.704933 1.265666 2.195103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4961114 0.9636255 0.7047977 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 698.0586122360 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.52D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001588 Ang= -0.18 deg. Initial guess 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") 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") 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) = -573.369683371 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000138676 -0.000046270 0.000586784 2 6 -0.000144001 -0.000179935 -0.001056040 3 6 0.000762784 -0.000179935 -0.000744390 4 6 -0.000251353 -0.000046270 0.000548058 5 6 -0.000190077 -0.000067771 0.000553055 6 1 0.000001248 0.000033937 -0.000003632 7 1 -0.000028846 0.000076254 0.000083933 8 6 -0.000879086 0.000703310 -0.000405880 9 6 0.000942868 0.000703310 0.000220300 10 1 -0.000095267 -0.000306564 -0.000041816 11 6 -0.000028570 -0.000311638 0.000065913 12 8 -0.000015627 -0.000503440 0.000045470 13 6 -0.000017987 -0.000311638 0.000069551 14 8 -0.000173600 0.000456569 -0.000032615 15 8 0.000156972 0.000456569 0.000080998 16 1 0.000100845 -0.000306564 0.000025585 17 1 -0.000035660 -0.000134660 0.000069107 18 1 0.000050223 0.000049699 -0.000061459 19 1 -0.000001829 0.000049699 -0.000079349 20 1 -0.000014358 -0.000134660 0.000076429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056040 RMS 0.000353765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016104 RMS 0.000164122 Search for a saddle point. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01181 0.00865 0.01103 0.01148 0.01868 Eigenvalues --- 0.02033 0.02069 0.02370 0.03005 0.03508 Eigenvalues --- 0.03528 0.03951 0.04004 0.04633 0.05176 Eigenvalues --- 0.05403 0.06401 0.06631 0.06855 0.06910 Eigenvalues --- 0.06983 0.07154 0.08042 0.08769 0.10142 Eigenvalues --- 0.10589 0.13363 0.13506 0.15700 0.15847 Eigenvalues --- 0.16427 0.21171 0.24997 0.25026 0.25934 Eigenvalues --- 0.27935 0.32242 0.32991 0.33409 0.34838 Eigenvalues --- 0.35407 0.35407 0.35442 0.35442 0.35505 Eigenvalues --- 0.35963 0.35964 0.38504 0.41102 0.43271 Eigenvalues --- 0.43955 0.44590 1.03970 1.04156 Eigenvectors required to have negative eigenvalues: R10 R3 D8 D36 D61 1 -0.53762 -0.53762 -0.15796 0.15796 -0.15239 D57 D35 D7 D59 D54 1 0.15239 0.14526 -0.14526 -0.13245 0.13245 RFO step: Lambda0=1.505300027D-05 Lambda=-4.95808430D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00473781 RMS(Int)= 0.00003060 Iteration 2 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000934 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65230 -0.00102 0.00000 -0.00012 -0.00012 2.65218 R2 2.85051 -0.00022 0.00000 -0.00020 -0.00020 2.85031 R3 4.25357 0.00028 0.00000 -0.01523 -0.01523 4.23833 R4 2.04958 -0.00002 0.00000 0.00006 0.00006 2.04963 R5 2.64915 0.00033 0.00000 -0.00107 -0.00106 2.64809 R6 2.05023 -0.00003 0.00000 -0.00006 -0.00006 2.05017 R7 2.65230 -0.00102 0.00000 -0.00012 -0.00012 2.65218 R8 2.05023 -0.00003 0.00000 -0.00006 -0.00006 2.05017 R9 2.85051 -0.00022 0.00000 -0.00020 -0.00020 2.85031 R10 4.25357 0.00028 0.00000 -0.01523 -0.01523 4.23833 R11 2.04958 -0.00002 0.00000 0.00006 0.00006 2.04963 R12 2.08377 -0.00003 0.00000 -0.00035 -0.00035 2.08342 R13 2.05970 -0.00007 0.00000 -0.00024 -0.00024 2.05946 R14 2.64435 -0.00067 0.00000 0.00082 0.00083 2.64518 R15 2.79948 -0.00008 0.00000 -0.00025 -0.00025 2.79923 R16 2.04149 -0.00006 0.00000 -0.00014 -0.00014 2.04134 R17 2.04149 -0.00006 0.00000 -0.00014 -0.00014 2.04134 R18 2.79948 -0.00008 0.00000 -0.00025 -0.00025 2.79923 R19 2.65019 -0.00019 0.00000 -0.00006 -0.00006 2.65013 R20 2.27047 -0.00014 0.00000 -0.00029 -0.00029 2.27017 R21 2.65019 -0.00019 0.00000 -0.00006 -0.00006 2.65013 R22 2.27047 -0.00014 0.00000 -0.00029 -0.00029 2.27017 A1 1.86232 -0.00013 0.00000 -0.00199 -0.00200 1.86033 A2 1.69049 -0.00003 0.00000 0.00111 0.00111 1.69160 A3 2.18235 0.00002 0.00000 -0.00169 -0.00171 2.18064 A4 1.59027 -0.00002 0.00000 0.00293 0.00293 1.59320 A5 2.15508 0.00009 0.00000 -0.00022 -0.00025 2.15484 A6 1.79164 0.00008 0.00000 0.00460 0.00461 1.79625 A7 1.90187 0.00005 0.00000 0.00007 0.00006 1.90193 A8 2.18666 -0.00009 0.00000 -0.00073 -0.00073 2.18594 A9 2.18751 0.00004 0.00000 0.00030 0.00030 2.18781 A10 1.90187 0.00005 0.00000 0.00007 0.00006 1.90193 A11 2.18751 0.00004 0.00000 0.00030 0.00030 2.18781 A12 2.18666 -0.00009 0.00000 -0.00073 -0.00073 2.18594 A13 1.86232 -0.00013 0.00000 -0.00199 -0.00200 1.86033 A14 1.69049 -0.00003 0.00000 0.00111 0.00111 1.69160 A15 2.18235 0.00002 0.00000 -0.00169 -0.00171 2.18064 A16 1.59027 -0.00002 0.00000 0.00293 0.00293 1.59320 A17 2.15508 0.00009 0.00000 -0.00022 -0.00025 2.15484 A18 1.79164 0.00008 0.00000 0.00460 0.00461 1.79625 A19 1.74873 0.00014 0.00000 -0.00028 -0.00028 1.74844 A20 1.87824 -0.00001 0.00000 0.00120 0.00120 1.87944 A21 2.04037 -0.00009 0.00000 -0.00152 -0.00152 2.03885 A22 1.87824 -0.00001 0.00000 0.00120 0.00120 1.87944 A23 2.04037 -0.00009 0.00000 -0.00152 -0.00152 2.03885 A24 1.86731 0.00005 0.00000 0.00121 0.00121 1.86853 A25 1.77548 0.00006 0.00000 0.00055 0.00055 1.77602 A26 1.74087 -0.00002 0.00000 0.00347 0.00348 1.74435 A27 1.65430 -0.00008 0.00000 -0.00013 -0.00013 1.65417 A28 1.87393 0.00003 0.00000 -0.00046 -0.00048 1.87345 A29 2.21215 0.00003 0.00000 0.00038 0.00039 2.21254 A30 2.08028 -0.00003 0.00000 -0.00176 -0.00175 2.07853 A31 1.77548 0.00006 0.00000 0.00055 0.00055 1.77602 A32 1.65430 -0.00008 0.00000 -0.00013 -0.00013 1.65417 A33 1.74087 -0.00002 0.00000 0.00347 0.00348 1.74435 A34 2.21215 0.00003 0.00000 0.00038 0.00039 2.21254 A35 1.87393 0.00003 0.00000 -0.00046 -0.00048 1.87345 A36 2.08028 -0.00003 0.00000 -0.00176 -0.00175 2.07853 A37 1.88371 0.00005 0.00000 -0.00009 -0.00013 1.88358 A38 2.27818 0.00004 0.00000 0.00014 0.00016 2.27834 A39 2.12116 -0.00009 0.00000 0.00003 0.00004 2.12121 A40 1.90280 -0.00018 0.00000 -0.00112 -0.00118 1.90162 A41 1.88371 0.00005 0.00000 -0.00009 -0.00013 1.88358 A42 2.27818 0.00004 0.00000 0.00014 0.00016 2.27834 A43 2.12116 -0.00009 0.00000 0.00003 0.00004 2.12121 D1 0.31735 0.00001 0.00000 0.00419 0.00418 0.32153 D2 -2.94706 -0.00003 0.00000 0.00118 0.00118 -2.94589 D3 -1.31004 0.00006 0.00000 0.00103 0.00104 -1.30900 D4 1.70874 0.00002 0.00000 -0.00197 -0.00197 1.70676 D5 3.04071 -0.00003 0.00000 -0.00509 -0.00508 3.03563 D6 -0.22370 -0.00006 0.00000 -0.00809 -0.00809 -0.23179 D7 -0.47803 -0.00005 0.00000 -0.00651 -0.00650 -0.48454 D8 1.48224 0.00000 0.00000 -0.00492 -0.00492 1.47733 D9 -2.70089 0.00001 0.00000 -0.00342 -0.00342 -2.70431 D10 1.22367 -0.00009 0.00000 -0.00457 -0.00458 1.21910 D11 -3.09924 -0.00004 0.00000 -0.00299 -0.00299 -3.10223 D12 -0.99919 -0.00004 0.00000 -0.00149 -0.00149 -1.00067 D13 3.07363 0.00001 0.00000 0.00302 0.00302 3.07665 D14 -1.24928 0.00006 0.00000 0.00460 0.00460 -1.24467 D15 0.85077 0.00006 0.00000 0.00610 0.00610 0.85688 D16 1.20323 -0.00005 0.00000 -0.00048 -0.00048 1.20275 D17 -1.04982 -0.00007 0.00000 -0.00100 -0.00100 -1.05082 D18 3.12625 -0.00002 0.00000 0.00016 0.00015 3.12640 D19 -0.66376 0.00008 0.00000 0.00107 0.00108 -0.66268 D20 -2.91681 0.00007 0.00000 0.00056 0.00056 -2.91625 D21 1.25926 0.00012 0.00000 0.00171 0.00171 1.26097 D22 -2.84084 -0.00002 0.00000 -0.00036 -0.00036 -2.84119 D23 1.18930 -0.00003 0.00000 -0.00088 -0.00088 1.18842 D24 -0.91781 0.00002 0.00000 0.00028 0.00027 -0.91754 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.01870 -0.00005 0.00000 -0.00310 -0.00310 3.01560 D27 -3.01870 0.00005 0.00000 0.00310 0.00310 -3.01560 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.31735 -0.00001 0.00000 -0.00419 -0.00418 -0.32153 D30 1.31004 -0.00006 0.00000 -0.00103 -0.00104 1.30900 D31 -3.04071 0.00003 0.00000 0.00509 0.00508 -3.03563 D32 2.94706 0.00003 0.00000 -0.00118 -0.00118 2.94589 D33 -1.70874 -0.00002 0.00000 0.00197 0.00197 -1.70676 D34 0.22370 0.00006 0.00000 0.00809 0.00809 0.23179 D35 0.47803 0.00005 0.00000 0.00651 0.00650 0.48454 D36 -1.48224 0.00000 0.00000 0.00492 0.00492 -1.47733 D37 2.70089 -0.00001 0.00000 0.00342 0.00342 2.70431 D38 -1.22367 0.00009 0.00000 0.00457 0.00458 -1.21910 D39 3.09924 0.00004 0.00000 0.00299 0.00299 3.10223 D40 0.99919 0.00004 0.00000 0.00149 0.00149 1.00067 D41 -3.07363 -0.00001 0.00000 -0.00302 -0.00302 -3.07665 D42 1.24928 -0.00006 0.00000 -0.00460 -0.00460 1.24467 D43 -0.85077 -0.00006 0.00000 -0.00610 -0.00610 -0.85688 D44 -1.20323 0.00005 0.00000 0.00048 0.00048 -1.20275 D45 -3.12625 0.00002 0.00000 -0.00016 -0.00015 -3.12640 D46 1.04982 0.00007 0.00000 0.00100 0.00100 1.05082 D47 0.66376 -0.00008 0.00000 -0.00107 -0.00108 0.66268 D48 -1.25926 -0.00012 0.00000 -0.00171 -0.00171 -1.26097 D49 2.91681 -0.00007 0.00000 -0.00056 -0.00056 2.91625 D50 2.84084 0.00002 0.00000 0.00036 0.00036 2.84119 D51 0.91781 -0.00002 0.00000 -0.00028 -0.00027 0.91754 D52 -1.18930 0.00003 0.00000 0.00088 0.00088 -1.18842 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.83516 -0.00005 0.00000 0.00045 0.00045 1.83561 D55 -1.81940 -0.00001 0.00000 -0.00385 -0.00385 -1.82325 D56 1.81940 0.00001 0.00000 0.00385 0.00385 1.82325 D57 -2.62862 -0.00004 0.00000 0.00429 0.00430 -2.62432 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.83516 0.00005 0.00000 -0.00045 -0.00045 -1.83561 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.62862 0.00004 0.00000 -0.00429 -0.00430 2.62432 D62 1.77865 -0.00003 0.00000 -0.00912 -0.00912 1.76953 D63 -1.34558 -0.00013 0.00000 -0.01437 -0.01437 -1.35995 D64 -0.06533 -0.00009 0.00000 -0.01088 -0.01088 -0.07621 D65 3.09363 -0.00019 0.00000 -0.01613 -0.01613 3.07750 D66 -2.73965 -0.00015 0.00000 -0.00767 -0.00767 -2.74732 D67 0.41932 -0.00025 0.00000 -0.01293 -0.01293 0.40639 D68 -1.77865 0.00003 0.00000 0.00912 0.00912 -1.76953 D69 1.34558 0.00013 0.00000 0.01437 0.01437 1.35995 D70 0.06533 0.00009 0.00000 0.01088 0.01088 0.07621 D71 -3.09363 0.00019 0.00000 0.01613 0.01613 -3.07750 D72 2.73965 0.00015 0.00000 0.00767 0.00767 2.74732 D73 -0.41932 0.00025 0.00000 0.01293 0.01293 -0.40639 D74 -0.10753 -0.00014 0.00000 -0.01788 -0.01788 -0.12541 D75 3.04955 -0.00023 0.00000 -0.02257 -0.02256 3.02699 D76 0.10753 0.00014 0.00000 0.01788 0.01788 0.12541 D77 -3.04955 0.00023 0.00000 0.02257 0.02256 -3.02699 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.030463 0.001800 NO RMS Displacement 0.004740 0.001200 NO Predicted change in Energy=-1.733842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000042 -0.000825 -0.000195 2 6 0 0.000094 -0.000563 1.403281 3 6 0 1.325319 -0.000563 1.858743 4 6 0 2.188223 -0.000825 0.751882 5 6 0 1.371347 -0.457816 -0.430869 6 1 0 1.371846 -1.560312 -0.432321 7 1 0 1.709837 -0.136667 -1.415750 8 6 0 1.900080 2.149710 0.184032 9 6 0 0.576311 2.149710 -0.270929 10 1 0 -0.286191 2.540163 0.249204 11 6 0 0.617801 2.219158 -1.750006 12 8 0 1.961291 2.157398 -2.147388 13 6 0 2.776630 2.219158 -1.008046 14 8 0 3.972050 2.300831 -1.094538 15 8 0 -0.271874 2.300831 -2.553117 16 1 0 2.260594 2.540163 1.124499 17 1 0 3.267419 -0.094922 0.805567 18 1 0 1.633650 0.110803 2.892930 19 1 0 -0.878866 0.110803 2.029413 20 1 0 -0.884225 -0.094922 -0.621297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403476 0.000000 3 C 2.283031 1.401309 0.000000 4 C 2.313898 2.283031 1.403476 0.000000 5 C 1.508320 2.335278 2.335278 1.508320 0.000000 6 H 2.121511 2.771995 2.771995 2.121511 1.102497 7 H 2.223946 3.299800 3.299800 2.223946 1.089818 8 C 2.875622 3.117722 2.785441 2.242829 2.730725 9 C 2.242829 2.785441 3.117722 2.875622 2.730725 10 H 2.569183 2.805199 3.412165 3.582183 3.492537 11 C 2.893422 3.905373 4.295440 3.695131 3.078010 12 O 3.621490 4.594598 4.594598 3.621490 3.183365 13 C 3.695131 4.295440 3.905373 2.893422 3.078010 14 O 4.719398 5.226083 4.585135 3.448032 3.848928 15 O 3.448032 4.585135 5.226083 4.719398 3.848928 16 H 3.582183 3.412165 2.805199 2.569183 3.492537 17 H 3.366662 3.322888 2.211298 1.084620 2.292500 18 H 3.324392 2.213585 1.084902 2.214520 3.382273 19 H 2.214520 1.084902 2.213585 3.324392 3.382273 20 H 1.084620 2.211298 3.322888 3.366662 2.292500 6 7 8 9 10 6 H 0.000000 7 H 1.762991 0.000000 8 C 3.797788 2.796966 0.000000 9 C 3.797788 2.796966 1.399768 0.000000 10 H 4.475205 3.731169 2.221819 1.080233 0.000000 11 C 4.072994 2.618050 2.321543 1.481287 2.217450 12 O 4.136456 2.421003 2.332236 2.332236 3.307769 13 C 4.072994 2.618050 1.481287 2.321543 3.326348 14 O 4.701917 3.340985 2.439393 3.497457 4.471637 15 O 4.701917 3.340985 3.497457 2.439393 2.812559 16 H 4.475205 3.731169 1.080233 2.221819 2.693001 17 H 2.696838 2.713311 2.700796 3.665962 4.458852 18 H 3.730745 4.316453 3.400920 3.909618 4.071470 19 H 3.730745 4.316453 3.909618 3.400920 3.069560 20 H 2.696838 2.713311 3.665962 2.700796 2.838854 11 12 13 14 15 11 C 0.000000 12 O 1.402388 0.000000 13 C 2.282771 1.402388 0.000000 14 O 3.418668 2.274251 1.201324 0.000000 15 O 1.201324 2.274251 3.418668 4.487576 0.000000 16 H 3.326348 3.307769 2.217450 2.812559 4.471637 17 H 4.348149 3.936859 2.980777 3.137919 5.435714 18 H 5.199419 5.449835 4.579211 5.115099 6.171440 19 H 4.579211 5.449835 5.199419 6.171440 5.115099 20 H 2.980777 3.936859 4.348149 5.435714 3.137919 16 17 18 19 20 16 H 0.000000 17 H 2.838854 0.000000 18 H 3.069560 2.658686 0.000000 19 H 4.071470 4.328025 2.656765 0.000000 20 H 4.458852 4.389999 4.328025 2.658686 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445577 1.445233 1.156949 2 6 0 -0.378865 2.485345 0.700654 3 6 0 -0.378865 2.485345 -0.700654 4 6 0 0.445577 1.445233 -1.156949 5 6 0 1.333513 1.060435 0.000000 6 1 0 2.198596 1.743906 0.000000 7 1 0 1.728544 0.044733 0.000000 8 6 0 -0.964661 -0.237800 -0.699884 9 6 0 -0.964661 -0.237800 0.699884 10 1 0 -1.750265 0.124988 1.346501 11 6 0 -0.142054 -1.387847 1.141386 12 8 0 0.410917 -1.986305 0.000000 13 6 0 -0.142054 -1.387847 -1.141386 14 8 0 0.086022 -1.807216 -2.243788 15 8 0 0.086022 -1.807216 2.243788 16 1 0 -1.750265 0.124988 -1.346501 17 1 0 0.705635 1.268533 -2.194999 18 1 0 -1.011298 3.104215 -1.328382 19 1 0 -1.011298 3.104215 1.328382 20 1 0 0.705635 1.268533 2.194999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4981663 0.9634747 0.7048315 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 698.2833076206 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.48D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000155 Ang= -0.02 deg. Initial guess 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") 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") 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) = -573.369699594 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000031230 -0.000018199 -0.000011740 2 6 -0.000071054 0.000012153 0.000051359 3 6 0.000024468 0.000012153 0.000084189 4 6 -0.000017415 -0.000018199 -0.000028459 5 6 0.000052315 0.000043251 -0.000152218 6 1 0.000003391 0.000013096 -0.000009868 7 1 0.000015947 0.000004386 -0.000046400 8 6 0.000001424 -0.000013613 0.000052007 9 6 -0.000033095 -0.000013613 0.000040144 10 1 -0.000008050 0.000012833 0.000013195 11 6 0.000027479 -0.000047051 -0.000005674 12 8 0.000002821 0.000036100 -0.000008209 13 6 -0.000018185 -0.000047051 -0.000021368 14 8 0.000027640 0.000035272 0.000014801 15 8 -0.000030899 0.000035272 -0.000005319 16 1 -0.000001762 0.000012833 0.000015356 17 1 -0.000000230 -0.000011531 -0.000006888 18 1 -0.000010728 -0.000018281 0.000013299 19 1 0.000000286 -0.000018281 0.000017085 20 1 0.000004416 -0.000011531 -0.000005291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152218 RMS 0.000033932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088542 RMS 0.000018596 Search for a saddle point. Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01423 0.00865 0.01032 0.01148 0.01886 Eigenvalues --- 0.02005 0.02069 0.02370 0.03005 0.03489 Eigenvalues --- 0.03508 0.03951 0.03992 0.04567 0.05150 Eigenvalues --- 0.05478 0.06401 0.06855 0.06856 0.06983 Eigenvalues --- 0.07015 0.07154 0.08042 0.08339 0.10142 Eigenvalues --- 0.10538 0.13363 0.13584 0.15700 0.15861 Eigenvalues --- 0.16427 0.21178 0.24998 0.25027 0.25973 Eigenvalues --- 0.27935 0.32243 0.33000 0.33413 0.34854 Eigenvalues --- 0.35407 0.35409 0.35440 0.35442 0.35635 Eigenvalues --- 0.35964 0.35966 0.38504 0.41116 0.43240 Eigenvalues --- 0.43957 0.44597 1.03972 1.04156 Eigenvectors required to have negative eigenvalues: R10 R3 D8 D36 D7 1 -0.54011 -0.54011 -0.15848 0.15848 -0.15356 D35 D61 D57 D59 D54 1 0.15356 -0.15263 0.15262 -0.12441 0.12441 RFO step: Lambda0=5.335001587D-08 Lambda=-2.99872378D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021309 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65218 0.00009 0.00000 0.00008 0.00008 2.65227 R2 2.85031 0.00005 0.00000 0.00009 0.00009 2.85040 R3 4.23833 -0.00002 0.00000 0.00083 0.00083 4.23916 R4 2.04963 0.00000 0.00000 -0.00001 -0.00001 2.04963 R5 2.64809 0.00003 0.00000 0.00012 0.00012 2.64821 R6 2.05017 0.00001 0.00000 0.00004 0.00004 2.05021 R7 2.65218 0.00009 0.00000 0.00008 0.00008 2.65227 R8 2.05017 0.00001 0.00000 0.00004 0.00004 2.05021 R9 2.85031 0.00005 0.00000 0.00009 0.00009 2.85040 R10 4.23833 -0.00002 0.00000 0.00083 0.00083 4.23916 R11 2.04963 0.00000 0.00000 -0.00001 -0.00001 2.04963 R12 2.08342 -0.00001 0.00000 -0.00002 -0.00002 2.08339 R13 2.05946 0.00004 0.00000 0.00011 0.00011 2.05957 R14 2.64518 0.00001 0.00000 -0.00004 -0.00004 2.64514 R15 2.79923 0.00003 0.00000 0.00007 0.00007 2.79930 R16 2.04134 0.00001 0.00000 0.00002 0.00002 2.04137 R17 2.04134 0.00001 0.00000 0.00002 0.00002 2.04137 R18 2.79923 0.00003 0.00000 0.00007 0.00007 2.79930 R19 2.65013 0.00001 0.00000 0.00003 0.00003 2.65016 R20 2.27017 0.00003 0.00000 0.00003 0.00003 2.27020 R21 2.65013 0.00001 0.00000 0.00003 0.00003 2.65016 R22 2.27017 0.00003 0.00000 0.00003 0.00003 2.27020 A1 1.86033 0.00004 0.00000 0.00040 0.00040 1.86073 A2 1.69160 0.00000 0.00000 -0.00017 -0.00017 1.69143 A3 2.18064 -0.00002 0.00000 -0.00004 -0.00004 2.18060 A4 1.59320 -0.00001 0.00000 -0.00032 -0.00032 1.59288 A5 2.15484 -0.00002 0.00000 -0.00014 -0.00014 2.15470 A6 1.79625 0.00001 0.00000 -0.00001 -0.00001 1.79624 A7 1.90193 -0.00002 0.00000 -0.00007 -0.00007 1.90186 A8 2.18594 0.00003 0.00000 0.00015 0.00015 2.18608 A9 2.18781 -0.00001 0.00000 -0.00007 -0.00007 2.18774 A10 1.90193 -0.00002 0.00000 -0.00007 -0.00007 1.90186 A11 2.18781 -0.00001 0.00000 -0.00007 -0.00007 2.18774 A12 2.18594 0.00003 0.00000 0.00015 0.00015 2.18608 A13 1.86033 0.00004 0.00000 0.00040 0.00040 1.86073 A14 1.69160 0.00000 0.00000 -0.00017 -0.00017 1.69143 A15 2.18064 -0.00002 0.00000 -0.00004 -0.00004 2.18060 A16 1.59320 -0.00001 0.00000 -0.00032 -0.00032 1.59288 A17 2.15484 -0.00002 0.00000 -0.00014 -0.00014 2.15470 A18 1.79625 0.00001 0.00000 -0.00001 -0.00001 1.79624 A19 1.74844 -0.00003 0.00000 -0.00017 -0.00017 1.74827 A20 1.87944 -0.00001 0.00000 -0.00013 -0.00013 1.87931 A21 2.03885 0.00003 0.00000 0.00025 0.00025 2.03911 A22 1.87944 -0.00001 0.00000 -0.00013 -0.00013 1.87931 A23 2.03885 0.00003 0.00000 0.00025 0.00025 2.03911 A24 1.86853 -0.00001 0.00000 -0.00011 -0.00011 1.86841 A25 1.77602 0.00000 0.00000 -0.00006 -0.00006 1.77597 A26 1.74435 -0.00001 0.00000 -0.00014 -0.00014 1.74421 A27 1.65417 0.00001 0.00000 0.00002 0.00002 1.65418 A28 1.87345 0.00000 0.00000 -0.00001 -0.00001 1.87344 A29 2.21254 0.00000 0.00000 -0.00001 -0.00001 2.21252 A30 2.07853 0.00000 0.00000 0.00011 0.00011 2.07864 A31 1.77602 0.00000 0.00000 -0.00006 -0.00006 1.77597 A32 1.65417 0.00001 0.00000 0.00002 0.00002 1.65418 A33 1.74435 -0.00001 0.00000 -0.00014 -0.00014 1.74421 A34 2.21254 0.00000 0.00000 -0.00001 -0.00001 2.21252 A35 1.87345 0.00000 0.00000 -0.00001 -0.00001 1.87344 A36 2.07853 0.00000 0.00000 0.00011 0.00011 2.07864 A37 1.88358 0.00000 0.00000 0.00005 0.00005 1.88363 A38 2.27834 -0.00001 0.00000 -0.00005 -0.00005 2.27829 A39 2.12121 0.00001 0.00000 0.00000 0.00000 2.12121 A40 1.90162 0.00000 0.00000 -0.00006 -0.00006 1.90156 A41 1.88358 0.00000 0.00000 0.00005 0.00005 1.88363 A42 2.27834 -0.00001 0.00000 -0.00005 -0.00005 2.27829 A43 2.12121 0.00001 0.00000 0.00000 0.00000 2.12121 D1 0.32153 -0.00001 0.00000 -0.00047 -0.00047 0.32106 D2 -2.94589 -0.00001 0.00000 -0.00045 -0.00045 -2.94633 D3 -1.30900 0.00000 0.00000 -0.00014 -0.00014 -1.30915 D4 1.70676 0.00000 0.00000 -0.00012 -0.00012 1.70664 D5 3.03563 0.00000 0.00000 0.00003 0.00003 3.03565 D6 -0.23179 0.00000 0.00000 0.00005 0.00005 -0.23174 D7 -0.48454 0.00002 0.00000 0.00078 0.00078 -0.48375 D8 1.47733 0.00000 0.00000 0.00052 0.00052 1.47785 D9 -2.70431 0.00000 0.00000 0.00044 0.00044 -2.70387 D10 1.21910 0.00002 0.00000 0.00054 0.00054 1.21963 D11 -3.10223 0.00000 0.00000 0.00028 0.00028 -3.10195 D12 -1.00067 0.00000 0.00000 0.00019 0.00019 -1.00048 D13 3.07665 0.00002 0.00000 0.00027 0.00027 3.07692 D14 -1.24467 -0.00001 0.00000 0.00001 0.00001 -1.24467 D15 0.85688 -0.00001 0.00000 -0.00007 -0.00007 0.85680 D16 1.20275 0.00002 0.00000 0.00013 0.00013 1.20288 D17 -1.05082 0.00002 0.00000 0.00015 0.00015 -1.05066 D18 3.12640 0.00001 0.00000 0.00007 0.00007 3.12647 D19 -0.66268 -0.00002 0.00000 -0.00023 -0.00023 -0.66290 D20 -2.91625 -0.00002 0.00000 -0.00020 -0.00020 -2.91645 D21 1.26097 -0.00003 0.00000 -0.00029 -0.00029 1.26068 D22 -2.84119 0.00000 0.00000 0.00001 0.00001 -2.84118 D23 1.18842 0.00000 0.00000 0.00004 0.00004 1.18846 D24 -0.91754 0.00000 0.00000 -0.00005 -0.00005 -0.91759 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.01560 0.00001 0.00000 0.00004 0.00004 3.01564 D27 -3.01560 -0.00001 0.00000 -0.00004 -0.00004 -3.01564 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.32153 0.00001 0.00000 0.00047 0.00047 -0.32106 D30 1.30900 0.00000 0.00000 0.00014 0.00014 1.30915 D31 -3.03563 0.00000 0.00000 -0.00003 -0.00003 -3.03565 D32 2.94589 0.00001 0.00000 0.00045 0.00045 2.94633 D33 -1.70676 0.00000 0.00000 0.00012 0.00012 -1.70664 D34 0.23179 0.00000 0.00000 -0.00005 -0.00005 0.23174 D35 0.48454 -0.00002 0.00000 -0.00078 -0.00078 0.48375 D36 -1.47733 0.00000 0.00000 -0.00052 -0.00052 -1.47785 D37 2.70431 0.00000 0.00000 -0.00044 -0.00044 2.70387 D38 -1.21910 -0.00002 0.00000 -0.00054 -0.00054 -1.21963 D39 3.10223 0.00000 0.00000 -0.00028 -0.00028 3.10195 D40 1.00067 0.00000 0.00000 -0.00019 -0.00019 1.00048 D41 -3.07665 -0.00002 0.00000 -0.00027 -0.00027 -3.07692 D42 1.24467 0.00001 0.00000 -0.00001 -0.00001 1.24467 D43 -0.85688 0.00001 0.00000 0.00007 0.00007 -0.85680 D44 -1.20275 -0.00002 0.00000 -0.00013 -0.00013 -1.20288 D45 -3.12640 -0.00001 0.00000 -0.00007 -0.00007 -3.12647 D46 1.05082 -0.00002 0.00000 -0.00015 -0.00015 1.05066 D47 0.66268 0.00002 0.00000 0.00023 0.00023 0.66290 D48 -1.26097 0.00003 0.00000 0.00029 0.00029 -1.26068 D49 2.91625 0.00002 0.00000 0.00020 0.00020 2.91645 D50 2.84119 0.00000 0.00000 -0.00001 -0.00001 2.84118 D51 0.91754 0.00000 0.00000 0.00005 0.00005 0.91759 D52 -1.18842 0.00000 0.00000 -0.00004 -0.00004 -1.18846 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.83561 0.00001 0.00000 -0.00003 -0.00003 1.83558 D55 -1.82325 0.00001 0.00000 0.00017 0.00017 -1.82307 D56 1.82325 -0.00001 0.00000 -0.00017 -0.00017 1.82307 D57 -2.62432 0.00000 0.00000 -0.00021 -0.00021 -2.62453 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.83561 -0.00001 0.00000 0.00003 0.00003 -1.83558 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.62432 0.00000 0.00000 0.00021 0.00021 2.62453 D62 1.76953 0.00000 0.00000 -0.00004 -0.00004 1.76949 D63 -1.35995 -0.00001 0.00000 -0.00026 -0.00026 -1.36020 D64 -0.07621 0.00001 0.00000 0.00008 0.00008 -0.07613 D65 3.07750 -0.00001 0.00000 -0.00014 -0.00014 3.07736 D66 -2.74732 0.00001 0.00000 -0.00007 -0.00007 -2.74739 D67 0.40639 -0.00001 0.00000 -0.00029 -0.00029 0.40610 D68 -1.76953 0.00000 0.00000 0.00004 0.00004 -1.76949 D69 1.35995 0.00001 0.00000 0.00026 0.00026 1.36020 D70 0.07621 -0.00001 0.00000 -0.00008 -0.00008 0.07613 D71 -3.07750 0.00001 0.00000 0.00014 0.00014 -3.07736 D72 2.74732 -0.00001 0.00000 0.00007 0.00007 2.74739 D73 -0.40639 0.00001 0.00000 0.00029 0.00029 -0.40610 D74 -0.12541 0.00001 0.00000 0.00014 0.00014 -0.12527 D75 3.02699 0.00000 0.00000 -0.00006 -0.00006 3.02693 D76 0.12541 -0.00001 0.00000 -0.00014 -0.00014 0.12527 D77 -3.02699 0.00000 0.00000 0.00006 0.00006 -3.02693 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.232612D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,9) 2.2428 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0846 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4013 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0849 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0001 ! ! R8 R(3,18) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R10 R(4,8) 2.2428 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0846 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1025 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3998 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4813 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0802 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0802 -DE/DX = 0.0 ! ! R18 R(9,11) 1.4813 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4024 -DE/DX = 0.0 ! ! R20 R(11,15) 1.2013 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4024 -DE/DX = 0.0 ! ! R22 R(13,14) 1.2013 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5888 -DE/DX = 0.0 ! ! A2 A(2,1,9) 96.9214 -DE/DX = 0.0 ! ! A3 A(2,1,20) 124.9415 -DE/DX = 0.0 ! ! A4 A(5,1,9) 91.2835 -DE/DX = 0.0 ! ! A5 A(5,1,20) 123.463 -DE/DX = 0.0 ! ! A6 A(9,1,20) 102.9175 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9727 -DE/DX = 0.0 ! ! A8 A(1,2,19) 125.2449 -DE/DX = 0.0 ! ! A9 A(3,2,19) 125.3524 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9727 -DE/DX = 0.0 ! ! A11 A(2,3,18) 125.3524 -DE/DX = 0.0 ! ! A12 A(4,3,18) 125.2449 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.5888 -DE/DX = 0.0 ! ! A14 A(3,4,8) 96.9214 -DE/DX = 0.0 ! ! A15 A(3,4,17) 124.9415 -DE/DX = 0.0 ! ! A16 A(5,4,8) 91.2835 -DE/DX = 0.0 ! ! A17 A(5,4,17) 123.463 -DE/DX = 0.0 ! ! A18 A(8,4,17) 102.9175 -DE/DX = 0.0 ! ! A19 A(1,5,4) 100.1785 -DE/DX = 0.0 ! ! A20 A(1,5,6) 107.684 -DE/DX = 0.0 ! ! A21 A(1,5,7) 116.8177 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.684 -DE/DX = 0.0 ! ! A23 A(4,5,7) 116.8177 -DE/DX = 0.0 ! ! A24 A(6,5,7) 107.0587 -DE/DX = 0.0 ! ! A25 A(4,8,9) 101.7586 -DE/DX = 0.0 ! ! A26 A(4,8,13) 99.9438 -DE/DX = 0.0 ! ! A27 A(4,8,16) 94.7769 -DE/DX = 0.0 ! ! A28 A(9,8,13) 107.3407 -DE/DX = 0.0 ! ! A29 A(9,8,16) 126.769 -DE/DX = 0.0 ! ! A30 A(13,8,16) 119.0911 -DE/DX = 0.0 ! ! A31 A(1,9,8) 101.7586 -DE/DX = 0.0 ! ! A32 A(1,9,10) 94.7769 -DE/DX = 0.0 ! ! A33 A(1,9,11) 99.9438 -DE/DX = 0.0 ! ! A34 A(8,9,10) 126.769 -DE/DX = 0.0 ! ! A35 A(8,9,11) 107.3407 -DE/DX = 0.0 ! ! A36 A(10,9,11) 119.0911 -DE/DX = 0.0 ! ! A37 A(9,11,12) 107.921 -DE/DX = 0.0 ! ! A38 A(9,11,15) 130.5392 -DE/DX = 0.0 ! ! A39 A(12,11,15) 121.5362 -DE/DX = 0.0 ! ! A40 A(11,12,13) 108.955 -DE/DX = 0.0 ! ! A41 A(8,13,12) 107.921 -DE/DX = 0.0 ! ! A42 A(8,13,14) 130.5392 -DE/DX = 0.0 ! ! A43 A(12,13,14) 121.5362 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 18.4225 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) -168.7868 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -75.0004 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) 97.7903 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 173.9286 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -13.2807 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -27.762 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 84.6445 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -154.9454 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 69.849 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) -177.7445 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -57.3344 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) 176.2789 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -71.3146 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 49.0955 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 68.9125 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) -60.2075 -DE/DX = 0.0 ! ! D18 D(2,1,9,11) 179.1296 -DE/DX = 0.0 ! ! D19 D(5,1,9,8) -37.9687 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) -167.0887 -DE/DX = 0.0 ! ! D21 D(5,1,9,11) 72.2484 -DE/DX = 0.0 ! ! D22 D(20,1,9,8) -162.7884 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) 68.0915 -DE/DX = 0.0 ! ! D24 D(20,1,9,11) -52.5714 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 172.781 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -172.781 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -18.4225 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 75.0004 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -173.9286 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 168.7868 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -97.7903 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 13.2807 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 27.762 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -84.6445 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 154.9454 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -69.849 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) 177.7445 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 57.3344 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) -176.2789 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 71.3146 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -49.0955 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) -68.9125 -DE/DX = 0.0 ! ! D45 D(3,4,8,13) -179.1296 -DE/DX = 0.0 ! ! D46 D(3,4,8,16) 60.2075 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) 37.9687 -DE/DX = 0.0 ! ! D48 D(5,4,8,13) -72.2484 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) 167.0887 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) 162.7884 -DE/DX = 0.0 ! ! D51 D(17,4,8,13) 52.5714 -DE/DX = 0.0 ! ! D52 D(17,4,8,16) -68.0915 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) 105.1729 -DE/DX = 0.0 ! ! D55 D(4,8,9,11) -104.4644 -DE/DX = 0.0 ! ! D56 D(13,8,9,1) 104.4644 -DE/DX = 0.0 ! ! D57 D(13,8,9,10) -150.3627 -DE/DX = 0.0 ! ! D58 D(13,8,9,11) 0.0 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) -105.1729 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) 0.0 -DE/DX = 0.0 ! ! D61 D(16,8,9,11) 150.3627 -DE/DX = 0.0 ! ! D62 D(4,8,13,12) 101.3865 -DE/DX = 0.0 ! ! D63 D(4,8,13,14) -77.9192 -DE/DX = 0.0 ! ! D64 D(9,8,13,12) -4.3665 -DE/DX = 0.0 ! ! D65 D(9,8,13,14) 176.3278 -DE/DX = 0.0 ! ! D66 D(16,8,13,12) -157.4099 -DE/DX = 0.0 ! ! D67 D(16,8,13,14) 23.2844 -DE/DX = 0.0 ! ! D68 D(1,9,11,12) -101.3865 -DE/DX = 0.0 ! ! D69 D(1,9,11,15) 77.9192 -DE/DX = 0.0 ! ! D70 D(8,9,11,12) 4.3665 -DE/DX = 0.0 ! ! D71 D(8,9,11,15) -176.3278 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 157.4099 -DE/DX = 0.0 ! ! D73 D(10,9,11,15) -23.2844 -DE/DX = 0.0 ! ! D74 D(9,11,12,13) -7.1855 -DE/DX = 0.0 ! ! D75 D(15,11,12,13) 173.4336 -DE/DX = 0.0 ! ! D76 D(11,12,13,8) 7.1855 -DE/DX = 0.0 ! ! D77 D(11,12,13,14) -173.4336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000042 -0.000825 -0.000195 2 6 0 0.000094 -0.000563 1.403281 3 6 0 1.325319 -0.000563 1.858743 4 6 0 2.188223 -0.000825 0.751882 5 6 0 1.371347 -0.457816 -0.430869 6 1 0 1.371846 -1.560312 -0.432321 7 1 0 1.709837 -0.136667 -1.415750 8 6 0 1.900080 2.149710 0.184032 9 6 0 0.576311 2.149710 -0.270929 10 1 0 -0.286191 2.540163 0.249204 11 6 0 0.617801 2.219158 -1.750006 12 8 0 1.961291 2.157398 -2.147388 13 6 0 2.776630 2.219158 -1.008046 14 8 0 3.972050 2.300831 -1.094538 15 8 0 -0.271874 2.300831 -2.553117 16 1 0 2.260594 2.540163 1.124499 17 1 0 3.267419 -0.094922 0.805567 18 1 0 1.633650 0.110803 2.892930 19 1 0 -0.878866 0.110803 2.029413 20 1 0 -0.884225 -0.094922 -0.621297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403476 0.000000 3 C 2.283031 1.401309 0.000000 4 C 2.313898 2.283031 1.403476 0.000000 5 C 1.508320 2.335278 2.335278 1.508320 0.000000 6 H 2.121511 2.771995 2.771995 2.121511 1.102497 7 H 2.223946 3.299800 3.299800 2.223946 1.089818 8 C 2.875622 3.117722 2.785441 2.242829 2.730725 9 C 2.242829 2.785441 3.117722 2.875622 2.730725 10 H 2.569183 2.805199 3.412165 3.582183 3.492537 11 C 2.893422 3.905373 4.295440 3.695131 3.078010 12 O 3.621490 4.594598 4.594598 3.621490 3.183365 13 C 3.695131 4.295440 3.905373 2.893422 3.078010 14 O 4.719398 5.226083 4.585135 3.448032 3.848928 15 O 3.448032 4.585135 5.226083 4.719398 3.848928 16 H 3.582183 3.412165 2.805199 2.569183 3.492537 17 H 3.366662 3.322888 2.211298 1.084620 2.292500 18 H 3.324392 2.213585 1.084902 2.214520 3.382273 19 H 2.214520 1.084902 2.213585 3.324392 3.382273 20 H 1.084620 2.211298 3.322888 3.366662 2.292500 6 7 8 9 10 6 H 0.000000 7 H 1.762991 0.000000 8 C 3.797788 2.796966 0.000000 9 C 3.797788 2.796966 1.399768 0.000000 10 H 4.475205 3.731169 2.221819 1.080233 0.000000 11 C 4.072994 2.618050 2.321543 1.481287 2.217450 12 O 4.136456 2.421003 2.332236 2.332236 3.307769 13 C 4.072994 2.618050 1.481287 2.321543 3.326348 14 O 4.701917 3.340985 2.439393 3.497457 4.471637 15 O 4.701917 3.340985 3.497457 2.439393 2.812559 16 H 4.475205 3.731169 1.080233 2.221819 2.693001 17 H 2.696838 2.713311 2.700796 3.665962 4.458852 18 H 3.730745 4.316453 3.400920 3.909618 4.071470 19 H 3.730745 4.316453 3.909618 3.400920 3.069560 20 H 2.696838 2.713311 3.665962 2.700796 2.838854 11 12 13 14 15 11 C 0.000000 12 O 1.402388 0.000000 13 C 2.282771 1.402388 0.000000 14 O 3.418668 2.274251 1.201324 0.000000 15 O 1.201324 2.274251 3.418668 4.487576 0.000000 16 H 3.326348 3.307769 2.217450 2.812559 4.471637 17 H 4.348149 3.936859 2.980777 3.137919 5.435714 18 H 5.199419 5.449835 4.579211 5.115099 6.171440 19 H 4.579211 5.449835 5.199419 6.171440 5.115099 20 H 2.980777 3.936859 4.348149 5.435714 3.137919 16 17 18 19 20 16 H 0.000000 17 H 2.838854 0.000000 18 H 3.069560 2.658686 0.000000 19 H 4.071470 4.328025 2.656765 0.000000 20 H 4.458852 4.389999 4.328025 2.658686 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445577 1.445233 1.156949 2 6 0 -0.378865 2.485345 0.700654 3 6 0 -0.378865 2.485345 -0.700654 4 6 0 0.445577 1.445233 -1.156949 5 6 0 1.333513 1.060435 0.000000 6 1 0 2.198596 1.743906 0.000000 7 1 0 1.728544 0.044733 0.000000 8 6 0 -0.964661 -0.237800 -0.699884 9 6 0 -0.964661 -0.237800 0.699884 10 1 0 -1.750265 0.124988 1.346501 11 6 0 -0.142054 -1.387847 1.141386 12 8 0 0.410917 -1.986305 0.000000 13 6 0 -0.142054 -1.387847 -1.141386 14 8 0 0.086022 -1.807216 -2.243788 15 8 0 0.086022 -1.807216 2.243788 16 1 0 -1.750265 0.124988 -1.346501 17 1 0 0.705635 1.268533 -2.194999 18 1 0 -1.011298 3.104215 -1.328382 19 1 0 -1.011298 3.104215 1.328382 20 1 0 0.705635 1.268533 2.194999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4981663 0.9634747 0.7048315 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20353 -19.15080 -19.15080 -10.32743 -10.32741 Alpha occ. eigenvalues -- -10.23407 -10.23406 -10.22569 -10.22514 -10.21763 Alpha occ. eigenvalues -- -10.21757 -10.21704 -1.12401 -1.06128 -1.02227 Alpha occ. eigenvalues -- -0.89739 -0.81781 -0.73802 -0.73515 -0.68392 Alpha occ. eigenvalues -- -0.61545 -0.58972 -0.56915 -0.55848 -0.54588 Alpha occ. eigenvalues -- -0.50741 -0.48792 -0.46083 -0.44773 -0.43939 Alpha occ. eigenvalues -- -0.42872 -0.41746 -0.40767 -0.40394 -0.40021 Alpha occ. eigenvalues -- -0.39054 -0.38430 -0.35017 -0.31744 -0.29917 Alpha occ. eigenvalues -- -0.27605 -0.26658 -0.26068 Alpha virt. eigenvalues -- -0.07529 -0.04679 0.02752 0.04849 0.08535 Alpha virt. eigenvalues -- 0.09149 0.11430 0.12099 0.13719 0.14429 Alpha virt. eigenvalues -- 0.14719 0.14965 0.16686 0.19209 0.19311 Alpha virt. eigenvalues -- 0.20052 0.20967 0.24698 0.27763 0.28427 Alpha virt. eigenvalues -- 0.32348 0.34610 0.36861 0.40181 0.41842 Alpha virt. eigenvalues -- 0.46825 0.49373 0.50027 0.51752 0.52808 Alpha virt. eigenvalues -- 0.54645 0.56367 0.56849 0.57171 0.59056 Alpha virt. eigenvalues -- 0.59063 0.59825 0.63203 0.64543 0.64674 Alpha virt. eigenvalues -- 0.66449 0.68163 0.72237 0.72724 0.76970 Alpha virt. eigenvalues -- 0.77762 0.79626 0.80633 0.81491 0.81935 Alpha virt. eigenvalues -- 0.82098 0.82334 0.84152 0.84662 0.88096 Alpha virt. eigenvalues -- 0.88500 0.89623 0.91444 0.96523 0.97664 Alpha virt. eigenvalues -- 0.97946 1.00784 1.02842 1.05962 1.06002 Alpha virt. eigenvalues -- 1.06641 1.08977 1.13167 1.14275 1.16549 Alpha virt. eigenvalues -- 1.18913 1.21734 1.26444 1.31577 1.33842 Alpha virt. eigenvalues -- 1.36039 1.38444 1.39731 1.40333 1.42180 Alpha virt. eigenvalues -- 1.45220 1.48942 1.50317 1.52022 1.54291 Alpha virt. eigenvalues -- 1.60778 1.62687 1.70390 1.74313 1.75983 Alpha virt. eigenvalues -- 1.76724 1.78442 1.78890 1.80499 1.81704 Alpha virt. eigenvalues -- 1.83784 1.87080 1.87632 1.88499 1.92305 Alpha virt. eigenvalues -- 1.94640 1.96659 1.97625 2.00605 2.03864 Alpha virt. eigenvalues -- 2.06902 2.07328 2.09850 2.10331 2.15185 Alpha virt. eigenvalues -- 2.15592 2.16809 2.24341 2.25132 2.26806 Alpha virt. eigenvalues -- 2.28055 2.34747 2.35226 2.39216 2.39959 Alpha virt. eigenvalues -- 2.42613 2.45693 2.49337 2.56874 2.60438 Alpha virt. eigenvalues -- 2.62352 2.63649 2.64359 2.66138 2.67915 Alpha virt. eigenvalues -- 2.68824 2.74249 2.76032 2.82409 2.90188 Alpha virt. eigenvalues -- 2.90980 2.94152 2.99618 3.01464 3.14386 Alpha virt. eigenvalues -- 3.22590 4.04252 4.08913 4.15115 4.20658 Alpha virt. eigenvalues -- 4.29633 4.32550 4.38474 4.49036 4.50053 Alpha virt. eigenvalues -- 4.61767 4.62325 4.86857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067323 0.519299 -0.048611 -0.075043 0.365060 -0.030141 2 C 0.519299 4.894458 0.533033 -0.048611 -0.071137 -0.002122 3 C -0.048611 0.533033 4.894458 0.519299 -0.071137 -0.002122 4 C -0.075043 -0.048611 0.519299 5.067323 0.365060 -0.030141 5 C 0.365060 -0.071137 -0.071137 0.365060 5.123711 0.355169 6 H -0.030141 -0.002122 -0.002122 -0.030141 0.355169 0.538889 7 H -0.031489 0.004857 0.004857 -0.031489 0.365848 -0.027560 8 C -0.031617 -0.024202 -0.006241 0.094311 -0.010516 0.003087 9 C 0.094311 -0.006241 -0.024202 -0.031617 -0.010516 0.003087 10 H -0.010807 -0.004144 0.000015 0.000948 0.001455 -0.000018 11 C -0.000428 0.000750 0.000423 -0.000399 -0.003025 0.000001 12 O -0.001742 -0.000004 -0.000004 -0.001742 -0.001796 0.000076 13 C -0.000399 0.000423 0.000750 -0.000428 -0.003025 0.000001 14 O 0.000060 -0.000002 0.000073 -0.001827 -0.000577 -0.000020 15 O -0.001827 0.000073 -0.000002 0.000060 -0.000577 -0.000020 16 H 0.000948 0.000015 -0.004144 -0.010807 0.001455 -0.000018 17 H 0.005266 0.006495 -0.038447 0.367844 -0.040350 -0.000258 18 H 0.005988 -0.046469 0.370026 -0.049071 0.006353 -0.000166 19 H -0.049071 0.370026 -0.046469 0.005988 0.006353 -0.000166 20 H 0.367844 -0.038447 0.006495 0.005266 -0.040350 -0.000258 7 8 9 10 11 12 1 C -0.031489 -0.031617 0.094311 -0.010807 -0.000428 -0.001742 2 C 0.004857 -0.024202 -0.006241 -0.004144 0.000750 -0.000004 3 C 0.004857 -0.006241 -0.024202 0.000015 0.000423 -0.000004 4 C -0.031489 0.094311 -0.031617 0.000948 -0.000399 -0.001742 5 C 0.365848 -0.010516 -0.010516 0.001455 -0.003025 -0.001796 6 H -0.027560 0.003087 0.003087 -0.000018 0.000001 0.000076 7 H 0.521764 -0.005866 -0.005866 0.000100 0.001271 0.010566 8 C -0.005866 5.397400 0.362499 -0.030365 -0.032931 -0.098577 9 C -0.005866 0.362499 5.397400 0.366892 0.322086 -0.098577 10 H 0.000100 -0.030365 0.366892 0.525108 -0.029182 0.002621 11 C 0.001271 -0.032931 0.322086 -0.029182 4.325230 0.203673 12 O 0.010566 -0.098577 -0.098577 0.002621 0.203673 8.379617 13 C 0.001271 0.322086 -0.032931 0.004018 -0.020766 0.203673 14 O -0.000363 -0.074051 0.003642 -0.000032 0.000281 -0.065262 15 O -0.000363 0.003642 -0.074051 0.000188 0.610750 -0.065262 16 H 0.000100 0.366892 -0.030365 -0.002485 0.004018 0.002621 17 H -0.000963 -0.014998 0.001253 -0.000045 0.000075 0.000016 18 H -0.000106 -0.000123 -0.000206 -0.000008 0.000002 0.000000 19 H -0.000106 -0.000206 -0.000123 0.000798 -0.000035 0.000000 20 H -0.000963 0.001253 -0.014998 -0.000126 0.000383 0.000016 13 14 15 16 17 18 1 C -0.000399 0.000060 -0.001827 0.000948 0.005266 0.005988 2 C 0.000423 -0.000002 0.000073 0.000015 0.006495 -0.046469 3 C 0.000750 0.000073 -0.000002 -0.004144 -0.038447 0.370026 4 C -0.000428 -0.001827 0.000060 -0.010807 0.367844 -0.049071 5 C -0.003025 -0.000577 -0.000577 0.001455 -0.040350 0.006353 6 H 0.000001 -0.000020 -0.000020 -0.000018 -0.000258 -0.000166 7 H 0.001271 -0.000363 -0.000363 0.000100 -0.000963 -0.000106 8 C 0.322086 -0.074051 0.003642 0.366892 -0.014998 -0.000123 9 C -0.032931 0.003642 -0.074051 -0.030365 0.001253 -0.000206 10 H 0.004018 -0.000032 0.000188 -0.002485 -0.000045 -0.000008 11 C -0.020766 0.000281 0.610750 0.004018 0.000075 0.000002 12 O 0.203673 -0.065262 -0.065262 0.002621 0.000016 0.000000 13 C 4.325230 0.610750 0.000281 -0.029182 0.000383 -0.000035 14 O 0.610750 7.972908 -0.000028 0.000188 0.002573 0.000000 15 O 0.000281 -0.000028 7.972908 -0.000032 0.000001 0.000000 16 H -0.029182 0.000188 -0.000032 0.525108 -0.000126 0.000798 17 H 0.000383 0.002573 0.000001 -0.000126 0.543362 -0.003385 18 H -0.000035 0.000000 0.000000 0.000798 -0.003385 0.571211 19 H 0.000002 0.000000 0.000000 -0.000008 -0.000111 -0.003119 20 H 0.000075 0.000001 0.002573 -0.000045 -0.000122 -0.000111 19 20 1 C -0.049071 0.367844 2 C 0.370026 -0.038447 3 C -0.046469 0.006495 4 C 0.005988 0.005266 5 C 0.006353 -0.040350 6 H -0.000166 -0.000258 7 H -0.000106 -0.000963 8 C -0.000206 0.001253 9 C -0.000123 -0.014998 10 H 0.000798 -0.000126 11 C -0.000035 0.000383 12 O 0.000000 0.000016 13 C 0.000002 0.000075 14 O 0.000000 0.000001 15 O 0.000000 0.002573 16 H -0.000008 -0.000045 17 H -0.000111 -0.000122 18 H -0.003119 -0.000111 19 H 0.571211 -0.003385 20 H -0.003385 0.543362 Mulliken charges: 1 1 C -0.144923 2 C -0.088051 3 C -0.088051 4 C -0.144923 5 C -0.337456 6 H 0.192698 7 H 0.194500 8 C -0.221478 9 C -0.221478 10 H 0.175069 11 C 0.617824 12 O -0.469912 13 C 0.617824 14 O -0.448311 15 O -0.448311 16 H 0.175069 17 H 0.171534 18 H 0.148420 19 H 0.148420 20 H 0.171534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026611 2 C 0.060370 3 C 0.060370 4 C 0.026611 5 C 0.049742 8 C -0.046409 9 C -0.046409 11 C 0.617824 12 O -0.469912 13 C 0.617824 14 O -0.448311 15 O -0.448311 Electronic spatial extent (au): = 1673.7866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3090 Y= 5.7572 Z= 0.0000 Tot= 5.9041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.8994 YY= -73.1921 ZZ= -75.9434 XY= 1.3038 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7789 YY= -2.5138 ZZ= -5.2651 XY= 1.3038 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8404 YYY= 7.1791 ZZZ= 0.0000 XYY= -12.1076 XXY= -2.0576 XXZ= 0.0000 XZZ= -2.8103 YZZ= 27.0618 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.5071 YYYY= -1185.5871 ZZZZ= -741.9860 XXXY= -2.5539 XXXZ= 0.0000 YYYX= -19.4071 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.0893 XXZZ= -148.2256 YYZZ= -342.9158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3337 N-N= 6.982833076206D+02 E-N=-2.733181988886D+03 KE= 5.682091825817D+02 Symmetry A' KE= 3.399854364062D+02 Symmetry A" KE= 2.282237461755D+02 B after Tr= -0.000174 0.000220 0.000507 Rot= 1.000000 0.000144 0.000000 0.000050 Ang= 0.02 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,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 C,4,B7,3,A6,2,D5,0 C,8,B8,4,A7,3,D6,0 H,9,B9,8,A8,4,D7,0 C,9,B10,8,A9,4,D8,0 O,11,B11,9,A10,8,D9,0 C,8,B12,4,A11,3,D10,0 O,13,B13,8,A12,4,D11,0 O,11,B14,9,A13,8,D12,0 H,8,B15,4,A14,3,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.40347576 B2=1.40130874 B3=1.40347576 B4=1.50832021 B5=1.10249721 B6=1.0898175 B7=2.24282886 B8=1.3997685 B9=1.08023257 B10=1.48128731 B11=1.40238789 B12=1.48128731 B13=1.2013244 B14=1.2013244 B15=1.08023257 B16=1.08462009 B17=1.08490243 B18=1.08490243 B19=1.08462009 A1=108.97270251 A2=108.97270251 A3=106.58880333 A4=107.68402155 A5=116.81767746 A6=96.92137269 A7=101.7586436 A8=126.76897696 A9=107.34067395 A10=107.9210408 A11=99.94384149 A12=130.53922452 A13=130.53922452 A14=94.77688347 A15=124.94151476 A16=125.35235261 A17=125.35235261 A18=124.94151476 D1=0. D2=18.4225349 D3=84.64452806 D4=-154.94541269 D5=75.00039161 D6=-68.91251213 D7=105.17286022 D8=-104.46442457 D9=4.3664845 D10=-179.12959957 D11=-77.91917844 D12=-176.32784172 D13=60.20750123 D14=-173.92860623 D15=172.78104018 D16=-172.78104018 D17=173.92860623 1\1\GINC-COMPUTE-0-15\FTS\RB3LYP\6-31G(d)\C9H8O3\BESSELMAN\14-Apr-2019 \0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C9H8O3 exo TS\\0,1\C,0.0000814639,-0.0010860978,-0.0005542372\C ,0.0002176316,-0.0008240311,1.402921493\C,1.3254424758,-0.0008240313,1 .8583831219\C,2.1883468322,-0.001086098,0.7515225998\C,1.3714704297,-0 .4580777601,-0.4312290288\H,1.3719691694,-1.5605739026,-0.4326801772\H ,1.709960441,-0.1369287434,-1.4161097388\C,1.9002032909,2.1494488814,0 .1836723659\C,0.5764350617,2.1494488816,-0.2712886443\H,-0.286067437,2 .5399019349,0.2488442705\C,0.6179244312,2.2188968066,-1.7503652837\O,1 .9614142606,2.157136182,-2.1477473291\C,2.7767531175,2.2188968064,-1.0 084054312\O,3.9721731046,2.3005691652,-1.094898114\O,-0.2717508295,2.3 005691657,-2.5534766459\H,2.2607175901,2.5399019346,1.1241394039\H,3.2 675429956,-0.0951836713,0.8052070233\H,1.6337736252,0.1105417143,2.892 5701716\H,-0.8787422265,0.1105417146,2.0290528844\H,-0.8841010689,-0.0 951836708,-0.6216561813\\Version=EM64L-G09RevD.01\State=1-A'\HF=-573.3 696996\RMSD=9.987e-09\RMSF=3.393e-05\Dipole=-0.6809816,-1.0029905,1.98 14045\Quadrupole=-3.4862778,3.7758311,-0.2895533,-1.1386102,-1.245828, 3.3129344\PG=CS [SG(C1H2O1),X(C8H6O2)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 22 minutes 10.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 17:11:23 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" ------------- C9H8O3 exo TS ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000421399,-0.0008246738,-0.0001945987 C,0,0.0000940279,-0.0005626072,1.4032811315 C,0,1.3253188721,-0.0005626073,1.8587427603 C,0,2.1882232285,-0.0008246741,0.7518822383 C,0,1.371346826,-0.4578163362,-0.4308693904 H,0,1.3718455656,-1.5603124787,-0.4323205387 H,0,1.7098368372,-0.1366673194,-1.4157501004 C,0,1.9000796871,2.1497103054,0.1840320044 C,0,0.576311458,2.1497103055,-0.2709290058 H,0,-0.2861910407,2.5401633589,0.249203909 C,0,0.6178008275,2.2191582306,-1.7500056452 O,0,1.9612906569,2.157397606,-2.1473876906 C,0,2.7766295137,2.2191582303,-1.0080457927 O,0,3.9720495008,2.3008305891,-1.0945384755 O,0,-0.2718744332,2.3008305897,-2.5531170074 H,0,2.2605939863,2.5401633586,1.1244990424 H,0,3.2674193918,-0.0949222473,0.8055666618 H,0,1.6336500215,0.1108031382,2.8929298101 H,0,-0.8788658303,0.1108031385,2.0294125229 H,0,-0.8842246726,-0.0949222468,-0.6212965428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5083 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.2428 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0846 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4013 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4035 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5083 calculate D2E/DX2 analytically ! ! R10 R(4,8) 2.2428 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0846 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1025 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0898 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3998 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.4813 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.4813 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4024 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.2013 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4024 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.2013 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.5888 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 96.9214 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 124.9415 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 91.2835 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 123.463 calculate D2E/DX2 analytically ! ! A6 A(9,1,20) 102.9175 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.9727 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 125.2449 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 125.3524 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.9727 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 125.3524 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 125.2449 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.5888 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 96.9214 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 124.9415 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 91.2835 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 123.463 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 102.9175 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 100.1785 calculate D2E/DX2 analytically ! ! A20 A(1,5,6) 107.684 calculate D2E/DX2 analytically ! ! A21 A(1,5,7) 116.8177 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 107.684 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 116.8177 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 107.0587 calculate D2E/DX2 analytically ! ! A25 A(4,8,9) 101.7586 calculate D2E/DX2 analytically ! ! A26 A(4,8,13) 99.9438 calculate D2E/DX2 analytically ! ! A27 A(4,8,16) 94.7769 calculate D2E/DX2 analytically ! ! A28 A(9,8,13) 107.3407 calculate D2E/DX2 analytically ! ! A29 A(9,8,16) 126.769 calculate D2E/DX2 analytically ! ! A30 A(13,8,16) 119.0911 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 101.7586 calculate D2E/DX2 analytically ! ! A32 A(1,9,10) 94.7769 calculate D2E/DX2 analytically ! ! A33 A(1,9,11) 99.9438 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 126.769 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 107.3407 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 119.0911 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 107.921 calculate D2E/DX2 analytically ! ! A38 A(9,11,15) 130.5392 calculate D2E/DX2 analytically ! ! A39 A(12,11,15) 121.5362 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 108.955 calculate D2E/DX2 analytically ! ! A41 A(8,13,12) 107.921 calculate D2E/DX2 analytically ! ! A42 A(8,13,14) 130.5392 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 121.5362 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 18.4225 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,19) -168.7868 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -75.0004 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,19) 97.7903 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 173.9286 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -13.2807 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -27.762 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 84.6445 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) -154.9454 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) 69.849 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,6) -177.7445 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,7) -57.3344 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) 176.2789 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) -71.3146 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) 49.0955 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) 68.9125 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,10) -60.2075 calculate D2E/DX2 analytically ! ! D18 D(2,1,9,11) 179.1296 calculate D2E/DX2 analytically ! ! D19 D(5,1,9,8) -37.9687 calculate D2E/DX2 analytically ! ! D20 D(5,1,9,10) -167.0887 calculate D2E/DX2 analytically ! ! D21 D(5,1,9,11) 72.2484 calculate D2E/DX2 analytically ! ! D22 D(20,1,9,8) -162.7884 calculate D2E/DX2 analytically ! ! D23 D(20,1,9,10) 68.0915 calculate D2E/DX2 analytically ! ! D24 D(20,1,9,11) -52.5714 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) 172.781 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,4) -172.781 calculate D2E/DX2 analytically ! ! D28 D(19,2,3,18) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -18.4225 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 75.0004 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -173.9286 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) 168.7868 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) -97.7903 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,17) 13.2807 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) 27.762 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -84.6445 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,7) 154.9454 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,1) -69.849 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) 177.7445 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,7) 57.3344 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,1) -176.2789 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,6) 71.3146 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,7) -49.0955 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,9) -68.9125 calculate D2E/DX2 analytically ! ! D45 D(3,4,8,13) -179.1296 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,16) 60.2075 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,9) 37.9687 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,13) -72.2484 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,16) 167.0887 calculate D2E/DX2 analytically ! ! D50 D(17,4,8,9) 162.7884 calculate D2E/DX2 analytically ! ! D51 D(17,4,8,13) 52.5714 calculate D2E/DX2 analytically ! ! D52 D(17,4,8,16) -68.0915 calculate D2E/DX2 analytically ! ! D53 D(4,8,9,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,8,9,10) 105.1729 calculate D2E/DX2 analytically ! ! D55 D(4,8,9,11) -104.4644 calculate D2E/DX2 analytically ! ! D56 D(13,8,9,1) 104.4644 calculate D2E/DX2 analytically ! ! D57 D(13,8,9,10) -150.3627 calculate D2E/DX2 analytically ! ! D58 D(13,8,9,11) 0.0 calculate D2E/DX2 analytically ! ! D59 D(16,8,9,1) -105.1729 calculate D2E/DX2 analytically ! ! D60 D(16,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D61 D(16,8,9,11) 150.3627 calculate D2E/DX2 analytically ! ! D62 D(4,8,13,12) 101.3865 calculate D2E/DX2 analytically ! ! D63 D(4,8,13,14) -77.9192 calculate D2E/DX2 analytically ! ! D64 D(9,8,13,12) -4.3665 calculate D2E/DX2 analytically ! ! D65 D(9,8,13,14) 176.3278 calculate D2E/DX2 analytically ! ! D66 D(16,8,13,12) -157.4099 calculate D2E/DX2 analytically ! ! D67 D(16,8,13,14) 23.2844 calculate D2E/DX2 analytically ! ! D68 D(1,9,11,12) -101.3865 calculate D2E/DX2 analytically ! ! D69 D(1,9,11,15) 77.9192 calculate D2E/DX2 analytically ! ! D70 D(8,9,11,12) 4.3665 calculate D2E/DX2 analytically ! ! D71 D(8,9,11,15) -176.3278 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) 157.4099 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,15) -23.2844 calculate D2E/DX2 analytically ! ! D74 D(9,11,12,13) -7.1855 calculate D2E/DX2 analytically ! ! D75 D(15,11,12,13) 173.4336 calculate D2E/DX2 analytically ! ! D76 D(11,12,13,8) 7.1855 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,14) -173.4336 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000042 -0.000825 -0.000195 2 6 0 0.000094 -0.000563 1.403281 3 6 0 1.325319 -0.000563 1.858743 4 6 0 2.188223 -0.000825 0.751882 5 6 0 1.371347 -0.457816 -0.430869 6 1 0 1.371846 -1.560312 -0.432321 7 1 0 1.709837 -0.136667 -1.415750 8 6 0 1.900080 2.149710 0.184032 9 6 0 0.576311 2.149710 -0.270929 10 1 0 -0.286191 2.540163 0.249204 11 6 0 0.617801 2.219158 -1.750006 12 8 0 1.961291 2.157398 -2.147388 13 6 0 2.776630 2.219158 -1.008046 14 8 0 3.972050 2.300831 -1.094538 15 8 0 -0.271874 2.300831 -2.553117 16 1 0 2.260594 2.540163 1.124499 17 1 0 3.267419 -0.094922 0.805567 18 1 0 1.633650 0.110803 2.892930 19 1 0 -0.878866 0.110803 2.029413 20 1 0 -0.884225 -0.094922 -0.621297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403476 0.000000 3 C 2.283031 1.401309 0.000000 4 C 2.313898 2.283031 1.403476 0.000000 5 C 1.508320 2.335278 2.335278 1.508320 0.000000 6 H 2.121511 2.771995 2.771995 2.121511 1.102497 7 H 2.223946 3.299800 3.299800 2.223946 1.089818 8 C 2.875622 3.117722 2.785441 2.242829 2.730725 9 C 2.242829 2.785441 3.117722 2.875622 2.730725 10 H 2.569183 2.805199 3.412165 3.582183 3.492537 11 C 2.893422 3.905373 4.295440 3.695131 3.078010 12 O 3.621490 4.594598 4.594598 3.621490 3.183365 13 C 3.695131 4.295440 3.905373 2.893422 3.078010 14 O 4.719398 5.226083 4.585135 3.448032 3.848928 15 O 3.448032 4.585135 5.226083 4.719398 3.848928 16 H 3.582183 3.412165 2.805199 2.569183 3.492537 17 H 3.366662 3.322888 2.211298 1.084620 2.292500 18 H 3.324392 2.213585 1.084902 2.214520 3.382273 19 H 2.214520 1.084902 2.213585 3.324392 3.382273 20 H 1.084620 2.211298 3.322888 3.366662 2.292500 6 7 8 9 10 6 H 0.000000 7 H 1.762991 0.000000 8 C 3.797788 2.796966 0.000000 9 C 3.797788 2.796966 1.399768 0.000000 10 H 4.475205 3.731169 2.221819 1.080233 0.000000 11 C 4.072994 2.618050 2.321543 1.481287 2.217450 12 O 4.136456 2.421003 2.332236 2.332236 3.307769 13 C 4.072994 2.618050 1.481287 2.321543 3.326348 14 O 4.701917 3.340985 2.439393 3.497457 4.471637 15 O 4.701917 3.340985 3.497457 2.439393 2.812559 16 H 4.475205 3.731169 1.080233 2.221819 2.693001 17 H 2.696838 2.713311 2.700796 3.665962 4.458852 18 H 3.730745 4.316453 3.400920 3.909618 4.071470 19 H 3.730745 4.316453 3.909618 3.400920 3.069560 20 H 2.696838 2.713311 3.665962 2.700796 2.838854 11 12 13 14 15 11 C 0.000000 12 O 1.402388 0.000000 13 C 2.282771 1.402388 0.000000 14 O 3.418668 2.274251 1.201324 0.000000 15 O 1.201324 2.274251 3.418668 4.487576 0.000000 16 H 3.326348 3.307769 2.217450 2.812559 4.471637 17 H 4.348149 3.936859 2.980777 3.137919 5.435714 18 H 5.199419 5.449835 4.579211 5.115099 6.171440 19 H 4.579211 5.449835 5.199419 6.171440 5.115099 20 H 2.980777 3.936859 4.348149 5.435714 3.137919 16 17 18 19 20 16 H 0.000000 17 H 2.838854 0.000000 18 H 3.069560 2.658686 0.000000 19 H 4.071470 4.328025 2.656765 0.000000 20 H 4.458852 4.389999 4.328025 2.658686 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445577 1.445233 1.156949 2 6 0 -0.378865 2.485345 0.700654 3 6 0 -0.378865 2.485345 -0.700654 4 6 0 0.445577 1.445233 -1.156949 5 6 0 1.333513 1.060435 0.000000 6 1 0 2.198596 1.743906 0.000000 7 1 0 1.728544 0.044733 0.000000 8 6 0 -0.964661 -0.237800 -0.699884 9 6 0 -0.964661 -0.237800 0.699884 10 1 0 -1.750265 0.124988 1.346501 11 6 0 -0.142054 -1.387847 1.141386 12 8 0 0.410917 -1.986305 0.000000 13 6 0 -0.142054 -1.387847 -1.141386 14 8 0 0.086022 -1.807216 -2.243788 15 8 0 0.086022 -1.807216 2.243788 16 1 0 -1.750265 0.124988 -1.346501 17 1 0 0.705635 1.268533 -2.194999 18 1 0 -1.011298 3.104215 -1.328382 19 1 0 -1.011298 3.104215 1.328382 20 1 0 0.705635 1.268533 2.194999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4981663 0.9634747 0.7048315 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 698.2833076206 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.48D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367651/Gau-16618.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") 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) = -573.369699594 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 196 NOA= 43 NOB= 43 NVA= 153 NVB= 153 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.69D-14 2.56D-09 XBig12= 1.84D+02 9.14D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.69D-14 2.56D-09 XBig12= 3.94D+01 1.45D+00. 39 vectors produced by pass 2 Test12= 1.69D-14 2.56D-09 XBig12= 1.23D+00 1.71D-01. 39 vectors produced by pass 3 Test12= 1.69D-14 2.56D-09 XBig12= 1.30D-02 2.81D-02. 39 vectors produced by pass 4 Test12= 1.69D-14 2.56D-09 XBig12= 6.84D-05 1.20D-03. 39 vectors produced by pass 5 Test12= 1.69D-14 2.56D-09 XBig12= 1.61D-07 4.67D-05. 21 vectors produced by pass 6 Test12= 1.69D-14 2.56D-09 XBig12= 2.91D-10 1.86D-06. 3 vectors produced by pass 7 Test12= 1.69D-14 2.56D-09 XBig12= 5.54D-13 9.50D-08. 1 vectors produced by pass 8 Test12= 1.69D-14 2.56D-09 XBig12= 1.12D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 259 with 39 vectors. Isotropic polarizability for W= 0.000000 100.51 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20353 -19.15080 -19.15080 -10.32743 -10.32741 Alpha occ. eigenvalues -- -10.23407 -10.23406 -10.22569 -10.22514 -10.21763 Alpha occ. eigenvalues -- -10.21757 -10.21704 -1.12401 -1.06128 -1.02227 Alpha occ. eigenvalues -- -0.89739 -0.81781 -0.73802 -0.73515 -0.68392 Alpha occ. eigenvalues -- -0.61545 -0.58972 -0.56915 -0.55848 -0.54588 Alpha occ. eigenvalues -- -0.50741 -0.48792 -0.46083 -0.44773 -0.43939 Alpha occ. eigenvalues -- -0.42872 -0.41746 -0.40767 -0.40394 -0.40021 Alpha occ. eigenvalues -- -0.39054 -0.38430 -0.35017 -0.31744 -0.29917 Alpha occ. eigenvalues -- -0.27605 -0.26658 -0.26068 Alpha virt. eigenvalues -- -0.07529 -0.04679 0.02752 0.04849 0.08535 Alpha virt. eigenvalues -- 0.09149 0.11430 0.12099 0.13719 0.14429 Alpha virt. eigenvalues -- 0.14719 0.14965 0.16686 0.19209 0.19311 Alpha virt. eigenvalues -- 0.20052 0.20967 0.24698 0.27763 0.28427 Alpha virt. eigenvalues -- 0.32348 0.34610 0.36861 0.40181 0.41842 Alpha virt. eigenvalues -- 0.46825 0.49373 0.50027 0.51752 0.52808 Alpha virt. eigenvalues -- 0.54645 0.56367 0.56849 0.57171 0.59056 Alpha virt. eigenvalues -- 0.59063 0.59825 0.63203 0.64543 0.64674 Alpha virt. eigenvalues -- 0.66449 0.68163 0.72237 0.72724 0.76970 Alpha virt. eigenvalues -- 0.77762 0.79626 0.80633 0.81491 0.81935 Alpha virt. eigenvalues -- 0.82098 0.82334 0.84152 0.84662 0.88096 Alpha virt. eigenvalues -- 0.88500 0.89623 0.91444 0.96523 0.97664 Alpha virt. eigenvalues -- 0.97946 1.00784 1.02842 1.05962 1.06002 Alpha virt. eigenvalues -- 1.06641 1.08977 1.13167 1.14275 1.16549 Alpha virt. eigenvalues -- 1.18913 1.21734 1.26444 1.31577 1.33842 Alpha virt. eigenvalues -- 1.36039 1.38444 1.39731 1.40333 1.42180 Alpha virt. eigenvalues -- 1.45220 1.48942 1.50317 1.52022 1.54291 Alpha virt. eigenvalues -- 1.60778 1.62687 1.70390 1.74313 1.75983 Alpha virt. eigenvalues -- 1.76724 1.78442 1.78890 1.80499 1.81704 Alpha virt. eigenvalues -- 1.83784 1.87080 1.87632 1.88499 1.92305 Alpha virt. eigenvalues -- 1.94640 1.96659 1.97625 2.00605 2.03864 Alpha virt. eigenvalues -- 2.06902 2.07328 2.09850 2.10331 2.15185 Alpha virt. eigenvalues -- 2.15592 2.16809 2.24341 2.25132 2.26806 Alpha virt. eigenvalues -- 2.28055 2.34747 2.35226 2.39216 2.39959 Alpha virt. eigenvalues -- 2.42613 2.45693 2.49337 2.56874 2.60438 Alpha virt. eigenvalues -- 2.62352 2.63649 2.64359 2.66138 2.67915 Alpha virt. eigenvalues -- 2.68824 2.74249 2.76032 2.82409 2.90188 Alpha virt. eigenvalues -- 2.90980 2.94152 2.99618 3.01463 3.14386 Alpha virt. eigenvalues -- 3.22590 4.04252 4.08913 4.15115 4.20658 Alpha virt. eigenvalues -- 4.29633 4.32550 4.38474 4.49036 4.50053 Alpha virt. eigenvalues -- 4.61767 4.62325 4.86857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067324 0.519299 -0.048611 -0.075043 0.365060 -0.030141 2 C 0.519299 4.894456 0.533034 -0.048611 -0.071137 -0.002122 3 C -0.048611 0.533034 4.894456 0.519299 -0.071137 -0.002122 4 C -0.075043 -0.048611 0.519299 5.067324 0.365060 -0.030141 5 C 0.365060 -0.071137 -0.071137 0.365060 5.123713 0.355169 6 H -0.030141 -0.002122 -0.002122 -0.030141 0.355169 0.538889 7 H -0.031489 0.004857 0.004857 -0.031489 0.365848 -0.027560 8 C -0.031617 -0.024202 -0.006241 0.094311 -0.010516 0.003087 9 C 0.094311 -0.006241 -0.024202 -0.031617 -0.010516 0.003087 10 H -0.010807 -0.004144 0.000015 0.000948 0.001455 -0.000018 11 C -0.000428 0.000750 0.000423 -0.000399 -0.003025 0.000001 12 O -0.001742 -0.000004 -0.000004 -0.001742 -0.001796 0.000076 13 C -0.000399 0.000423 0.000750 -0.000428 -0.003025 0.000001 14 O 0.000060 -0.000002 0.000073 -0.001827 -0.000577 -0.000020 15 O -0.001827 0.000073 -0.000002 0.000060 -0.000577 -0.000020 16 H 0.000948 0.000015 -0.004144 -0.010807 0.001455 -0.000018 17 H 0.005266 0.006495 -0.038447 0.367844 -0.040350 -0.000258 18 H 0.005988 -0.046469 0.370026 -0.049071 0.006353 -0.000166 19 H -0.049071 0.370026 -0.046469 0.005988 0.006353 -0.000166 20 H 0.367844 -0.038447 0.006495 0.005266 -0.040350 -0.000258 7 8 9 10 11 12 1 C -0.031489 -0.031617 0.094311 -0.010807 -0.000428 -0.001742 2 C 0.004857 -0.024202 -0.006241 -0.004144 0.000750 -0.000004 3 C 0.004857 -0.006241 -0.024202 0.000015 0.000423 -0.000004 4 C -0.031489 0.094311 -0.031617 0.000948 -0.000399 -0.001742 5 C 0.365848 -0.010516 -0.010516 0.001455 -0.003025 -0.001796 6 H -0.027560 0.003087 0.003087 -0.000018 0.000001 0.000076 7 H 0.521764 -0.005866 -0.005866 0.000100 0.001271 0.010566 8 C -0.005866 5.397400 0.362499 -0.030365 -0.032931 -0.098577 9 C -0.005866 0.362499 5.397400 0.366892 0.322086 -0.098577 10 H 0.000100 -0.030365 0.366892 0.525108 -0.029182 0.002621 11 C 0.001271 -0.032931 0.322086 -0.029182 4.325232 0.203673 12 O 0.010566 -0.098577 -0.098577 0.002621 0.203673 8.379615 13 C 0.001271 0.322086 -0.032931 0.004018 -0.020767 0.203673 14 O -0.000363 -0.074051 0.003642 -0.000032 0.000281 -0.065262 15 O -0.000363 0.003642 -0.074051 0.000188 0.610750 -0.065262 16 H 0.000100 0.366892 -0.030365 -0.002485 0.004018 0.002621 17 H -0.000963 -0.014998 0.001253 -0.000045 0.000075 0.000016 18 H -0.000106 -0.000123 -0.000206 -0.000008 0.000002 0.000000 19 H -0.000106 -0.000206 -0.000123 0.000798 -0.000035 0.000000 20 H -0.000963 0.001253 -0.014998 -0.000126 0.000383 0.000016 13 14 15 16 17 18 1 C -0.000399 0.000060 -0.001827 0.000948 0.005266 0.005988 2 C 0.000423 -0.000002 0.000073 0.000015 0.006495 -0.046469 3 C 0.000750 0.000073 -0.000002 -0.004144 -0.038447 0.370026 4 C -0.000428 -0.001827 0.000060 -0.010807 0.367844 -0.049071 5 C -0.003025 -0.000577 -0.000577 0.001455 -0.040350 0.006353 6 H 0.000001 -0.000020 -0.000020 -0.000018 -0.000258 -0.000166 7 H 0.001271 -0.000363 -0.000363 0.000100 -0.000963 -0.000106 8 C 0.322086 -0.074051 0.003642 0.366892 -0.014998 -0.000123 9 C -0.032931 0.003642 -0.074051 -0.030365 0.001253 -0.000206 10 H 0.004018 -0.000032 0.000188 -0.002485 -0.000045 -0.000008 11 C -0.020767 0.000281 0.610750 0.004018 0.000075 0.000002 12 O 0.203673 -0.065262 -0.065262 0.002621 0.000016 0.000000 13 C 4.325232 0.610750 0.000281 -0.029182 0.000383 -0.000035 14 O 0.610750 7.972907 -0.000028 0.000188 0.002573 0.000000 15 O 0.000281 -0.000028 7.972907 -0.000032 0.000001 0.000000 16 H -0.029182 0.000188 -0.000032 0.525108 -0.000126 0.000798 17 H 0.000383 0.002573 0.000001 -0.000126 0.543362 -0.003385 18 H -0.000035 0.000000 0.000000 0.000798 -0.003385 0.571211 19 H 0.000002 0.000000 0.000000 -0.000008 -0.000111 -0.003119 20 H 0.000075 0.000001 0.002573 -0.000045 -0.000122 -0.000111 19 20 1 C -0.049071 0.367844 2 C 0.370026 -0.038447 3 C -0.046469 0.006495 4 C 0.005988 0.005266 5 C 0.006353 -0.040350 6 H -0.000166 -0.000258 7 H -0.000106 -0.000963 8 C -0.000206 0.001253 9 C -0.000123 -0.014998 10 H 0.000798 -0.000126 11 C -0.000035 0.000383 12 O 0.000000 0.000016 13 C 0.000002 0.000075 14 O 0.000000 0.000001 15 O 0.000000 0.002573 16 H -0.000008 -0.000045 17 H -0.000111 -0.000122 18 H -0.003119 -0.000111 19 H 0.571211 -0.003385 20 H -0.003385 0.543362 Mulliken charges: 1 1 C -0.144924 2 C -0.088050 3 C -0.088050 4 C -0.144924 5 C -0.337457 6 H 0.192698 7 H 0.194501 8 C -0.221477 9 C -0.221477 10 H 0.175069 11 C 0.617823 12 O -0.469911 13 C 0.617823 14 O -0.448310 15 O -0.448310 16 H 0.175069 17 H 0.171534 18 H 0.148420 19 H 0.148420 20 H 0.171534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026610 2 C 0.060371 3 C 0.060371 4 C 0.026610 5 C 0.049741 8 C -0.046408 9 C -0.046408 11 C 0.617823 12 O -0.469911 13 C 0.617823 14 O -0.448310 15 O -0.448310 APT charges: 1 1 C 0.062710 2 C -0.060860 3 C -0.060860 4 C 0.062710 5 C -0.050127 6 H 0.024866 7 H 0.045446 8 C -0.145163 9 C -0.145163 10 H 0.026984 11 C 1.125761 12 O -0.776779 13 C 1.125761 14 O -0.715687 15 O -0.715687 16 H 0.026984 17 H 0.031952 18 H 0.052599 19 H 0.052599 20 H 0.031952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094662 2 C -0.008261 3 C -0.008261 4 C 0.094662 5 C 0.020185 8 C -0.118179 9 C -0.118179 11 C 1.125761 12 O -0.776779 13 C 1.125761 14 O -0.715687 15 O -0.715687 Electronic spatial extent (au): = 1673.7865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3090 Y= 5.7572 Z= 0.0000 Tot= 5.9041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.8994 YY= -73.1920 ZZ= -75.9434 XY= 1.3038 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7789 YY= -2.5138 ZZ= -5.2651 XY= 1.3038 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8404 YYY= 7.1792 ZZZ= 0.0000 XYY= -12.1076 XXY= -2.0576 XXZ= 0.0000 XZZ= -2.8103 YZZ= 27.0618 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.5071 YYYY= -1185.5868 ZZZZ= -741.9859 XXXY= -2.5539 XXXZ= 0.0000 YYYX= -19.4071 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.0893 XXZZ= -148.2256 YYZZ= -342.9158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3337 N-N= 6.982833076206D+02 E-N=-2.733181988331D+03 KE= 5.682091795386D+02 Symmetry A' KE= 3.399854339913D+02 Symmetry A" KE= 2.282237455473D+02 Exact polarizability: 72.929 -2.563 118.871 0.000 0.000 109.718 Approx polarizability: 118.735 -2.061 207.007 0.000 0.000 215.986 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -438.5662 -25.5778 -15.2420 -11.1280 -0.0003 0.0005 Low frequencies --- 0.0008 77.5820 107.0218 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.2893382 16.0861033 16.8516338 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 -- -438.5662 77.1099 106.9643 Red. masses -- 9.6138 5.2794 4.3547 Frc consts -- 1.0895 0.0185 0.0294 IR Inten -- 1.2801 0.7188 0.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.34 0.05 -0.22 -0.09 0.06 0.03 -0.21 -0.05 2 6 0.04 -0.01 0.06 -0.12 -0.04 -0.03 0.03 -0.11 0.15 3 6 0.04 -0.01 -0.06 0.12 0.04 -0.03 -0.03 0.11 0.15 4 6 0.24 0.34 -0.05 0.22 0.09 0.06 -0.03 0.21 -0.05 5 6 0.00 0.03 0.00 0.00 0.00 0.19 0.00 0.00 -0.15 6 1 0.17 -0.17 0.00 0.00 0.00 0.42 0.00 0.00 -0.03 7 1 -0.17 -0.03 0.00 0.00 0.00 0.17 0.00 0.00 -0.35 8 6 -0.31 -0.32 0.09 -0.02 -0.02 -0.04 0.00 -0.05 -0.09 9 6 -0.31 -0.32 -0.09 0.02 0.02 -0.04 0.00 0.05 -0.09 10 1 0.04 0.11 0.07 -0.03 -0.07 -0.04 -0.03 0.06 -0.13 11 6 -0.03 -0.05 -0.01 0.08 0.04 -0.04 -0.02 0.06 -0.01 12 8 0.04 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.06 13 6 -0.03 -0.05 0.01 -0.08 -0.04 -0.04 0.02 -0.06 -0.01 14 8 0.02 0.02 0.00 -0.20 -0.14 -0.03 0.05 -0.15 0.04 15 8 0.02 0.02 0.00 0.20 0.14 -0.03 -0.05 0.15 0.04 16 1 0.04 0.11 -0.07 0.03 0.07 -0.04 0.03 -0.06 -0.13 17 1 0.12 0.14 -0.04 0.36 0.09 0.10 -0.10 0.35 -0.09 18 1 -0.06 -0.08 -0.03 0.23 0.07 -0.11 -0.06 0.22 0.28 19 1 -0.06 -0.08 0.03 -0.23 -0.07 -0.11 0.06 -0.22 0.28 20 1 0.12 0.14 0.04 -0.36 -0.09 0.10 0.10 -0.35 -0.09 4 5 6 A' A" A' Frequencies -- 136.8307 174.0574 192.7335 Red. masses -- 8.4185 6.9400 12.1781 Frc consts -- 0.0929 0.1239 0.2665 IR Inten -- 6.8234 0.7434 0.2576 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.19 0.00 0.17 0.21 0.15 0.01 -0.13 0.00 2 6 -0.08 0.10 0.00 0.07 0.09 0.13 0.05 -0.10 0.00 3 6 -0.08 0.10 0.00 -0.07 -0.09 0.13 0.05 -0.10 0.00 4 6 0.04 0.19 0.00 -0.17 -0.21 0.15 0.01 -0.13 0.00 5 6 0.07 0.27 0.00 0.00 0.00 0.12 -0.01 -0.18 0.00 6 1 0.02 0.33 0.00 0.00 0.00 -0.16 0.01 -0.20 0.00 7 1 0.13 0.29 0.00 0.00 0.00 0.27 -0.02 -0.18 0.00 8 6 0.19 0.04 0.00 0.14 0.09 -0.17 -0.14 -0.01 0.00 9 6 0.19 0.04 0.00 -0.14 -0.09 -0.17 -0.14 -0.01 0.00 10 1 0.17 0.03 -0.02 -0.13 0.03 -0.23 -0.17 -0.08 0.00 11 6 0.03 -0.09 -0.01 -0.06 0.07 -0.08 0.03 0.13 -0.01 12 8 0.10 -0.04 0.00 0.00 0.00 -0.06 0.50 0.52 0.00 13 6 0.03 -0.09 0.01 0.06 -0.07 -0.08 0.03 0.13 0.01 14 8 -0.23 -0.29 0.03 -0.06 -0.20 -0.05 -0.20 -0.07 0.04 15 8 -0.23 -0.29 -0.03 0.06 0.20 -0.05 -0.20 -0.07 -0.04 16 1 0.17 0.03 0.02 0.13 -0.03 -0.23 -0.17 -0.08 0.00 17 1 0.07 0.24 0.00 -0.14 -0.16 0.15 0.00 -0.15 0.00 18 1 -0.14 0.03 0.00 -0.14 -0.17 0.12 0.07 -0.08 0.00 19 1 -0.14 0.03 0.00 0.14 0.17 0.12 0.07 -0.08 0.00 20 1 0.07 0.24 0.00 0.14 0.16 0.15 0.00 -0.15 0.00 7 8 9 A' A' A" Frequencies -- 260.9011 405.5524 431.2189 Red. masses -- 3.7006 11.6622 6.0913 Frc consts -- 0.1484 1.1301 0.6674 IR Inten -- 1.7719 8.3544 0.5104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.00 -0.05 -0.01 0.00 0.01 -0.03 -0.07 2 6 0.12 0.23 0.00 0.02 0.05 0.01 -0.07 -0.10 -0.04 3 6 0.12 0.23 0.00 0.02 0.05 -0.01 0.07 0.10 -0.04 4 6 -0.13 0.02 0.00 -0.05 -0.01 0.00 -0.01 0.03 -0.07 5 6 -0.17 -0.09 0.00 -0.07 -0.05 0.00 0.00 0.00 -0.09 6 1 -0.10 -0.18 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.05 7 1 -0.26 -0.12 0.00 -0.12 -0.06 0.00 0.00 0.00 -0.10 8 6 -0.03 -0.06 -0.01 0.15 -0.16 0.03 0.27 0.23 -0.03 9 6 -0.03 -0.06 0.01 0.15 -0.16 -0.03 -0.27 -0.23 -0.03 10 1 -0.07 -0.11 -0.01 0.15 -0.24 0.01 -0.36 -0.17 -0.17 11 6 0.02 -0.05 0.00 0.12 -0.07 0.03 -0.12 -0.12 0.09 12 8 0.05 -0.01 0.00 0.24 -0.26 0.00 0.00 0.00 0.07 13 6 0.02 -0.05 0.00 0.12 -0.07 -0.03 0.12 0.12 0.09 14 8 0.05 -0.08 0.02 -0.27 0.31 -0.25 -0.14 0.06 0.07 15 8 0.05 -0.08 -0.02 -0.27 0.31 0.25 0.14 -0.06 0.07 16 1 -0.07 -0.11 0.01 0.15 -0.24 -0.01 0.36 0.17 -0.17 17 1 -0.14 0.00 0.00 -0.07 -0.03 0.00 0.03 0.11 -0.08 18 1 0.32 0.43 0.00 0.10 0.13 0.00 0.16 0.21 -0.02 19 1 0.32 0.43 0.00 0.10 0.13 0.00 -0.16 -0.21 -0.02 20 1 -0.14 0.00 0.00 -0.07 -0.03 0.00 -0.03 -0.11 -0.08 10 11 12 A' A" A" Frequencies -- 488.7087 555.9365 605.7170 Red. masses -- 2.0643 2.9537 4.9238 Frc consts -- 0.2905 0.5379 1.0644 IR Inten -- 0.0753 0.1106 12.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.00 -0.10 -0.10 -0.01 -0.04 -0.05 -0.01 2 6 0.07 0.02 0.00 0.18 0.15 0.00 0.06 0.04 -0.02 3 6 0.07 0.02 0.00 -0.18 -0.15 0.00 -0.06 -0.04 -0.02 4 6 -0.03 -0.08 0.00 0.10 0.10 -0.01 0.04 0.05 -0.01 5 6 0.11 0.19 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 6 1 -0.22 0.60 0.00 0.00 0.00 0.28 0.00 0.00 0.12 7 1 0.52 0.35 0.00 0.00 0.00 -0.11 0.00 0.00 -0.08 8 6 -0.08 -0.06 0.00 0.04 -0.03 -0.04 -0.02 0.21 0.12 9 6 -0.08 -0.06 0.00 -0.04 0.03 -0.04 0.02 -0.21 0.12 10 1 -0.10 -0.09 0.00 -0.13 0.03 -0.14 0.09 -0.41 0.32 11 6 -0.03 -0.03 0.00 -0.05 -0.01 0.03 0.08 -0.17 -0.11 12 8 0.01 0.01 0.00 0.00 0.00 0.04 0.00 0.00 -0.12 13 6 -0.03 -0.03 0.00 0.05 0.01 0.03 -0.08 0.17 -0.11 14 8 0.00 0.01 -0.01 -0.05 0.04 0.00 0.10 -0.15 0.07 15 8 0.00 0.01 0.01 0.05 -0.04 0.00 -0.10 0.15 0.07 16 1 -0.10 -0.09 0.00 0.13 -0.03 -0.14 -0.09 0.41 0.32 17 1 -0.04 -0.09 0.00 0.06 0.07 -0.02 0.01 0.00 -0.02 18 1 0.12 0.09 0.01 -0.42 -0.38 0.01 -0.16 -0.15 -0.02 19 1 0.12 0.09 -0.01 0.42 0.38 0.01 0.16 0.15 -0.02 20 1 -0.04 -0.09 0.00 -0.06 -0.07 -0.02 -0.01 0.00 -0.02 13 14 15 A' A" A' Frequencies -- 621.6334 714.2092 731.4285 Red. masses -- 10.4999 8.1615 7.6791 Frc consts -- 2.3906 2.4528 2.4205 IR Inten -- 2.4703 25.9550 20.8683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.01 -0.03 -0.01 0.00 -0.01 0.07 2 6 0.03 -0.02 0.01 -0.01 -0.02 -0.01 0.04 -0.07 0.01 3 6 0.03 -0.02 -0.01 0.01 0.02 -0.01 0.04 -0.07 -0.01 4 6 -0.02 -0.02 -0.02 0.01 0.03 -0.01 0.00 -0.01 -0.07 5 6 -0.04 0.00 0.00 0.00 0.00 -0.03 -0.12 0.00 0.00 6 1 -0.11 0.10 0.00 0.00 0.00 0.11 -0.28 0.21 0.00 7 1 0.10 0.06 0.00 0.00 0.00 -0.06 0.16 0.11 0.00 8 6 -0.03 0.02 0.06 0.14 -0.13 0.36 -0.06 -0.06 0.02 9 6 -0.03 0.02 -0.06 -0.14 0.13 0.36 -0.06 -0.06 -0.02 10 1 0.10 -0.21 0.22 -0.25 0.01 0.30 -0.17 -0.27 -0.03 11 6 0.10 0.05 -0.37 -0.29 0.09 -0.04 0.34 0.30 0.09 12 8 0.09 -0.24 0.00 0.00 0.00 -0.12 -0.23 -0.05 0.00 13 6 0.10 0.05 0.37 0.29 -0.09 -0.04 0.34 0.30 -0.09 14 8 -0.08 0.11 0.39 0.00 -0.11 -0.17 -0.08 -0.09 -0.04 15 8 -0.08 0.11 -0.39 0.00 0.11 -0.17 -0.08 -0.09 0.04 16 1 0.10 -0.21 -0.22 0.25 -0.01 0.30 -0.17 -0.27 0.03 17 1 -0.07 -0.10 -0.02 -0.11 -0.10 -0.02 0.07 0.00 -0.06 18 1 0.03 0.00 0.01 0.03 0.05 0.00 0.13 0.07 0.03 19 1 0.03 0.00 -0.01 -0.03 -0.05 0.00 0.13 0.07 -0.03 20 1 -0.07 -0.10 0.02 0.11 0.10 -0.02 0.07 0.00 0.06 16 17 18 A" A' A" Frequencies -- 767.5947 771.7678 801.2617 Red. masses -- 7.1721 1.9443 2.0818 Frc consts -- 2.4898 0.6823 0.7875 IR Inten -- 5.7717 15.1476 0.6195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.03 0.00 -0.09 -0.04 0.08 -0.08 2 6 0.02 -0.01 -0.02 0.00 0.09 -0.01 -0.05 0.13 0.11 3 6 -0.02 0.01 -0.02 0.00 0.09 0.01 0.05 -0.13 0.11 4 6 0.02 0.04 0.00 -0.03 0.00 0.09 0.04 -0.08 -0.08 5 6 0.00 0.00 -0.02 0.20 -0.01 0.00 0.00 0.00 -0.07 6 1 0.00 0.00 0.18 0.37 -0.25 0.00 0.00 0.00 -0.18 7 1 0.00 0.00 -0.17 -0.09 -0.13 0.00 0.00 0.00 0.15 8 6 0.21 0.11 0.06 -0.04 -0.01 -0.01 0.01 0.02 0.02 9 6 -0.21 -0.11 0.06 -0.04 -0.01 0.01 -0.01 -0.02 0.02 10 1 -0.27 -0.30 0.10 -0.16 -0.21 -0.02 0.07 0.07 0.07 11 6 0.29 0.34 0.04 0.04 0.03 0.01 0.00 0.03 0.01 12 8 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.03 13 6 -0.29 -0.34 0.04 0.04 0.03 -0.01 0.00 -0.03 0.01 14 8 0.09 0.06 -0.06 -0.01 -0.01 0.00 0.01 0.00 0.00 15 8 -0.09 -0.06 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 1 0.27 0.30 0.10 -0.16 -0.21 0.02 -0.07 -0.07 0.07 17 1 -0.04 -0.07 0.00 -0.28 -0.16 0.06 0.30 0.51 -0.12 18 1 -0.11 -0.04 0.02 -0.30 -0.26 -0.04 0.22 -0.04 0.02 19 1 0.11 0.04 0.02 -0.30 -0.26 0.04 -0.22 0.04 0.02 20 1 0.04 0.07 0.00 -0.28 -0.16 -0.06 -0.30 -0.51 -0.12 19 20 21 A' A" A' Frequencies -- 806.2224 845.8463 861.0185 Red. masses -- 1.4140 1.8299 1.3718 Frc consts -- 0.5415 0.7714 0.5992 IR Inten -- 37.4556 0.4119 18.8202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.07 0.08 -0.02 0.02 -0.02 0.00 -0.08 2 6 0.08 0.00 0.03 0.11 -0.05 -0.09 -0.05 0.00 0.01 3 6 0.08 0.00 -0.03 -0.11 0.05 -0.09 -0.05 0.00 -0.01 4 6 -0.02 0.00 -0.07 -0.08 0.02 0.02 -0.02 0.00 0.08 5 6 -0.09 0.05 0.00 0.00 0.00 0.11 0.05 -0.04 0.00 6 1 -0.08 0.03 0.00 0.00 0.00 -0.12 -0.02 0.06 0.00 7 1 -0.08 0.06 0.00 0.00 0.00 0.09 0.13 -0.01 0.00 8 6 0.02 0.00 0.02 0.01 0.02 0.01 0.01 -0.05 0.02 9 6 0.02 0.00 -0.02 -0.01 -0.02 0.01 0.01 -0.05 -0.02 10 1 0.18 0.24 0.04 0.13 0.16 0.08 0.38 0.42 0.15 11 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.02 0.02 0.00 12 8 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 0.03 0.00 13 6 0.00 0.00 -0.01 0.01 -0.02 0.01 0.02 0.02 0.00 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.18 0.24 -0.04 -0.13 -0.16 0.08 0.38 0.42 -0.15 17 1 -0.24 -0.36 -0.06 0.42 0.41 0.07 -0.19 -0.13 0.07 18 1 -0.32 -0.28 0.10 -0.01 0.22 -0.03 0.20 0.13 -0.13 19 1 -0.32 -0.28 -0.10 0.01 -0.22 -0.03 0.20 0.13 0.13 20 1 -0.24 -0.36 0.06 -0.42 -0.41 0.07 -0.19 -0.13 -0.07 22 23 24 A' A" A' Frequencies -- 887.1889 897.1773 918.2486 Red. masses -- 5.5262 7.8063 1.7705 Frc consts -- 2.5628 3.7021 0.8795 IR Inten -- 0.9922 129.6487 6.9941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.03 0.02 0.01 -0.04 0.01 0.12 2 6 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.07 0.01 3 6 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.07 -0.01 4 6 -0.01 0.01 -0.05 -0.03 -0.02 0.01 -0.04 0.01 -0.12 5 6 0.03 0.04 0.00 0.00 0.00 0.00 0.12 0.08 0.00 6 1 0.18 -0.15 0.00 0.00 0.00 -0.18 0.38 -0.27 0.00 7 1 -0.16 -0.03 0.00 0.00 0.00 0.09 -0.27 -0.08 0.00 8 6 0.22 -0.23 0.02 -0.04 0.04 0.05 -0.02 0.03 0.00 9 6 0.22 -0.23 -0.02 0.04 -0.04 0.05 -0.02 0.03 0.00 10 1 -0.02 -0.43 -0.22 -0.07 -0.41 0.14 -0.02 0.04 0.00 11 6 -0.05 -0.01 -0.06 0.03 -0.04 -0.20 0.00 0.00 0.01 12 8 -0.21 0.27 0.00 0.00 0.00 0.56 0.03 -0.03 0.00 13 6 -0.05 -0.01 0.06 -0.03 0.04 -0.20 0.00 0.00 -0.01 14 8 -0.02 0.06 0.06 -0.01 -0.02 -0.18 0.00 -0.01 -0.01 15 8 -0.02 0.06 -0.06 0.01 0.02 -0.18 0.00 -0.01 0.01 16 1 -0.02 -0.43 0.22 0.07 0.41 0.14 -0.02 0.04 0.00 17 1 -0.13 -0.08 -0.07 0.11 0.19 0.00 -0.32 -0.08 -0.18 18 1 0.04 0.09 0.05 0.03 0.01 -0.02 0.25 0.32 0.11 19 1 0.04 0.09 -0.05 -0.03 -0.01 -0.02 0.25 0.32 -0.11 20 1 -0.13 -0.08 0.07 -0.11 -0.19 0.00 -0.32 -0.08 0.18 25 26 27 A" A" A' Frequencies -- 952.3386 974.9110 981.0446 Red. masses -- 1.3560 1.3339 1.6741 Frc consts -- 0.7246 0.7469 0.9493 IR Inten -- 0.3320 7.9156 0.6043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.03 0.03 0.01 0.05 -0.02 -0.09 2 6 -0.05 -0.04 0.01 -0.07 -0.07 -0.01 -0.01 -0.03 0.03 3 6 0.05 0.04 0.01 0.07 0.07 -0.01 -0.01 -0.03 -0.03 4 6 0.02 0.00 -0.04 -0.03 -0.03 0.01 0.05 -0.02 0.09 5 6 0.00 0.00 0.03 0.00 0.00 -0.01 -0.10 0.16 0.00 6 1 0.00 0.00 0.20 0.00 0.00 -0.18 0.14 -0.15 0.00 7 1 0.00 0.00 0.08 0.00 0.00 0.01 -0.43 0.03 0.00 8 6 0.01 0.08 -0.01 0.00 -0.04 0.01 0.00 0.02 0.00 9 6 -0.01 -0.08 -0.01 0.00 0.04 0.01 0.00 0.02 0.00 10 1 0.40 0.37 0.21 -0.18 -0.16 -0.09 -0.11 -0.09 -0.07 11 6 -0.03 0.03 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 8 0.00 0.00 0.03 0.00 0.00 -0.02 0.01 -0.01 0.00 13 6 0.03 -0.03 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 14 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.40 -0.37 0.21 0.18 0.16 -0.09 -0.11 -0.09 0.07 17 1 -0.04 -0.04 -0.04 0.20 0.20 0.02 0.13 -0.46 0.19 18 1 -0.26 -0.20 0.07 -0.42 -0.38 0.04 0.20 0.06 -0.15 19 1 0.26 0.20 0.07 0.42 0.38 0.04 0.20 0.06 0.15 20 1 0.04 0.04 -0.04 -0.20 -0.20 0.02 0.13 -0.46 -0.19 28 29 30 A" A' A' Frequencies -- 988.5131 991.9738 1070.5705 Red. masses -- 1.7155 1.4129 1.3144 Frc consts -- 0.9876 0.8191 0.8876 IR Inten -- 2.1187 0.3892 9.4723 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.14 -0.04 -0.07 0.00 0.04 0.02 0.03 2 6 0.02 -0.02 0.02 0.03 0.01 -0.02 -0.03 0.02 0.00 3 6 -0.02 0.02 0.02 0.03 0.01 0.02 -0.03 0.02 0.00 4 6 -0.03 -0.02 -0.14 -0.04 -0.07 0.00 0.04 0.02 -0.03 5 6 0.00 0.00 0.14 0.01 0.12 0.00 0.00 -0.04 0.00 6 1 0.00 0.00 0.40 0.26 -0.23 0.00 -0.07 0.05 0.00 7 1 0.00 0.00 0.65 -0.36 -0.03 0.00 0.11 0.00 0.00 8 6 -0.01 -0.03 0.01 -0.03 -0.03 -0.03 -0.01 0.03 -0.07 9 6 0.01 0.03 0.01 -0.03 -0.03 0.03 -0.01 0.03 0.07 10 1 -0.14 -0.15 -0.07 0.24 0.10 0.28 0.16 -0.33 0.51 11 6 0.02 -0.01 0.00 0.02 0.00 -0.01 0.01 -0.03 -0.01 12 8 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 0.03 0.00 13 6 -0.02 0.01 0.00 0.02 0.00 0.01 0.01 -0.03 0.01 14 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 15 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 16 1 0.14 0.15 -0.07 0.24 0.10 -0.28 0.16 -0.33 -0.51 17 1 -0.15 0.02 -0.18 0.32 0.29 0.03 0.00 -0.25 0.01 18 1 -0.10 0.14 0.21 -0.11 -0.05 0.10 -0.02 0.11 0.08 19 1 0.10 -0.14 0.21 -0.11 -0.05 -0.10 -0.02 0.11 -0.08 20 1 0.15 -0.02 -0.18 0.32 0.29 -0.03 0.00 -0.25 -0.01 31 32 33 A" A" A' Frequencies -- 1078.7021 1096.1423 1108.5691 Red. masses -- 2.2744 1.1865 1.1983 Frc consts -- 1.5593 0.8399 0.8676 IR Inten -- 23.0508 0.2534 5.9044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.06 0.03 -0.04 0.03 -0.03 0.01 2 6 -0.01 0.01 0.00 0.03 -0.02 0.03 -0.04 0.04 -0.04 3 6 0.01 -0.01 0.00 -0.03 0.02 0.03 -0.04 0.04 0.04 4 6 0.00 0.01 0.00 0.06 -0.03 -0.04 0.03 -0.03 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.03 0.00 6 1 0.00 0.00 -0.03 0.00 0.00 -0.44 0.02 0.00 0.00 7 1 0.00 0.00 0.04 0.00 0.00 0.02 0.06 -0.02 0.00 8 6 0.12 -0.08 0.06 0.01 0.00 0.01 0.00 -0.02 0.02 9 6 -0.12 0.08 0.06 -0.01 0.00 0.01 0.00 -0.02 -0.02 10 1 -0.07 0.63 -0.19 0.00 0.03 0.00 -0.04 0.15 -0.16 11 6 0.12 -0.11 -0.08 0.00 -0.01 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.02 0.00 13 6 -0.12 0.11 -0.08 0.00 0.01 0.00 0.00 0.02 0.00 14 8 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 15 8 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.07 -0.63 -0.19 0.00 -0.03 0.00 -0.04 0.15 0.16 17 1 -0.06 0.02 -0.01 0.33 -0.37 0.09 0.24 -0.23 0.08 18 1 0.03 -0.02 -0.03 -0.14 0.19 0.30 -0.21 0.29 0.44 19 1 -0.03 0.02 -0.03 0.14 -0.19 0.30 -0.21 0.29 -0.44 20 1 0.06 -0.02 -0.01 -0.33 0.37 0.09 0.24 -0.23 -0.08 34 35 36 A' A" A' Frequencies -- 1127.5751 1135.6209 1264.1420 Red. masses -- 2.4267 1.1666 7.6788 Frc consts -- 1.8179 0.8864 7.2300 IR Inten -- 1.8892 2.2070 290.3999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.14 0.02 0.07 0.00 0.02 -0.01 0.01 2 6 0.08 -0.11 -0.15 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.08 -0.11 0.15 0.00 0.00 0.00 0.00 0.01 0.01 4 6 -0.01 0.07 0.14 -0.02 -0.07 0.00 0.02 -0.01 -0.01 5 6 -0.07 0.03 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 6 1 -0.09 0.06 0.00 0.00 0.00 0.76 -0.07 0.09 0.00 7 1 -0.10 0.03 0.00 0.00 0.00 -0.47 -0.07 -0.01 0.00 8 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.10 -0.14 -0.07 9 6 0.00 0.01 0.00 0.01 0.01 0.00 0.10 -0.14 0.07 10 1 0.00 -0.11 0.07 -0.03 0.01 -0.04 0.21 -0.26 0.27 11 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.28 0.32 0.18 12 8 0.00 0.01 0.00 0.00 0.00 0.01 0.17 -0.20 0.00 13 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.28 0.32 -0.18 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.03 0.08 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.03 -0.08 16 1 0.00 -0.11 -0.07 0.03 -0.01 -0.04 0.21 -0.26 -0.27 17 1 -0.38 0.16 0.05 0.24 -0.03 0.05 -0.08 0.06 -0.05 18 1 -0.01 0.09 0.47 -0.03 0.10 0.13 0.00 -0.05 -0.05 19 1 -0.01 0.09 -0.47 0.03 -0.10 0.13 0.00 -0.05 0.05 20 1 -0.38 0.16 -0.05 -0.24 0.03 0.05 -0.08 0.06 0.05 37 38 39 A" A" A" Frequencies -- 1306.7686 1325.8498 1339.0640 Red. masses -- 1.5703 1.7038 1.7384 Frc consts -- 1.5799 1.7646 1.8366 IR Inten -- 2.4002 1.1119 1.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.10 0.07 0.09 0.01 0.00 0.00 2 6 0.04 -0.04 0.02 0.01 -0.01 -0.07 0.00 0.01 0.00 3 6 -0.04 0.04 0.02 -0.01 0.01 -0.07 0.00 -0.01 0.00 4 6 0.00 0.01 0.04 0.10 -0.07 0.09 -0.01 0.00 0.00 5 6 0.00 0.00 -0.20 0.00 0.00 -0.09 0.00 0.00 0.01 6 1 0.00 0.00 0.30 0.00 0.00 -0.01 0.00 0.00 0.02 7 1 0.00 0.00 0.81 0.00 0.00 0.14 0.00 0.00 -0.04 8 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.11 -0.11 -0.07 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.11 0.11 -0.07 10 1 0.01 0.00 0.01 0.03 0.00 0.03 0.24 -0.26 0.58 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 16 1 -0.01 0.00 0.01 -0.03 0.00 0.03 -0.24 0.26 0.58 17 1 0.19 -0.10 0.12 -0.33 0.31 -0.08 0.03 -0.02 0.01 18 1 0.05 -0.07 -0.19 -0.20 0.27 0.37 0.01 0.00 0.00 19 1 -0.05 0.07 -0.19 0.20 -0.27 0.37 -0.01 0.00 0.00 20 1 -0.19 0.10 0.12 0.33 -0.31 -0.08 -0.03 0.02 0.01 40 41 42 A' A' A' Frequencies -- 1386.6799 1456.0645 1493.7538 Red. masses -- 3.3318 3.3049 2.3975 Frc consts -- 3.7747 4.1283 3.1519 IR Inten -- 13.1263 0.8572 10.2864 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.03 0.10 -0.12 -0.02 0.03 -0.01 -0.06 2 6 -0.08 0.09 -0.13 -0.04 0.05 0.08 0.02 -0.03 0.20 3 6 -0.08 0.09 0.13 -0.04 0.05 -0.08 0.02 -0.03 -0.20 4 6 0.18 -0.11 -0.03 0.10 -0.12 0.02 0.03 -0.01 0.06 5 6 -0.11 0.06 0.00 -0.05 0.04 0.00 0.03 -0.01 0.00 6 1 0.01 -0.08 0.00 -0.02 -0.01 0.00 -0.29 0.37 0.00 7 1 -0.08 0.07 0.00 -0.10 0.02 0.00 -0.43 -0.18 0.00 8 6 -0.02 -0.04 -0.14 -0.01 0.04 0.25 0.01 -0.01 -0.12 9 6 -0.02 -0.04 0.14 -0.01 0.04 -0.25 0.01 -0.01 0.12 10 1 -0.12 0.24 -0.12 0.19 -0.29 0.14 -0.11 0.10 -0.06 11 6 0.03 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.01 0.00 12 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.03 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 14 8 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.01 0.01 15 8 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.01 0.01 -0.01 16 1 -0.12 0.24 0.12 0.19 -0.29 -0.14 -0.11 0.10 0.06 17 1 -0.43 0.16 -0.24 -0.29 0.29 -0.15 -0.18 0.19 -0.03 18 1 0.04 -0.05 -0.14 -0.15 0.17 0.11 -0.18 0.22 0.20 19 1 0.04 -0.05 0.14 -0.15 0.17 -0.11 -0.18 0.22 -0.20 20 1 -0.43 0.16 0.24 -0.29 0.29 0.15 -0.18 0.19 0.03 43 44 45 A' A" A" Frequencies -- 1511.9059 1516.4115 1852.8953 Red. masses -- 1.2660 3.2494 12.7729 Frc consts -- 1.7051 4.4024 25.8369 IR Inten -- 5.5059 17.1807 597.7915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.13 0.14 -0.04 0.00 0.01 0.00 2 6 0.01 -0.01 0.07 0.15 -0.18 0.09 0.00 0.00 0.00 3 6 0.01 -0.01 -0.07 -0.15 0.18 0.09 0.00 0.00 0.00 4 6 0.00 0.00 0.03 0.13 -0.14 -0.04 0.00 -0.01 0.00 5 6 -0.08 0.02 0.00 0.00 0.00 0.04 0.00 0.00 0.00 6 1 0.37 -0.52 0.00 0.00 0.00 -0.08 0.00 0.00 0.02 7 1 0.66 0.28 0.00 0.00 0.00 -0.33 0.00 0.00 0.02 8 6 0.00 0.00 -0.04 0.00 -0.01 0.00 0.03 -0.03 -0.05 9 6 0.00 0.00 0.04 0.00 0.01 0.00 -0.03 0.03 -0.05 10 1 -0.03 0.02 -0.01 -0.01 -0.02 0.01 0.05 -0.05 0.10 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.15 -0.25 0.50 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 0.25 0.50 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.14 -0.34 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.14 -0.34 16 1 -0.03 0.02 0.01 0.01 0.02 0.01 -0.05 0.05 0.10 17 1 -0.06 0.07 0.01 -0.14 0.11 -0.18 0.01 0.04 0.00 18 1 -0.06 0.08 0.08 0.10 -0.13 -0.50 0.00 0.00 -0.01 19 1 -0.06 0.08 -0.08 -0.10 0.13 -0.50 0.00 0.00 -0.01 20 1 -0.06 0.07 -0.01 0.14 -0.11 -0.18 -0.01 -0.04 0.00 46 47 48 A' A' A' Frequencies -- 1911.8023 3025.5939 3165.4304 Red. masses -- 12.5536 1.0733 1.0895 Frc consts -- 27.0337 5.7887 6.4317 IR Inten -- 269.5477 6.4263 2.2801 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.07 -0.04 0.00 0.02 -0.08 0.00 6 1 0.01 -0.02 0.00 0.77 0.62 0.00 0.10 0.06 0.00 7 1 0.04 0.01 0.00 0.03 -0.13 0.00 -0.34 0.93 0.00 8 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.13 -0.23 0.53 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.13 -0.23 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.07 0.13 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.07 0.13 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.03 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.04 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.03 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.04 49 50 51 A" A' A" Frequencies -- 3217.7553 3229.2497 3238.9256 Red. masses -- 1.0870 1.0919 1.0955 Frc consts -- 6.6311 6.7086 6.7712 IR Inten -- 1.4089 5.0806 5.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.01 0.04 0.01 -0.01 0.05 2 6 0.03 -0.03 -0.03 0.02 -0.02 -0.03 -0.02 0.02 0.01 3 6 -0.03 0.03 -0.03 0.02 -0.02 0.03 0.02 -0.02 0.01 4 6 0.00 0.00 0.02 0.01 -0.01 -0.04 -0.01 0.01 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.07 -0.05 -0.27 -0.12 0.08 0.48 0.15 -0.11 -0.62 18 1 0.38 -0.37 0.37 -0.29 0.28 -0.29 -0.16 0.16 -0.16 19 1 -0.38 0.37 0.37 -0.29 0.28 0.29 0.16 -0.16 -0.16 20 1 -0.07 0.05 -0.27 -0.12 0.08 -0.48 -0.15 0.11 -0.62 52 53 54 A' A" A' Frequencies -- 3245.4384 3266.9998 3280.0031 Red. masses -- 1.1036 1.0898 1.0991 Frc consts -- 6.8486 6.8535 6.9666 IR Inten -- 5.0604 1.0541 0.0148 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 0.00 0.00 0.00 2 6 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.04 -0.02 0.04 -0.04 0.02 -0.04 9 6 0.00 0.00 0.00 -0.04 0.02 0.04 -0.04 0.02 0.04 10 1 0.00 0.00 0.00 0.51 -0.25 -0.42 0.51 -0.25 -0.42 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.51 0.25 -0.42 0.51 -0.25 0.42 17 1 -0.12 0.09 0.48 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.29 -0.28 0.29 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.29 -0.28 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 0.09 -0.48 0.00 0.00 -0.01 0.00 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1204.633400 1873.158840 2560.528620 X 0.002697 0.000000 0.999996 Y 0.999996 0.000000 -0.002697 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07190 0.04624 0.03383 Rotational constants (GHZ): 1.49817 0.96347 0.70483 1 imaginary frequencies ignored. Zero-point vibrational energy 398356.6 (Joules/Mol) 95.20951 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.94 153.90 196.87 250.43 277.30 (Kelvin) 375.38 583.50 620.43 703.14 799.87 871.49 894.39 1027.59 1052.36 1104.40 1110.40 1152.84 1159.97 1216.98 1238.81 1276.47 1290.84 1321.15 1370.20 1402.68 1411.50 1422.25 1427.23 1540.31 1552.01 1577.10 1594.98 1622.33 1633.90 1818.82 1880.15 1907.60 1926.61 1995.12 2094.95 2149.18 2175.29 2181.78 2665.90 2750.65 4353.15 4554.34 4629.63 4646.16 4660.09 4669.46 4700.48 4719.19 Zero-point correction= 0.151726 (Hartree/Particle) Thermal correction to Energy= 0.160931 Thermal correction to Enthalpy= 0.161875 Thermal correction to Gibbs Free Energy= 0.116816 Sum of electronic and zero-point Energies= -573.217974 Sum of electronic and thermal Energies= -573.208769 Sum of electronic and thermal Enthalpies= -573.207825 Sum of electronic and thermal Free Energies= -573.252883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.986 36.134 94.834 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 30.136 Vibrational 99.208 30.172 23.504 Vibration 1 0.599 1.964 3.963 Vibration 2 0.606 1.944 3.323 Vibration 3 0.614 1.917 2.848 Vibration 4 0.627 1.874 2.391 Vibration 5 0.635 1.850 2.201 Vibration 6 0.669 1.744 1.656 Vibration 7 0.771 1.458 0.942 Vibration 8 0.792 1.402 0.855 Vibration 9 0.845 1.275 0.687 Vibration 10 0.911 1.127 0.532 Vibration 11 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.185517D-53 -53.731616 -123.721617 Total V=0 0.114119D+17 16.057358 36.973433 Vib (Bot) 0.261065D-67 -67.583251 -155.616185 Vib (Bot) 1 0.267196D+01 0.426829 0.982811 Vib (Bot) 2 0.191599D+01 0.282392 0.650232 Vib (Bot) 3 0.148730D+01 0.172397 0.396959 Vib (Bot) 4 0.115626D+01 0.063057 0.145194 Vib (Bot) 5 0.103739D+01 0.015943 0.036709 Vib (Bot) 6 0.744135D+00 -0.128348 -0.295533 Vib (Bot) 7 0.437697D+00 -0.358826 -0.826228 Vib (Bot) 8 0.403677D+00 -0.393966 -0.907141 Vib (Bot) 9 0.339656D+00 -0.468961 -1.079823 Vib (Bot) 10 0.280674D+00 -0.551798 -1.270561 Vib (Bot) 11 0.245067D+00 -0.610716 -1.406225 Vib (V=0) 0.160592D+03 2.205723 5.078864 Vib (V=0) 1 0.321834D+01 0.507631 1.168864 Vib (V=0) 2 0.248015D+01 0.394478 0.908320 Vib (V=0) 3 0.206909D+01 0.315780 0.727110 Vib (V=0) 4 0.175974D+01 0.245449 0.565166 Vib (V=0) 5 0.165160D+01 0.217905 0.501744 Vib (V=0) 6 0.139651D+01 0.145045 0.333979 Vib (V=0) 7 0.116451D+01 0.066145 0.152304 Vib (V=0) 8 0.114262D+01 0.057900 0.133320 Vib (V=0) 9 0.110446D+01 0.043148 0.099352 Vib (V=0) 10 0.107339D+01 0.030758 0.070823 Vib (V=0) 11 0.105683D+01 0.024004 0.055272 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825865D+08 7.916909 18.229357 Rotational 0.860451D+06 5.934726 13.665212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031107 -0.000018109 -0.000011571 2 6 -0.000070847 0.000012142 0.000051449 3 6 0.000024250 0.000012142 0.000084132 4 6 -0.000017421 -0.000018109 -0.000028250 5 6 0.000052336 0.000043188 -0.000152277 6 1 0.000003397 0.000013049 -0.000009883 7 1 0.000015974 0.000004419 -0.000046477 8 6 0.000001379 -0.000013614 0.000052154 9 6 -0.000033150 -0.000013614 0.000040287 10 1 -0.000008020 0.000012822 0.000013156 11 6 0.000027761 -0.000047074 -0.000005533 12 8 0.000002858 0.000036083 -0.000008316 13 6 -0.000018494 -0.000047074 -0.000021430 14 8 0.000027924 0.000035297 0.000014785 15 8 -0.000031113 0.000035297 -0.000005506 16 1 -0.000001762 0.000012822 0.000015307 17 1 -0.000000209 -0.000011545 -0.000006925 18 1 -0.000010730 -0.000018289 0.000013215 19 1 0.000000339 -0.000018289 0.000017019 20 1 0.000004422 -0.000011545 -0.000005334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152277 RMS 0.000033942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088508 RMS 0.000018604 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02367 0.00225 0.00558 0.01014 0.01112 Eigenvalues --- 0.01204 0.01285 0.01423 0.01532 0.01983 Eigenvalues --- 0.02186 0.02639 0.02776 0.03379 0.04016 Eigenvalues --- 0.04131 0.04256 0.04285 0.04526 0.04667 Eigenvalues --- 0.04790 0.05223 0.06449 0.06608 0.07139 Eigenvalues --- 0.08399 0.10388 0.10936 0.11763 0.13480 Eigenvalues --- 0.14577 0.16257 0.17952 0.21733 0.23965 Eigenvalues --- 0.25309 0.25883 0.26162 0.28792 0.32560 Eigenvalues --- 0.33245 0.33812 0.34138 0.35517 0.36656 Eigenvalues --- 0.36851 0.36877 0.37026 0.37675 0.37721 Eigenvalues --- 0.41708 0.44153 0.91154 0.92135 Eigenvectors required to have negative eigenvalues: R10 R3 D57 D61 D7 1 -0.57340 -0.57340 0.14729 -0.14729 -0.14463 D35 D73 D67 D72 D66 1 0.14463 -0.12086 0.12086 -0.11064 0.11064 Angle between quadratic step and forces= 57.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018719 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.30D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65218 0.00009 0.00000 0.00009 0.00009 2.65227 R2 2.85031 0.00005 0.00000 0.00010 0.00010 2.85041 R3 4.23833 -0.00002 0.00000 0.00039 0.00039 4.23873 R4 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 R5 2.64809 0.00003 0.00000 0.00012 0.00012 2.64821 R6 2.05017 0.00001 0.00000 0.00003 0.00003 2.05019 R7 2.65218 0.00009 0.00000 0.00009 0.00009 2.65227 R8 2.05017 0.00001 0.00000 0.00003 0.00003 2.05019 R9 2.85031 0.00005 0.00000 0.00010 0.00010 2.85041 R10 4.23833 -0.00002 0.00000 0.00039 0.00039 4.23873 R11 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 R12 2.08342 -0.00001 0.00000 0.00000 0.00000 2.08341 R13 2.05946 0.00004 0.00000 0.00006 0.00006 2.05952 R14 2.64518 0.00001 0.00000 -0.00001 -0.00001 2.64516 R15 2.79923 0.00003 0.00000 0.00009 0.00009 2.79932 R16 2.04134 0.00001 0.00000 0.00003 0.00003 2.04138 R17 2.04134 0.00001 0.00000 0.00003 0.00003 2.04138 R18 2.79923 0.00003 0.00000 0.00009 0.00009 2.79932 R19 2.65013 0.00001 0.00000 0.00002 0.00002 2.65015 R20 2.27017 0.00003 0.00000 0.00003 0.00003 2.27020 R21 2.65013 0.00001 0.00000 0.00002 0.00002 2.65015 R22 2.27017 0.00003 0.00000 0.00003 0.00003 2.27020 A1 1.86033 0.00004 0.00000 0.00031 0.00031 1.86064 A2 1.69160 0.00000 0.00000 -0.00008 -0.00008 1.69151 A3 2.18064 -0.00002 0.00000 -0.00010 -0.00010 2.18054 A4 1.59320 -0.00001 0.00000 -0.00022 -0.00022 1.59298 A5 2.15484 -0.00002 0.00000 -0.00013 -0.00013 2.15471 A6 1.79625 0.00001 0.00000 0.00010 0.00010 1.79635 A7 1.90193 -0.00002 0.00000 -0.00007 -0.00007 1.90187 A8 2.18594 0.00003 0.00000 0.00015 0.00015 2.18609 A9 2.18781 -0.00001 0.00000 -0.00006 -0.00006 2.18775 A10 1.90193 -0.00002 0.00000 -0.00007 -0.00007 1.90187 A11 2.18781 -0.00001 0.00000 -0.00006 -0.00006 2.18775 A12 2.18594 0.00003 0.00000 0.00015 0.00015 2.18609 A13 1.86033 0.00004 0.00000 0.00031 0.00031 1.86064 A14 1.69160 0.00000 0.00000 -0.00008 -0.00008 1.69151 A15 2.18064 -0.00002 0.00000 -0.00010 -0.00010 2.18054 A16 1.59320 -0.00001 0.00000 -0.00022 -0.00022 1.59298 A17 2.15484 -0.00002 0.00000 -0.00013 -0.00013 2.15471 A18 1.79625 0.00001 0.00000 0.00010 0.00010 1.79635 A19 1.74844 -0.00003 0.00000 -0.00017 -0.00017 1.74828 A20 1.87944 -0.00001 0.00000 -0.00019 -0.00019 1.87925 A21 2.03885 0.00003 0.00000 0.00026 0.00026 2.03912 A22 1.87944 -0.00001 0.00000 -0.00019 -0.00019 1.87925 A23 2.03885 0.00003 0.00000 0.00026 0.00026 2.03912 A24 1.86853 -0.00001 0.00000 -0.00004 -0.00004 1.86849 A25 1.77602 0.00000 0.00000 -0.00004 -0.00004 1.77599 A26 1.74435 -0.00001 0.00000 -0.00024 -0.00024 1.74411 A27 1.65417 0.00001 0.00000 0.00028 0.00028 1.65445 A28 1.87345 0.00000 0.00000 -0.00001 -0.00001 1.87344 A29 2.21254 0.00000 0.00000 0.00001 0.00001 2.21254 A30 2.07853 0.00000 0.00000 -0.00002 -0.00002 2.07851 A31 1.77602 0.00000 0.00000 -0.00004 -0.00004 1.77599 A32 1.65417 0.00001 0.00000 0.00028 0.00028 1.65445 A33 1.74435 -0.00001 0.00000 -0.00024 -0.00024 1.74411 A34 2.21254 0.00000 0.00000 0.00001 0.00001 2.21254 A35 1.87345 0.00000 0.00000 -0.00001 -0.00001 1.87344 A36 2.07853 0.00000 0.00000 -0.00002 -0.00002 2.07851 A37 1.88358 0.00000 0.00000 0.00004 0.00004 1.88362 A38 2.27834 -0.00001 0.00000 -0.00006 -0.00006 2.27828 A39 2.12121 0.00001 0.00000 0.00002 0.00002 2.12123 A40 1.90162 0.00000 0.00000 -0.00004 -0.00004 1.90159 A41 1.88358 0.00000 0.00000 0.00004 0.00004 1.88362 A42 2.27834 -0.00001 0.00000 -0.00006 -0.00006 2.27828 A43 2.12121 0.00001 0.00000 0.00002 0.00002 2.12123 D1 0.32153 -0.00001 0.00000 -0.00030 -0.00030 0.32123 D2 -2.94589 -0.00001 0.00000 -0.00011 -0.00011 -2.94599 D3 -1.30900 0.00000 0.00000 -0.00009 -0.00009 -1.30909 D4 1.70676 0.00000 0.00000 0.00010 0.00010 1.70687 D5 3.03563 0.00000 0.00000 -0.00011 -0.00011 3.03552 D6 -0.23179 0.00000 0.00000 0.00008 0.00008 -0.23171 D7 -0.48454 0.00002 0.00000 0.00051 0.00051 -0.48402 D8 1.47733 0.00000 0.00000 0.00017 0.00017 1.47749 D9 -2.70431 0.00000 0.00000 0.00015 0.00015 -2.70416 D10 1.21910 0.00002 0.00000 0.00038 0.00038 1.21947 D11 -3.10223 0.00000 0.00000 0.00003 0.00003 -3.10219 D12 -1.00067 0.00000 0.00000 0.00001 0.00001 -1.00066 D13 3.07665 0.00002 0.00000 0.00032 0.00032 3.07697 D14 -1.24467 -0.00001 0.00000 -0.00002 -0.00002 -1.24470 D15 0.85688 -0.00001 0.00000 -0.00005 -0.00005 0.85683 D16 1.20275 0.00002 0.00000 0.00010 0.00010 1.20285 D17 -1.05082 0.00002 0.00000 0.00001 0.00001 -1.05081 D18 3.12640 0.00001 0.00000 0.00001 0.00001 3.12641 D19 -0.66268 -0.00002 0.00000 -0.00018 -0.00018 -0.66286 D20 -2.91625 -0.00002 0.00000 -0.00027 -0.00027 -2.91652 D21 1.26097 -0.00003 0.00000 -0.00027 -0.00027 1.26070 D22 -2.84119 0.00000 0.00000 0.00000 0.00000 -2.84120 D23 1.18842 0.00000 0.00000 -0.00009 -0.00009 1.18833 D24 -0.91754 0.00000 0.00000 -0.00010 -0.00010 -0.91764 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.01560 0.00001 0.00000 0.00021 0.00021 3.01581 D27 -3.01560 -0.00001 0.00000 -0.00021 -0.00021 -3.01581 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.32153 0.00001 0.00000 0.00030 0.00030 -0.32123 D30 1.30900 0.00000 0.00000 0.00009 0.00009 1.30909 D31 -3.03563 0.00000 0.00000 0.00011 0.00011 -3.03552 D32 2.94589 0.00001 0.00000 0.00011 0.00011 2.94599 D33 -1.70676 0.00000 0.00000 -0.00010 -0.00010 -1.70687 D34 0.23179 0.00000 0.00000 -0.00008 -0.00008 0.23171 D35 0.48454 -0.00002 0.00000 -0.00051 -0.00051 0.48402 D36 -1.47733 0.00000 0.00000 -0.00017 -0.00017 -1.47749 D37 2.70431 0.00000 0.00000 -0.00015 -0.00015 2.70416 D38 -1.21910 -0.00002 0.00000 -0.00038 -0.00038 -1.21947 D39 3.10223 0.00000 0.00000 -0.00003 -0.00003 3.10219 D40 1.00067 0.00000 0.00000 -0.00001 -0.00001 1.00066 D41 -3.07665 -0.00002 0.00000 -0.00032 -0.00032 -3.07697 D42 1.24467 0.00001 0.00000 0.00002 0.00002 1.24470 D43 -0.85688 0.00001 0.00000 0.00005 0.00005 -0.85683 D44 -1.20275 -0.00002 0.00000 -0.00010 -0.00010 -1.20285 D45 -3.12640 -0.00001 0.00000 -0.00001 -0.00001 -3.12641 D46 1.05082 -0.00002 0.00000 -0.00001 -0.00001 1.05081 D47 0.66268 0.00002 0.00000 0.00018 0.00018 0.66286 D48 -1.26097 0.00003 0.00000 0.00027 0.00027 -1.26070 D49 2.91625 0.00002 0.00000 0.00027 0.00027 2.91652 D50 2.84119 0.00000 0.00000 0.00000 0.00000 2.84120 D51 0.91754 0.00000 0.00000 0.00010 0.00010 0.91764 D52 -1.18842 0.00000 0.00000 0.00009 0.00009 -1.18833 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.83561 0.00001 0.00000 0.00034 0.00034 1.83595 D55 -1.82325 0.00001 0.00000 0.00028 0.00028 -1.82297 D56 1.82325 -0.00001 0.00000 -0.00028 -0.00028 1.82297 D57 -2.62432 0.00000 0.00000 0.00006 0.00006 -2.62427 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.83561 -0.00001 0.00000 -0.00034 -0.00034 -1.83595 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.62432 0.00000 0.00000 -0.00006 -0.00006 2.62427 D62 1.76953 0.00000 0.00000 -0.00008 -0.00008 1.76945 D63 -1.35995 -0.00001 0.00000 -0.00050 -0.00050 -1.36045 D64 -0.07621 0.00001 0.00000 0.00006 0.00006 -0.07615 D65 3.07750 -0.00001 0.00000 -0.00037 -0.00037 3.07713 D66 -2.74732 0.00001 0.00000 0.00010 0.00010 -2.74722 D67 0.40639 -0.00001 0.00000 -0.00033 -0.00033 0.40606 D68 -1.76953 0.00000 0.00000 0.00008 0.00008 -1.76945 D69 1.35995 0.00001 0.00000 0.00050 0.00050 1.36045 D70 0.07621 -0.00001 0.00000 -0.00006 -0.00006 0.07615 D71 -3.07750 0.00001 0.00000 0.00037 0.00037 -3.07713 D72 2.74732 -0.00001 0.00000 -0.00010 -0.00010 2.74722 D73 -0.40639 0.00001 0.00000 0.00033 0.00033 -0.40606 D74 -0.12541 0.00001 0.00000 0.00010 0.00010 -0.12531 D75 3.02699 0.00000 0.00000 -0.00028 -0.00028 3.02671 D76 0.12541 -0.00001 0.00000 -0.00010 -0.00010 0.12531 D77 -3.02699 0.00000 0.00000 0.00028 0.00028 -3.02671 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.316200D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,9) 2.2428 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0846 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4013 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0849 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0001 ! ! R8 R(3,18) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R10 R(4,8) 2.2428 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0846 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1025 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3998 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4813 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0802 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0802 -DE/DX = 0.0 ! ! R18 R(9,11) 1.4813 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4024 -DE/DX = 0.0 ! ! R20 R(11,15) 1.2013 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4024 -DE/DX = 0.0 ! ! R22 R(13,14) 1.2013 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5888 -DE/DX = 0.0 ! ! A2 A(2,1,9) 96.9214 -DE/DX = 0.0 ! ! A3 A(2,1,20) 124.9415 -DE/DX = 0.0 ! ! A4 A(5,1,9) 91.2835 -DE/DX = 0.0 ! ! A5 A(5,1,20) 123.463 -DE/DX = 0.0 ! ! A6 A(9,1,20) 102.9175 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9727 -DE/DX = 0.0 ! ! A8 A(1,2,19) 125.2449 -DE/DX = 0.0 ! ! A9 A(3,2,19) 125.3524 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9727 -DE/DX = 0.0 ! ! A11 A(2,3,18) 125.3524 -DE/DX = 0.0 ! ! A12 A(4,3,18) 125.2449 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.5888 -DE/DX = 0.0 ! ! A14 A(3,4,8) 96.9214 -DE/DX = 0.0 ! ! A15 A(3,4,17) 124.9415 -DE/DX = 0.0 ! ! A16 A(5,4,8) 91.2835 -DE/DX = 0.0 ! ! A17 A(5,4,17) 123.463 -DE/DX = 0.0 ! ! A18 A(8,4,17) 102.9175 -DE/DX = 0.0 ! ! A19 A(1,5,4) 100.1785 -DE/DX = 0.0 ! ! A20 A(1,5,6) 107.684 -DE/DX = 0.0 ! ! A21 A(1,5,7) 116.8177 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.684 -DE/DX = 0.0 ! ! A23 A(4,5,7) 116.8177 -DE/DX = 0.0 ! ! A24 A(6,5,7) 107.0587 -DE/DX = 0.0 ! ! A25 A(4,8,9) 101.7586 -DE/DX = 0.0 ! ! A26 A(4,8,13) 99.9438 -DE/DX = 0.0 ! ! A27 A(4,8,16) 94.7769 -DE/DX = 0.0 ! ! A28 A(9,8,13) 107.3407 -DE/DX = 0.0 ! ! A29 A(9,8,16) 126.769 -DE/DX = 0.0 ! ! A30 A(13,8,16) 119.0911 -DE/DX = 0.0 ! ! A31 A(1,9,8) 101.7586 -DE/DX = 0.0 ! ! A32 A(1,9,10) 94.7769 -DE/DX = 0.0 ! ! A33 A(1,9,11) 99.9438 -DE/DX = 0.0 ! ! A34 A(8,9,10) 126.769 -DE/DX = 0.0 ! ! A35 A(8,9,11) 107.3407 -DE/DX = 0.0 ! ! A36 A(10,9,11) 119.0911 -DE/DX = 0.0 ! ! A37 A(9,11,12) 107.921 -DE/DX = 0.0 ! ! A38 A(9,11,15) 130.5392 -DE/DX = 0.0 ! ! A39 A(12,11,15) 121.5362 -DE/DX = 0.0 ! ! A40 A(11,12,13) 108.955 -DE/DX = 0.0 ! ! A41 A(8,13,12) 107.921 -DE/DX = 0.0 ! ! A42 A(8,13,14) 130.5392 -DE/DX = 0.0 ! ! A43 A(12,13,14) 121.5362 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 18.4225 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) -168.7868 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -75.0004 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) 97.7903 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 173.9286 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -13.2807 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -27.762 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 84.6445 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -154.9454 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 69.849 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) -177.7445 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -57.3344 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) 176.2789 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -71.3146 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 49.0955 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 68.9125 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) -60.2075 -DE/DX = 0.0 ! ! D18 D(2,1,9,11) 179.1296 -DE/DX = 0.0 ! ! D19 D(5,1,9,8) -37.9687 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) -167.0887 -DE/DX = 0.0 ! ! D21 D(5,1,9,11) 72.2484 -DE/DX = 0.0 ! ! D22 D(20,1,9,8) -162.7884 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) 68.0915 -DE/DX = 0.0 ! ! D24 D(20,1,9,11) -52.5714 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 172.781 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -172.781 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -18.4225 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 75.0004 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -173.9286 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 168.7868 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -97.7903 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 13.2807 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 27.762 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -84.6445 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 154.9454 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -69.849 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) 177.7445 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 57.3344 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) -176.2789 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 71.3146 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -49.0955 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) -68.9125 -DE/DX = 0.0 ! ! D45 D(3,4,8,13) -179.1296 -DE/DX = 0.0 ! ! D46 D(3,4,8,16) 60.2075 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) 37.9687 -DE/DX = 0.0 ! ! D48 D(5,4,8,13) -72.2484 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) 167.0887 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) 162.7884 -DE/DX = 0.0 ! ! D51 D(17,4,8,13) 52.5714 -DE/DX = 0.0 ! ! D52 D(17,4,8,16) -68.0915 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) 105.1729 -DE/DX = 0.0 ! ! D55 D(4,8,9,11) -104.4644 -DE/DX = 0.0 ! ! D56 D(13,8,9,1) 104.4644 -DE/DX = 0.0 ! ! D57 D(13,8,9,10) -150.3627 -DE/DX = 0.0 ! ! D58 D(13,8,9,11) 0.0 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) -105.1729 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) 0.0 -DE/DX = 0.0 ! ! D61 D(16,8,9,11) 150.3627 -DE/DX = 0.0 ! ! D62 D(4,8,13,12) 101.3865 -DE/DX = 0.0 ! ! D63 D(4,8,13,14) -77.9192 -DE/DX = 0.0 ! ! D64 D(9,8,13,12) -4.3665 -DE/DX = 0.0 ! ! D65 D(9,8,13,14) 176.3278 -DE/DX = 0.0 ! ! D66 D(16,8,13,12) -157.4099 -DE/DX = 0.0 ! ! D67 D(16,8,13,14) 23.2844 -DE/DX = 0.0 ! ! D68 D(1,9,11,12) -101.3865 -DE/DX = 0.0 ! ! D69 D(1,9,11,15) 77.9192 -DE/DX = 0.0 ! ! D70 D(8,9,11,12) 4.3665 -DE/DX = 0.0 ! ! D71 D(8,9,11,15) -176.3278 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 157.4099 -DE/DX = 0.0 ! ! D73 D(10,9,11,15) -23.2844 -DE/DX = 0.0 ! ! D74 D(9,11,12,13) -7.1855 -DE/DX = 0.0 ! ! D75 D(15,11,12,13) 173.4336 -DE/DX = 0.0 ! ! D76 D(11,12,13,8) 7.1855 -DE/DX = 0.0 ! ! 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LONDON, 1891 Job cpu time: 0 days 0 hours 13 minutes 47.1 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 17:12:34 2019.