Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567529/Gau-21144.inp" -scrdir="/scratch/webmo-5066/567529/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21145. 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 28-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #N M062X/cc-pVTZ OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ ---------------------------------------------------------------------- 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ----------------------- 8. Endo TState (C9H8O3) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 5 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 C 2 B11 3 A10 4 D9 0 C 12 B12 2 A11 3 D10 0 C 13 B13 12 A12 2 D11 0 O 14 B14 13 A13 12 D12 0 C 12 B15 13 A14 14 D13 0 O 16 B16 12 A15 13 D14 0 O 14 B17 13 A16 12 D15 0 H 13 B18 12 A17 16 D16 0 H 12 B19 13 A18 14 D17 0 Variables: B1 1.50376 B2 1.39349 B3 1.4106 B4 1.39349 B5 1.08487 B6 1.08404 B7 1.08404 B8 1.08487 B9 1.10159 B10 1.08979 B11 2.27908 B12 1.38466 B13 1.47474 B14 1.40383 B15 1.47474 B16 1.20104 B17 1.20104 B18 1.08177 B19 1.08177 A1 107.33781 A2 109.05285 A3 109.05285 A4 124.56233 A5 125.28712 A6 125.28712 A7 124.56233 A8 107.21986 A9 116.26097 A10 98.57724 A11 101.84618 A12 107.68039 A13 107.66888 A14 107.68039 A15 130.72734 A16 130.72734 A17 127.79441 A18 127.79441 D1 15.65321 D2 0. D3 -174.66246 D4 12.33845 D5 -171.3477 D6 174.66246 D7 88.44478 D8 -150.38352 D9 -74.23279 D10 68.34892 D11 -100.86051 D12 4.97385 D13 0. D14 175.54181 D15 -175.54181 D16 -157.94027 D17 157.94027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5038 estimate D2E/DX2 ! ! R2 R(1,5) 1.5038 estimate D2E/DX2 ! ! R3 R(1,10) 1.1016 estimate D2E/DX2 ! ! R4 R(1,11) 1.0898 estimate D2E/DX2 ! ! R5 R(2,3) 1.3935 estimate D2E/DX2 ! ! R6 R(2,9) 1.0849 estimate D2E/DX2 ! ! R7 R(2,12) 2.2791 estimate D2E/DX2 ! ! R8 R(3,4) 1.4106 estimate D2E/DX2 ! ! R9 R(3,8) 1.084 estimate D2E/DX2 ! ! R10 R(4,5) 1.3935 estimate D2E/DX2 ! ! R11 R(4,7) 1.084 estimate D2E/DX2 ! ! R12 R(5,6) 1.0849 estimate D2E/DX2 ! ! R13 R(5,13) 2.2791 estimate D2E/DX2 ! ! R14 R(12,13) 1.3847 estimate D2E/DX2 ! ! R15 R(12,16) 1.4747 estimate D2E/DX2 ! ! R16 R(12,20) 1.0818 estimate D2E/DX2 ! ! R17 R(13,14) 1.4747 estimate D2E/DX2 ! ! R18 R(13,19) 1.0818 estimate D2E/DX2 ! ! R19 R(14,15) 1.4038 estimate D2E/DX2 ! ! R20 R(14,18) 1.201 estimate D2E/DX2 ! ! R21 R(15,16) 1.4038 estimate D2E/DX2 ! ! R22 R(16,17) 1.201 estimate D2E/DX2 ! ! A1 A(2,1,5) 100.9825 estimate D2E/DX2 ! ! A2 A(2,1,10) 107.2199 estimate D2E/DX2 ! ! A3 A(2,1,11) 116.261 estimate D2E/DX2 ! ! A4 A(5,1,10) 107.2199 estimate D2E/DX2 ! ! A5 A(5,1,11) 116.261 estimate D2E/DX2 ! ! A6 A(10,1,11) 108.2033 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.3378 estimate D2E/DX2 ! ! A8 A(1,2,9) 124.3931 estimate D2E/DX2 ! ! A9 A(1,2,12) 87.3449 estimate D2E/DX2 ! ! A10 A(3,2,9) 124.5623 estimate D2E/DX2 ! ! A11 A(3,2,12) 98.5772 estimate D2E/DX2 ! ! A12 A(9,2,12) 102.0403 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.0528 estimate D2E/DX2 ! ! A14 A(2,3,8) 125.2871 estimate D2E/DX2 ! ! A15 A(4,3,8) 125.2554 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.0529 estimate D2E/DX2 ! ! A17 A(3,4,7) 125.2554 estimate D2E/DX2 ! ! A18 A(5,4,7) 125.2871 estimate D2E/DX2 ! ! A19 A(1,5,4) 107.3378 estimate D2E/DX2 ! ! A20 A(1,5,6) 124.3931 estimate D2E/DX2 ! ! A21 A(1,5,13) 87.3449 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.5623 estimate D2E/DX2 ! ! A23 A(4,5,13) 98.5772 estimate D2E/DX2 ! ! A24 A(6,5,13) 102.0403 estimate D2E/DX2 ! ! A25 A(2,12,13) 101.8462 estimate D2E/DX2 ! ! A26 A(2,12,16) 96.5084 estimate D2E/DX2 ! ! A27 A(2,12,20) 91.3983 estimate D2E/DX2 ! ! A28 A(13,12,16) 107.6804 estimate D2E/DX2 ! ! A29 A(13,12,20) 127.7944 estimate D2E/DX2 ! ! A30 A(16,12,20) 120.7739 estimate D2E/DX2 ! ! A31 A(5,13,12) 101.8462 estimate D2E/DX2 ! ! A32 A(5,13,14) 96.5084 estimate D2E/DX2 ! ! A33 A(5,13,19) 91.3983 estimate D2E/DX2 ! ! A34 A(12,13,14) 107.6804 estimate D2E/DX2 ! ! A35 A(12,13,19) 127.7944 estimate D2E/DX2 ! ! A36 A(14,13,19) 120.7739 estimate D2E/DX2 ! ! A37 A(13,14,15) 107.6689 estimate D2E/DX2 ! ! A38 A(13,14,18) 130.7273 estimate D2E/DX2 ! ! A39 A(15,14,18) 121.6018 estimate D2E/DX2 ! ! A40 A(14,15,16) 108.6272 estimate D2E/DX2 ! ! A41 A(12,16,15) 107.6689 estimate D2E/DX2 ! ! A42 A(12,16,17) 130.7273 estimate D2E/DX2 ! ! A43 A(15,16,17) 121.6018 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -23.6327 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 177.3135 estimate D2E/DX2 ! ! D3 D(5,1,2,12) 74.527 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 88.4448 estimate D2E/DX2 ! ! D5 D(10,1,2,9) -70.609 estimate D2E/DX2 ! ! D6 D(10,1,2,12) -173.3955 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -150.3835 estimate D2E/DX2 ! ! D8 D(11,1,2,9) 50.5627 estimate D2E/DX2 ! ! D9 D(11,1,2,12) -52.2238 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 23.6327 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -177.3135 estimate D2E/DX2 ! ! D12 D(2,1,5,13) -74.527 estimate D2E/DX2 ! ! D13 D(10,1,5,4) -88.4448 estimate D2E/DX2 ! ! D14 D(10,1,5,6) 70.609 estimate D2E/DX2 ! ! D15 D(10,1,5,13) 173.3955 estimate D2E/DX2 ! ! D16 D(11,1,5,4) 150.3835 estimate D2E/DX2 ! ! D17 D(11,1,5,6) -50.5627 estimate D2E/DX2 ! ! D18 D(11,1,5,13) 52.2238 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 15.6532 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -171.3477 estimate D2E/DX2 ! ! D21 D(9,2,3,4) 174.6625 estimate D2E/DX2 ! ! D22 D(9,2,3,8) -12.3384 estimate D2E/DX2 ! ! D23 D(12,2,3,4) -74.2328 estimate D2E/DX2 ! ! D24 D(12,2,3,8) 98.7663 estimate D2E/DX2 ! ! D25 D(1,2,12,13) -38.7909 estimate D2E/DX2 ! ! D26 D(1,2,12,16) -148.44 estimate D2E/DX2 ! ! D27 D(1,2,12,20) 90.3679 estimate D2E/DX2 ! ! D28 D(3,2,12,13) 68.3489 estimate D2E/DX2 ! ! D29 D(3,2,12,16) -41.3002 estimate D2E/DX2 ! ! D30 D(3,2,12,20) -162.4922 estimate D2E/DX2 ! ! D31 D(9,2,12,13) -163.4229 estimate D2E/DX2 ! ! D32 D(9,2,12,16) 86.928 estimate D2E/DX2 ! ! D33 D(9,2,12,20) -34.2641 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D35 D(2,3,4,7) 173.0018 estimate D2E/DX2 ! ! D36 D(8,3,4,5) -173.0018 estimate D2E/DX2 ! ! D37 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -15.6532 estimate D2E/DX2 ! ! D39 D(3,4,5,6) -174.6625 estimate D2E/DX2 ! ! D40 D(3,4,5,13) 74.2328 estimate D2E/DX2 ! ! D41 D(7,4,5,1) 171.3477 estimate D2E/DX2 ! ! D42 D(7,4,5,6) 12.3384 estimate D2E/DX2 ! ! D43 D(7,4,5,13) -98.7663 estimate D2E/DX2 ! ! D44 D(1,5,13,12) 38.7909 estimate D2E/DX2 ! ! D45 D(1,5,13,14) 148.44 estimate D2E/DX2 ! ! D46 D(1,5,13,19) -90.3679 estimate D2E/DX2 ! ! D47 D(4,5,13,12) -68.3489 estimate D2E/DX2 ! ! D48 D(4,5,13,14) 41.3002 estimate D2E/DX2 ! ! D49 D(4,5,13,19) 162.4922 estimate D2E/DX2 ! ! D50 D(6,5,13,12) 163.4229 estimate D2E/DX2 ! ! D51 D(6,5,13,14) -86.928 estimate D2E/DX2 ! ! D52 D(6,5,13,19) 34.2641 estimate D2E/DX2 ! ! D53 D(2,12,13,5) 0.0 estimate D2E/DX2 ! ! D54 D(2,12,13,14) -100.8605 estimate D2E/DX2 ! ! D55 D(2,12,13,19) 101.1992 estimate D2E/DX2 ! ! D56 D(16,12,13,5) 100.8605 estimate D2E/DX2 ! ! D57 D(16,12,13,14) 0.0 estimate D2E/DX2 ! ! D58 D(16,12,13,19) -157.9403 estimate D2E/DX2 ! ! D59 D(20,12,13,5) -101.1992 estimate D2E/DX2 ! ! D60 D(20,12,13,14) 157.9403 estimate D2E/DX2 ! ! D61 D(20,12,13,19) 0.0 estimate D2E/DX2 ! ! D62 D(2,12,16,15) 99.6946 estimate D2E/DX2 ! ! D63 D(2,12,16,17) -79.7897 estimate D2E/DX2 ! ! D64 D(13,12,16,15) -4.9738 estimate D2E/DX2 ! ! D65 D(13,12,16,17) 175.5418 estimate D2E/DX2 ! ! D66 D(20,12,16,15) -164.7663 estimate D2E/DX2 ! ! D67 D(20,12,16,17) 15.7493 estimate D2E/DX2 ! ! D68 D(5,13,14,15) -99.6946 estimate D2E/DX2 ! ! D69 D(5,13,14,18) 79.7897 estimate D2E/DX2 ! ! D70 D(12,13,14,15) 4.9738 estimate D2E/DX2 ! ! D71 D(12,13,14,18) -175.5418 estimate D2E/DX2 ! ! D72 D(19,13,14,15) 164.7663 estimate D2E/DX2 ! ! D73 D(19,13,14,18) -15.7493 estimate D2E/DX2 ! ! D74 D(13,14,15,16) -8.1408 estimate D2E/DX2 ! ! D75 D(18,14,15,16) 172.318 estimate D2E/DX2 ! ! D76 D(14,15,16,12) 8.1408 estimate D2E/DX2 ! ! D77 D(14,15,16,17) -172.318 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 1.503757 3 6 0 1.330178 0.000000 1.919025 4 6 0 2.152331 0.359749 0.830711 5 6 0 1.352412 0.591774 -0.286480 6 1 0 1.730653 0.803081 -1.281082 7 1 0 3.218806 0.545795 0.886839 8 1 0 1.667252 -0.133117 2.940687 9 1 0 -0.836059 -0.320033 2.116567 10 1 0 0.028558 -1.051828 -0.326115 11 1 0 -0.849626 0.482978 -0.482188 12 6 0 -0.323128 2.253587 1.398183 13 6 0 0.483907 2.606721 0.329881 14 6 0 1.733223 3.166561 0.878197 15 8 0 1.686033 3.026933 2.274264 16 6 0 0.404091 2.584974 2.637616 17 8 0 0.063985 2.517795 3.787531 18 8 0 2.678341 3.661757 0.326814 19 1 0 0.182419 2.817798 -0.687363 20 1 0 -1.397397 2.126519 1.403896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503757 0.000000 3 C 2.334958 1.393493 0.000000 4 C 2.334958 2.283624 1.410596 0.000000 5 C 1.503757 2.320380 2.283624 1.393493 0.000000 6 H 2.298102 3.375712 3.323553 2.198642 1.084874 7 H 3.383059 3.322528 2.220409 1.084035 2.205044 8 H 3.383059 2.205044 1.084035 2.220409 3.322528 9 H 2.298102 1.084874 2.198642 3.323553 3.375712 10 H 1.101593 2.110826 2.800216 2.800216 2.110826 11 H 1.089788 2.213394 3.278817 3.278817 2.213394 12 C 2.671700 2.279082 2.843124 3.168051 2.899508 13 C 2.671700 2.899508 3.168051 2.843124 2.279082 14 C 3.715158 3.663673 3.357511 2.838328 2.851494 15 O 4.144551 3.549466 3.068411 3.068411 3.549466 16 C 3.715158 2.851494 2.838327 3.357511 3.663672 17 O 4.548492 3.399855 3.381398 4.214397 4.686915 18 O 4.548492 4.686915 4.214397 3.381399 3.399855 19 H 2.906154 3.574111 4.006319 3.496729 2.546522 20 H 2.906153 2.546522 3.496728 4.006319 3.574111 6 7 8 9 10 6 H 0.000000 7 H 2.642097 0.000000 8 H 4.324792 2.662054 0.000000 9 H 4.403796 4.324792 2.642097 0.000000 10 H 2.692542 3.768467 3.768467 2.692542 0.000000 11 H 2.720026 4.293055 4.293055 2.720026 1.775160 12 C 3.674295 3.965265 3.469480 2.720789 3.744683 13 C 2.720789 3.469480 3.965265 3.674295 3.744683 14 C 3.201333 3.012548 3.891798 4.504565 4.706491 15 O 4.193804 3.229611 3.229611 4.193804 5.113265 16 C 4.504565 3.891798 3.012548 3.201332 4.706490 17 O 5.604362 4.717594 3.211689 3.414010 5.446609 18 O 3.414011 3.211689 4.717594 5.604362 5.446609 19 H 2.609333 4.106064 4.906666 4.329584 3.889495 20 H 4.329584 4.906666 4.106063 2.609332 3.889495 11 12 13 14 15 11 H 0.000000 12 C 2.635916 0.000000 13 C 2.635916 1.384658 0.000000 14 C 3.965271 2.309217 1.474741 0.000000 15 O 4.527615 2.324287 2.324287 1.403826 0.000000 16 C 3.965271 1.474741 2.309217 2.280436 1.403826 17 O 4.817226 2.434882 3.484191 3.416355 2.276014 18 O 4.817227 3.484191 2.434882 1.201037 2.276014 19 H 2.560976 2.218876 1.081773 2.231055 3.328037 20 H 2.560975 1.081773 2.218876 3.340483 3.328037 16 17 18 19 20 16 C 0.000000 17 O 1.201037 0.000000 18 O 3.416355 4.485540 0.000000 19 H 3.340483 4.486502 2.823199 0.000000 20 H 2.231055 2.823199 4.486502 2.710544 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 -0.588980 -2.280259 0.000000 2 6 0 0.088109 -1.604393 1.160190 3 6 0 1.317223 -1.130922 0.705298 4 6 0 1.317223 -1.130922 -0.705298 5 6 0 0.088109 -1.604393 -1.160190 6 1 0 -0.153900 -1.786678 -2.201898 7 1 0 2.098340 -0.714448 -1.331027 8 1 0 2.098340 -0.714448 1.331027 9 1 0 -0.153900 -1.786678 2.201898 10 1 0 -0.262922 -3.332492 0.000000 11 1 0 -1.678607 -2.261497 0.000000 12 6 0 -1.177850 0.232089 0.692329 13 6 0 -1.177850 0.232089 -0.692329 14 6 0 -0.191975 1.233242 -1.140218 15 8 0 0.459461 1.729489 0.000000 16 6 0 -0.191975 1.233242 1.140218 17 8 0 0.088109 1.618498 2.242770 18 8 0 0.088109 1.618498 -2.242770 19 1 0 -1.962491 -0.107142 -1.355272 20 1 0 -1.962491 -0.107142 1.355272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3759397 1.1210536 0.8240059 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 710.8904861481 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. NBasis= 472 RedAO= T EigKep= 3.79D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (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(RM062X) = -573.362567979 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0061 ********************************************************************** 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') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (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 -- -19.68651 -19.62933 -19.62933 -10.68981 -10.68979 Alpha occ. eigenvalues -- -10.59012 -10.59010 -10.58739 -10.58655 -10.57673 Alpha occ. eigenvalues -- -10.57070 -10.56998 -1.25567 -1.18954 -1.14693 Alpha occ. eigenvalues -- -1.00814 -0.92880 -0.83626 -0.83580 -0.78049 Alpha occ. eigenvalues -- -0.70753 -0.66994 -0.66931 -0.63783 -0.62434 Alpha occ. eigenvalues -- -0.58937 -0.58148 -0.54899 -0.53794 -0.52480 Alpha occ. eigenvalues -- -0.51005 -0.48685 -0.48090 -0.48001 -0.47021 Alpha occ. eigenvalues -- -0.46464 -0.45110 -0.40910 -0.39770 -0.38317 Alpha occ. eigenvalues -- -0.35821 -0.33370 -0.31524 Alpha virt. eigenvalues -- -0.04265 -0.02262 0.03985 0.04968 0.07603 Alpha virt. eigenvalues -- 0.08051 0.09252 0.09911 0.11166 0.11187 Alpha virt. eigenvalues -- 0.13169 0.13895 0.16045 0.16837 0.19112 Alpha virt. eigenvalues -- 0.19143 0.20137 0.22639 0.23276 0.23586 Alpha virt. eigenvalues -- 0.25556 0.27556 0.27732 0.29212 0.29353 Alpha virt. eigenvalues -- 0.31934 0.32888 0.34252 0.35440 0.35494 Alpha virt. eigenvalues -- 0.36833 0.37886 0.38445 0.40375 0.41542 Alpha virt. eigenvalues -- 0.41895 0.42132 0.42997 0.43401 0.44683 Alpha virt. eigenvalues -- 0.44742 0.45542 0.46147 0.46953 0.47745 Alpha virt. eigenvalues -- 0.48175 0.49545 0.49721 0.50728 0.51069 Alpha virt. eigenvalues -- 0.52843 0.53464 0.54727 0.55732 0.58240 Alpha virt. eigenvalues -- 0.58439 0.58564 0.59430 0.61382 0.61878 Alpha virt. eigenvalues -- 0.65254 0.65405 0.67134 0.67496 0.69148 Alpha virt. eigenvalues -- 0.69762 0.72145 0.72574 0.73624 0.76747 Alpha virt. eigenvalues -- 0.79209 0.79862 0.80925 0.81362 0.83749 Alpha virt. eigenvalues -- 0.85580 0.87431 0.87918 0.88262 0.88749 Alpha virt. eigenvalues -- 0.90315 0.92812 0.94117 0.94555 0.96363 Alpha virt. eigenvalues -- 0.97528 0.99787 1.00719 1.01171 1.03032 Alpha virt. eigenvalues -- 1.03783 1.03902 1.05338 1.06306 1.06740 Alpha virt. eigenvalues -- 1.07152 1.09550 1.11127 1.11738 1.14001 Alpha virt. eigenvalues -- 1.14981 1.15110 1.15638 1.17016 1.17707 Alpha virt. eigenvalues -- 1.18411 1.19456 1.22035 1.22374 1.23897 Alpha virt. eigenvalues -- 1.24804 1.25278 1.26420 1.26467 1.27758 Alpha virt. eigenvalues -- 1.29197 1.31229 1.31540 1.34285 1.35086 Alpha virt. eigenvalues -- 1.36143 1.36830 1.37553 1.39764 1.39773 Alpha virt. eigenvalues -- 1.41871 1.42700 1.42709 1.44656 1.44658 Alpha virt. eigenvalues -- 1.48107 1.50058 1.51881 1.55249 1.56616 Alpha virt. eigenvalues -- 1.58512 1.61431 1.61570 1.64659 1.65258 Alpha virt. eigenvalues -- 1.68901 1.69638 1.71515 1.73059 1.76048 Alpha virt. eigenvalues -- 1.76489 1.77600 1.78430 1.79081 1.83743 Alpha virt. eigenvalues -- 1.85695 1.89656 1.93043 1.95579 2.02533 Alpha virt. eigenvalues -- 2.04121 2.06720 2.07223 2.10381 2.10507 Alpha virt. eigenvalues -- 2.14511 2.18452 2.19431 2.19805 2.21230 Alpha virt. eigenvalues -- 2.23826 2.24017 2.27632 2.28128 2.30838 Alpha virt. eigenvalues -- 2.32596 2.35421 2.36842 2.38603 2.38716 Alpha virt. eigenvalues -- 2.40979 2.42155 2.43385 2.44256 2.48133 Alpha virt. eigenvalues -- 2.50092 2.50525 2.52612 2.52646 2.53400 Alpha virt. eigenvalues -- 2.54679 2.56317 2.58768 2.59777 2.61149 Alpha virt. eigenvalues -- 2.61256 2.64706 2.65197 2.66140 2.67170 Alpha virt. eigenvalues -- 2.68389 2.71757 2.72688 2.76136 2.76333 Alpha virt. eigenvalues -- 2.76419 2.78032 2.78746 2.79449 2.81429 Alpha virt. eigenvalues -- 2.81952 2.83741 2.85422 2.87781 2.88754 Alpha virt. eigenvalues -- 2.88794 2.89435 2.90876 2.92433 2.93296 Alpha virt. eigenvalues -- 2.93857 2.95277 2.97542 2.98445 2.98770 Alpha virt. eigenvalues -- 3.01084 3.02566 3.03556 3.04992 3.05386 Alpha virt. eigenvalues -- 3.05435 3.05791 3.07829 3.09690 3.10143 Alpha virt. eigenvalues -- 3.11503 3.12042 3.12632 3.15710 3.16032 Alpha virt. eigenvalues -- 3.16185 3.16515 3.19641 3.20000 3.21724 Alpha virt. eigenvalues -- 3.22074 3.22725 3.23341 3.23656 3.24794 Alpha virt. eigenvalues -- 3.28200 3.28716 3.29447 3.30998 3.31250 Alpha virt. eigenvalues -- 3.33292 3.33935 3.35159 3.35727 3.38029 Alpha virt. eigenvalues -- 3.38223 3.38879 3.39236 3.40197 3.42722 Alpha virt. eigenvalues -- 3.44920 3.44926 3.45996 3.49233 3.49827 Alpha virt. eigenvalues -- 3.52450 3.55873 3.56036 3.56525 3.57170 Alpha virt. eigenvalues -- 3.57287 3.59881 3.61747 3.62423 3.63825 Alpha virt. eigenvalues -- 3.65022 3.65757 3.66613 3.68740 3.69841 Alpha virt. eigenvalues -- 3.72774 3.73776 3.74574 3.77222 3.78166 Alpha virt. eigenvalues -- 3.78970 3.81004 3.82925 3.84511 3.86499 Alpha virt. eigenvalues -- 3.86911 3.87271 3.90592 3.91010 3.91628 Alpha virt. eigenvalues -- 3.93734 3.95889 3.97358 3.97992 3.99207 Alpha virt. eigenvalues -- 4.00272 4.01575 4.01835 4.04053 4.06615 Alpha virt. eigenvalues -- 4.08855 4.09641 4.10041 4.11542 4.12468 Alpha virt. eigenvalues -- 4.13592 4.16306 4.19094 4.19214 4.20420 Alpha virt. eigenvalues -- 4.22188 4.23367 4.23543 4.24374 4.24849 Alpha virt. eigenvalues -- 4.26357 4.27929 4.28425 4.29726 4.29978 Alpha virt. eigenvalues -- 4.30201 4.31884 4.35562 4.36217 4.37200 Alpha virt. eigenvalues -- 4.43863 4.44415 4.45691 4.49039 4.50838 Alpha virt. eigenvalues -- 4.50913 4.52302 4.54760 4.58371 4.61077 Alpha virt. eigenvalues -- 4.63735 4.64332 4.64911 4.70400 4.70743 Alpha virt. eigenvalues -- 4.76802 4.76969 4.79841 4.83159 4.86010 Alpha virt. eigenvalues -- 4.90065 4.93044 4.93132 4.98491 5.00019 Alpha virt. eigenvalues -- 5.00710 5.04724 5.07294 5.10394 5.11500 Alpha virt. eigenvalues -- 5.12353 5.13562 5.13748 5.16696 5.18348 Alpha virt. eigenvalues -- 5.20233 5.20919 5.21475 5.26851 5.28259 Alpha virt. eigenvalues -- 5.32695 5.33148 5.33516 5.39744 5.41940 Alpha virt. eigenvalues -- 5.43115 5.46378 5.51854 5.53602 5.60451 Alpha virt. eigenvalues -- 5.61303 5.62147 5.68263 5.69741 5.72967 Alpha virt. eigenvalues -- 5.76271 5.76415 5.84767 5.86784 5.92520 Alpha virt. eigenvalues -- 5.93959 6.01521 6.06930 6.09399 6.20737 Alpha virt. eigenvalues -- 6.21661 6.24923 6.26546 6.29432 6.37011 Alpha virt. eigenvalues -- 6.37697 6.42209 6.43341 6.56254 6.66670 Alpha virt. eigenvalues -- 6.70150 6.75524 6.81114 6.82774 6.87918 Alpha virt. eigenvalues -- 6.94206 7.02399 7.03505 7.08643 7.19168 Alpha virt. eigenvalues -- 7.29108 7.33633 9.12747 10.25744 10.46963 Alpha virt. eigenvalues -- 11.23329 11.51226 11.89138 12.74184 13.12078 Alpha virt. eigenvalues -- 13.29597 13.34190 13.71183 14.14667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100728 0.309420 -0.065668 -0.065668 0.309420 -0.030175 2 C 0.309420 5.228200 0.432740 -0.087360 -0.109152 0.005684 3 C -0.065668 0.432740 5.188999 0.425609 -0.087360 0.005759 4 C -0.065668 -0.087360 0.425609 5.188999 0.432740 -0.037537 5 C 0.309420 -0.109152 -0.087360 0.432740 5.228200 0.401247 6 H -0.030175 0.005684 0.005759 -0.037537 0.401247 0.479686 7 H 0.006047 0.006722 -0.036781 0.400876 -0.040690 -0.002225 8 H 0.006047 -0.040690 0.400876 -0.036781 0.006722 -0.000190 9 H -0.030175 0.401247 -0.037537 0.005759 0.005684 -0.000122 10 H 0.379106 -0.024995 -0.003384 -0.003384 -0.024995 -0.000399 11 H 0.436047 -0.043081 0.007058 0.007058 -0.043081 -0.002024 12 C -0.040391 0.073361 0.031397 -0.062260 -0.023462 0.002861 13 C -0.040391 -0.023462 -0.062260 0.031397 0.073361 -0.011457 14 C 0.003181 0.003722 0.007404 -0.016411 -0.011637 0.000463 15 O -0.000067 -0.001973 0.003697 0.003697 -0.001973 0.000233 16 C 0.003181 -0.011637 -0.016411 0.007404 0.003722 -0.000240 17 O 0.000626 -0.002052 -0.004303 0.000210 -0.000197 0.000001 18 O 0.000626 -0.000197 0.000210 -0.004303 -0.002052 0.001671 19 H -0.004320 0.001623 0.000710 -0.000148 -0.008870 -0.000098 20 H -0.004320 -0.008870 -0.000148 0.000710 0.001623 -0.000125 7 8 9 10 11 12 1 C 0.006047 0.006047 -0.030175 0.379106 0.436047 -0.040391 2 C 0.006722 -0.040690 0.401247 -0.024995 -0.043081 0.073361 3 C -0.036781 0.400876 -0.037537 -0.003384 0.007058 0.031397 4 C 0.400876 -0.036781 0.005759 -0.003384 0.007058 -0.062260 5 C -0.040690 0.006722 0.005684 -0.024995 -0.043081 -0.023462 6 H -0.002225 -0.000190 -0.000122 -0.000399 -0.002024 0.002861 7 H 0.479051 -0.001614 -0.000190 -0.000540 -0.000063 -0.001225 8 H -0.001614 0.479051 -0.002225 -0.000540 -0.000063 0.000015 9 H -0.000190 -0.002225 0.479686 -0.000399 -0.002024 -0.011457 10 H -0.000540 -0.000540 -0.000399 0.509447 -0.022134 0.005140 11 H -0.000063 -0.000063 -0.002024 -0.022134 0.519625 -0.007911 12 C -0.001225 0.000015 -0.011457 0.005140 -0.007911 5.883081 13 C 0.000015 -0.001225 0.002861 0.005140 -0.007911 0.073298 14 C 0.002999 -0.000075 -0.000240 -0.000198 0.000710 -0.026695 15 O -0.001333 -0.001333 0.000233 -0.000010 -0.000097 -0.120596 16 C -0.000075 0.002999 0.000463 -0.000198 0.000710 0.233747 17 O 0.000008 0.001874 0.001671 -0.000011 -0.000012 -0.093557 18 O 0.001874 0.000008 0.000001 -0.000011 -0.000012 0.007954 19 H -0.000098 0.000017 -0.000125 0.000176 -0.000130 -0.022541 20 H 0.000017 -0.000098 -0.000098 0.000176 -0.000130 0.357033 13 14 15 16 17 18 1 C -0.040391 0.003181 -0.000067 0.003181 0.000626 0.000626 2 C -0.023462 0.003722 -0.001973 -0.011637 -0.002052 -0.000197 3 C -0.062260 0.007404 0.003697 -0.016411 -0.004303 0.000210 4 C 0.031397 -0.016411 0.003697 0.007404 0.000210 -0.004303 5 C 0.073361 -0.011637 -0.001973 0.003722 -0.000197 -0.002052 6 H -0.011457 0.000463 0.000233 -0.000240 0.000001 0.001671 7 H 0.000015 0.002999 -0.001333 -0.000075 0.000008 0.001874 8 H -0.001225 -0.000075 -0.001333 0.002999 0.001874 0.000008 9 H 0.002861 -0.000240 0.000233 0.000463 0.001671 0.000001 10 H 0.005140 -0.000198 -0.000010 -0.000198 -0.000011 -0.000011 11 H -0.007911 0.000710 -0.000097 0.000710 -0.000012 -0.000012 12 C 0.073298 -0.026695 -0.120596 0.233747 -0.093557 0.007954 13 C 5.883081 0.233747 -0.120596 -0.026695 0.007954 -0.093557 14 C 0.233747 4.347164 0.361800 -0.032602 0.001650 0.778177 15 O -0.120596 0.361800 7.879654 0.361800 -0.082476 -0.082476 16 C -0.026695 -0.032602 0.361800 4.347164 0.778177 0.001650 17 O 0.007954 0.001650 -0.082476 0.778177 7.707274 -0.000067 18 O -0.093557 0.778177 -0.082476 0.001650 -0.000067 7.707274 19 H 0.357033 -0.010837 0.002966 0.003719 -0.000076 -0.000082 20 H -0.022541 0.003719 0.002966 -0.010837 -0.000082 -0.000076 19 20 1 C -0.004320 -0.004320 2 C 0.001623 -0.008870 3 C 0.000710 -0.000148 4 C -0.000148 0.000710 5 C -0.008870 0.001623 6 H -0.000098 -0.000125 7 H -0.000098 0.000017 8 H 0.000017 -0.000098 9 H -0.000125 -0.000098 10 H 0.000176 0.000176 11 H -0.000130 -0.000130 12 C -0.022541 0.357033 13 C 0.357033 -0.022541 14 C -0.010837 0.003719 15 O 0.002966 0.002966 16 C 0.003719 -0.010837 17 O -0.000076 -0.000082 18 O -0.000082 -0.000076 19 H 0.467960 -0.001905 20 H -0.001905 0.467960 Mulliken charges: 1 1 C -0.273254 2 C -0.109249 3 C -0.190606 4 C -0.190606 5 C -0.109249 6 H 0.186988 7 H 0.187227 8 H 0.187227 9 H 0.186988 10 H 0.182014 11 H 0.157466 12 C -0.257792 13 C -0.257792 14 C 0.353959 15 O -0.204117 16 C 0.353959 17 O -0.316611 18 O -0.316611 19 H 0.215029 20 H 0.215029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066226 2 C 0.077739 3 C -0.003379 4 C -0.003379 5 C 0.077739 12 C -0.042763 13 C -0.042763 14 C 0.353959 15 O -0.204117 16 C 0.353959 17 O -0.316611 18 O -0.316611 Electronic spatial extent (au): = 1545.0006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0644 Y= -5.6261 Z= 0.0000 Tot= 5.9929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2789 YY= -73.4059 ZZ= -77.5998 XY= -0.4180 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1493 YY= -1.9777 ZZ= -6.1716 XY= -0.4180 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7638 YYY= -4.0340 ZZZ= 0.0000 XYY= -10.7631 XXY= 3.7465 XXZ= 0.0000 XZZ= -3.0312 YZZ= -26.0405 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.5478 YYYY= -936.3380 ZZZZ= -764.8542 XXXY= 30.5142 XXXZ= 0.0000 YYYX= 26.2317 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -226.0591 XXZZ= -160.5955 YYZZ= -308.1501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4614 N-N= 7.108904861481D+02 E-N=-2.759531493510D+03 KE= 5.698677495290D+02 Symmetry A' KE= 3.409128110888D+02 Symmetry A" KE= 2.289549384402D+02 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 -0.000407106 -0.001810273 -0.000905939 2 6 0.009572602 -0.004025728 0.001302498 3 6 -0.006009322 0.000645032 -0.004269558 4 6 -0.005958158 0.000667420 -0.004337286 5 6 0.005437117 -0.005835288 0.006776789 6 1 -0.001586598 0.000075048 0.003254166 7 1 -0.003095740 -0.000436266 -0.000286162 8 1 -0.001120138 0.000428196 -0.002901338 9 1 0.002395688 0.001817573 -0.002017332 10 1 -0.000407778 0.002446717 0.000500726 11 1 0.001910098 -0.001485843 0.000951805 12 6 0.004710151 0.006923813 -0.008162791 13 6 -0.007889570 0.001410566 0.008515918 14 6 0.016720102 0.008543041 0.001530632 15 8 -0.012080213 -0.002318949 -0.009892388 16 6 0.004197195 0.003063406 0.018107659 17 8 0.006875051 0.001230398 -0.022717414 18 8 -0.018592718 -0.009913506 0.010995197 19 1 0.001628805 -0.001165939 0.003148619 20 1 0.003700530 -0.000259417 0.000406201 ------------------------------------------------------------------- Cartesian Forces: Max 0.022717414 RMS 0.006809291 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023765260 RMS 0.003800089 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 --- 0.00901 0.01196 0.01213 0.01420 0.01699 Eigenvalues --- 0.02073 0.02141 0.02377 0.02964 0.03292 Eigenvalues --- 0.03503 0.03895 0.03907 0.04615 0.05089 Eigenvalues --- 0.05478 0.06471 0.06496 0.06740 0.07270 Eigenvalues --- 0.07405 0.07549 0.08112 0.09895 0.10317 Eigenvalues --- 0.10959 0.13327 0.13335 0.15720 0.15852 Eigenvalues --- 0.16612 0.20604 0.24999 0.24999 0.25991 Eigenvalues --- 0.28368 0.32820 0.33507 0.34176 0.34837 Eigenvalues --- 0.35412 0.35412 0.35511 0.35511 0.35781 Eigenvalues --- 0.35781 0.38406 0.38699 0.40003 0.43735 Eigenvalues --- 0.44845 0.46374 1.04303 1.04303 Eigenvectors required to have negative eigenvalues: D52 D33 D49 D30 D31 1 -0.20592 -0.20592 -0.20175 -0.20175 -0.20157 D50 D32 D51 D28 D47 1 -0.20157 -0.20152 -0.20152 -0.19740 -0.19740 RFO step: Lambda0=9.013730220D-03 Lambda=-3.72866695D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01722430 RMS(Int)= 0.00005391 Iteration 2 RMS(Cart)= 0.00005125 RMS(Int)= 0.00001551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001551 ClnCor: largest displacement from symmetrization is 2.93D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84169 -0.00369 0.00000 -0.00793 -0.00794 2.83375 R2 2.84169 -0.00369 0.00000 -0.00793 -0.00794 2.83375 R3 2.08171 -0.00250 0.00000 -0.00737 -0.00737 2.07434 R4 2.05940 -0.00257 0.00000 -0.00729 -0.00729 2.05211 R5 2.63332 -0.01063 0.00000 -0.02283 -0.02284 2.61048 R6 2.05012 -0.00352 0.00000 -0.00984 -0.00984 2.04028 R7 4.30684 0.00392 0.00000 0.06651 0.06652 4.37336 R8 2.66564 -0.00515 0.00000 -0.01249 -0.01252 2.65312 R9 2.04853 -0.00314 0.00000 -0.00874 -0.00874 2.03979 R10 2.63332 -0.01063 0.00000 -0.02283 -0.02284 2.61048 R11 2.04853 -0.00314 0.00000 -0.00874 -0.00874 2.03979 R12 2.05012 -0.00352 0.00000 -0.00984 -0.00984 2.04028 R13 4.30684 0.00392 0.00000 0.06651 0.06652 4.37336 R14 2.61662 -0.01255 0.00000 -0.02766 -0.02764 2.58898 R15 2.78686 -0.00175 0.00000 -0.00477 -0.00478 2.78208 R16 2.04425 -0.00364 0.00000 -0.01008 -0.01008 2.03418 R17 2.78686 -0.00175 0.00000 -0.00477 -0.00478 2.78208 R18 2.04425 -0.00364 0.00000 -0.01008 -0.01008 2.03418 R19 2.65285 -0.01287 0.00000 -0.02867 -0.02865 2.62419 R20 2.26963 -0.02377 0.00000 -0.02270 -0.02270 2.24693 R21 2.65285 -0.01287 0.00000 -0.02867 -0.02865 2.62419 R22 2.26963 -0.02377 0.00000 -0.02270 -0.02270 2.24693 A1 1.76248 -0.00240 0.00000 -0.00915 -0.00918 1.75330 A2 1.87134 0.00083 0.00000 0.00365 0.00367 1.87501 A3 2.02914 0.00073 0.00000 0.00218 0.00218 2.03132 A4 1.87134 0.00083 0.00000 0.00365 0.00367 1.87501 A5 2.02914 0.00073 0.00000 0.00218 0.00218 2.03132 A6 1.88850 -0.00067 0.00000 -0.00218 -0.00219 1.88631 A7 1.87340 0.00062 0.00000 0.00310 0.00310 1.87649 A8 2.17107 -0.00064 0.00000 -0.00234 -0.00232 2.16875 A9 1.52446 0.00038 0.00000 0.00630 0.00627 1.53072 A10 2.17402 0.00002 0.00000 -0.00040 -0.00042 2.17360 A11 1.72050 -0.00007 0.00000 0.00255 0.00254 1.72303 A12 1.78094 -0.00025 0.00000 -0.00803 -0.00801 1.77293 A13 1.90333 0.00041 0.00000 -0.00028 -0.00028 1.90305 A14 2.18667 -0.00035 0.00000 -0.00096 -0.00096 2.18572 A15 2.18612 -0.00011 0.00000 0.00086 0.00086 2.18698 A16 1.90333 0.00041 0.00000 -0.00028 -0.00028 1.90305 A17 2.18612 -0.00011 0.00000 0.00086 0.00086 2.18698 A18 2.18667 -0.00035 0.00000 -0.00096 -0.00096 2.18572 A19 1.87340 0.00062 0.00000 0.00310 0.00310 1.87649 A20 2.17107 -0.00064 0.00000 -0.00234 -0.00232 2.16875 A21 1.52446 0.00038 0.00000 0.00630 0.00627 1.53072 A22 2.17402 0.00002 0.00000 -0.00040 -0.00042 2.17360 A23 1.72050 -0.00007 0.00000 0.00255 0.00254 1.72303 A24 1.78094 -0.00025 0.00000 -0.00803 -0.00801 1.77293 A25 1.77755 0.00011 0.00000 -0.00337 -0.00333 1.77422 A26 1.68439 0.00108 0.00000 0.00942 0.00942 1.69381 A27 1.59520 -0.00084 0.00000 -0.00638 -0.00638 1.58882 A28 1.87938 -0.00093 0.00000 -0.00167 -0.00169 1.87769 A29 2.23043 0.00090 0.00000 0.00408 0.00405 2.23448 A30 2.10790 -0.00004 0.00000 -0.00175 -0.00171 2.10619 A31 1.77755 0.00011 0.00000 -0.00337 -0.00333 1.77422 A32 1.68439 0.00108 0.00000 0.00942 0.00942 1.69381 A33 1.59520 -0.00084 0.00000 -0.00638 -0.00638 1.58882 A34 1.87938 -0.00093 0.00000 -0.00167 -0.00169 1.87769 A35 2.23043 0.00090 0.00000 0.00408 0.00405 2.23448 A36 2.10790 -0.00004 0.00000 -0.00175 -0.00171 2.10619 A37 1.87918 0.00018 0.00000 0.00031 0.00029 1.87946 A38 2.28162 0.00003 0.00000 0.00035 0.00036 2.28198 A39 2.12235 -0.00021 0.00000 -0.00063 -0.00062 2.12173 A40 1.89590 0.00152 0.00000 0.00462 0.00462 1.90052 A41 1.87918 0.00018 0.00000 0.00031 0.00029 1.87946 A42 2.28162 0.00003 0.00000 0.00035 0.00036 2.28198 A43 2.12235 -0.00021 0.00000 -0.00063 -0.00062 2.12173 D1 -0.41247 -0.00035 0.00000 -0.00575 -0.00575 -0.41822 D2 3.09470 -0.00040 0.00000 -0.00680 -0.00680 3.08791 D3 1.30074 -0.00030 0.00000 -0.00114 -0.00114 1.29960 D4 1.54365 -0.00015 0.00000 -0.00429 -0.00430 1.53935 D5 -1.23236 -0.00020 0.00000 -0.00534 -0.00535 -1.23771 D6 -3.02632 -0.00010 0.00000 0.00032 0.00031 -3.02601 D7 -2.62469 0.00011 0.00000 -0.00288 -0.00288 -2.62757 D8 0.88249 0.00005 0.00000 -0.00394 -0.00393 0.87855 D9 -0.91148 0.00015 0.00000 0.00173 0.00173 -0.90975 D10 0.41247 0.00035 0.00000 0.00575 0.00575 0.41822 D11 -3.09470 0.00040 0.00000 0.00680 0.00680 -3.08791 D12 -1.30074 0.00030 0.00000 0.00114 0.00114 -1.29960 D13 -1.54365 0.00015 0.00000 0.00429 0.00430 -1.53935 D14 1.23236 0.00020 0.00000 0.00534 0.00535 1.23771 D15 3.02632 0.00010 0.00000 -0.00032 -0.00031 3.02601 D16 2.62469 -0.00011 0.00000 0.00288 0.00288 2.62757 D17 -0.88249 -0.00005 0.00000 0.00394 0.00393 -0.87855 D18 0.91148 -0.00015 0.00000 -0.00173 -0.00173 0.90975 D19 0.27320 0.00067 0.00000 0.00521 0.00523 0.27843 D20 -2.99058 0.00030 0.00000 0.00208 0.00207 -2.98851 D21 3.04844 0.00055 0.00000 0.00576 0.00578 3.05422 D22 -0.21535 0.00018 0.00000 0.00262 0.00263 -0.21272 D23 -1.29561 0.00019 0.00000 -0.00272 -0.00268 -1.29828 D24 1.72380 -0.00018 0.00000 -0.00585 -0.00583 1.71796 D25 -0.67703 -0.00112 0.00000 -0.00364 -0.00365 -0.68068 D26 -2.59077 -0.00046 0.00000 -0.00372 -0.00371 -2.59448 D27 1.57722 -0.00040 0.00000 -0.00193 -0.00192 1.57530 D28 1.19291 -0.00044 0.00000 0.00039 0.00040 1.19331 D29 -0.72082 0.00023 0.00000 0.00031 0.00034 -0.72048 D30 -2.83602 0.00028 0.00000 0.00210 0.00213 -2.83389 D31 -2.85227 -0.00053 0.00000 -0.00194 -0.00194 -2.85421 D32 1.51718 0.00014 0.00000 -0.00202 -0.00200 1.51518 D33 -0.59802 0.00019 0.00000 -0.00023 -0.00021 -0.59823 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.01945 -0.00039 0.00000 -0.00329 -0.00332 3.01614 D36 -3.01945 0.00039 0.00000 0.00329 0.00332 -3.01614 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.27320 -0.00067 0.00000 -0.00521 -0.00523 -0.27843 D39 -3.04844 -0.00055 0.00000 -0.00576 -0.00578 -3.05422 D40 1.29561 -0.00019 0.00000 0.00272 0.00268 1.29828 D41 2.99058 -0.00030 0.00000 -0.00208 -0.00207 2.98851 D42 0.21535 -0.00018 0.00000 -0.00262 -0.00263 0.21272 D43 -1.72380 0.00018 0.00000 0.00585 0.00583 -1.71796 D44 0.67703 0.00112 0.00000 0.00364 0.00365 0.68068 D45 2.59077 0.00046 0.00000 0.00372 0.00371 2.59448 D46 -1.57722 0.00040 0.00000 0.00193 0.00192 -1.57530 D47 -1.19291 0.00044 0.00000 -0.00039 -0.00040 -1.19331 D48 0.72082 -0.00023 0.00000 -0.00031 -0.00034 0.72048 D49 2.83602 -0.00028 0.00000 -0.00210 -0.00213 2.83389 D50 2.85227 0.00053 0.00000 0.00194 0.00194 2.85421 D51 -1.51718 -0.00014 0.00000 0.00202 0.00200 -1.51518 D52 0.59802 -0.00019 0.00000 0.00023 0.00021 0.59823 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76035 -0.00096 0.00000 -0.00853 -0.00854 -1.76889 D55 1.76626 -0.00068 0.00000 -0.00971 -0.00972 1.75654 D56 1.76035 0.00096 0.00000 0.00853 0.00854 1.76889 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.75658 0.00027 0.00000 -0.00118 -0.00118 -2.75776 D59 -1.76626 0.00068 0.00000 0.00971 0.00972 -1.75654 D60 2.75658 -0.00027 0.00000 0.00118 0.00118 2.75776 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.74000 0.00046 0.00000 0.00659 0.00660 1.74660 D63 -1.39259 0.00032 0.00000 0.00299 0.00300 -1.38959 D64 -0.08681 0.00014 0.00000 0.00714 0.00712 -0.07969 D65 3.06378 0.00001 0.00000 0.00354 0.00352 3.06730 D66 -2.87572 0.00013 0.00000 0.00452 0.00452 -2.87119 D67 0.27488 -0.00001 0.00000 0.00092 0.00092 0.27580 D68 -1.74000 -0.00046 0.00000 -0.00659 -0.00660 -1.74660 D69 1.39259 -0.00032 0.00000 -0.00299 -0.00300 1.38959 D70 0.08681 -0.00014 0.00000 -0.00714 -0.00712 0.07969 D71 -3.06378 -0.00001 0.00000 -0.00354 -0.00352 -3.06730 D72 2.87572 -0.00013 0.00000 -0.00452 -0.00452 2.87119 D73 -0.27488 0.00001 0.00000 -0.00092 -0.00092 -0.27580 D74 -0.14208 0.00004 0.00000 0.01120 0.01121 -0.13088 D75 3.00752 -0.00008 0.00000 0.00800 0.00800 3.01552 D76 0.14208 -0.00004 0.00000 -0.01120 -0.01121 0.13088 D77 -3.00752 0.00008 0.00000 -0.00800 -0.00800 -3.01552 Item Value Threshold Converged? Maximum Force 0.023765 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.066841 0.001800 NO RMS Displacement 0.017226 0.001200 NO Predicted change in Energy=-1.895427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003475 -0.018072 -0.003348 2 6 0 0.009542 -0.014775 1.496193 3 6 0 1.328554 -0.020821 1.906620 4 6 0 2.146844 0.337237 0.823420 5 6 0 1.353060 0.573107 -0.282271 6 1 0 1.729186 0.789756 -1.270842 7 1 0 3.209005 0.521468 0.878167 8 1 0 1.663544 -0.154778 2.923951 9 1 0 -0.823359 -0.327158 2.108054 10 1 0 0.029550 -1.065725 -0.329958 11 1 0 -0.843025 0.463645 -0.483592 12 6 0 -0.317524 2.274250 1.399767 13 6 0 0.480986 2.623653 0.342750 14 6 0 1.724346 3.188788 0.892378 15 8 0 1.670499 3.062303 2.274220 16 6 0 0.407392 2.612530 2.635678 17 8 0 0.072691 2.546082 3.774685 18 8 0 2.661169 3.678719 0.348222 19 1 0 0.185767 2.829236 -0.671796 20 1 0 -1.385724 2.141601 1.408444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499557 0.000000 3 C 2.324612 1.381405 0.000000 4 C 2.324612 2.268170 1.403969 0.000000 5 C 1.499557 2.305120 2.268170 1.381405 0.000000 6 H 2.288494 3.355731 3.303606 2.182921 1.079667 7 H 3.368025 3.302435 2.210858 1.079409 2.189478 8 H 3.368025 2.189478 1.079409 2.210858 3.302435 9 H 2.288494 1.079667 2.182921 3.303606 3.355731 10 H 1.097693 2.107065 2.789537 2.789537 2.107065 11 H 1.085932 2.208009 3.265514 3.265514 2.208009 12 C 2.706753 2.314283 2.869464 3.187053 2.917875 13 C 2.706753 2.917875 3.187053 2.869464 2.314283 14 C 3.748022 3.683471 3.389238 2.883505 2.891270 15 O 4.177918 3.582250 3.123734 3.123734 3.582250 16 C 3.748022 2.891270 2.883505 3.389238 3.683471 17 O 4.566531 3.428338 3.414066 4.229784 4.689442 18 O 4.566531 4.689442 4.229784 3.414066 3.428338 19 H 2.930396 3.580451 4.009616 3.505931 2.569908 20 H 2.930396 2.569908 3.505931 4.009616 3.580451 6 7 8 9 10 6 H 0.000000 7 H 2.622992 0.000000 8 H 4.300320 2.651602 0.000000 9 H 4.379489 4.300320 2.622992 0.000000 10 H 2.686417 3.753356 3.753356 2.686417 0.000000 11 H 2.709683 4.275124 4.275124 2.709683 1.767474 12 C 3.677621 3.972496 3.485390 2.743148 3.777279 13 C 2.743148 3.485390 3.972496 3.677621 3.777279 14 C 3.230309 3.052706 3.912854 4.508940 4.739970 15 O 4.211340 3.282044 3.282044 4.211340 5.149279 16 C 4.508940 3.912854 3.052706 3.230309 4.739970 17 O 5.593389 4.724970 3.247954 3.440359 5.467641 18 O 3.440359 3.247954 4.724970 5.593389 5.467641 19 H 2.626876 4.107085 4.900772 4.325358 3.913052 20 H 4.325358 4.900772 4.107085 2.626876 3.913052 11 12 13 14 15 11 H 0.000000 12 C 2.664861 0.000000 13 C 2.664861 1.370032 0.000000 14 C 3.988871 2.294136 1.472213 0.000000 15 O 4.547126 2.310397 2.310397 1.388664 0.000000 16 C 3.988871 1.472213 2.294136 2.259543 1.388664 17 O 4.827836 2.422064 3.457007 3.383597 2.251859 18 O 4.827836 3.457007 2.422064 1.189024 2.251859 19 H 2.586476 2.202881 1.076439 2.223317 3.307228 20 H 2.586476 1.076439 2.202881 3.321966 3.307228 16 17 18 19 20 16 C 0.000000 17 O 1.189024 0.000000 18 O 3.383597 4.441142 0.000000 19 H 3.321966 4.456922 2.808856 0.000000 20 H 2.223317 2.808856 4.456922 2.696262 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 -0.722348 -2.260379 0.000000 2 6 0 -0.001849 -1.627010 1.152560 3 6 0 1.246072 -1.242361 0.701984 4 6 0 1.246072 -1.242361 -0.701984 5 6 0 -0.001849 -1.627010 -1.152560 6 1 0 -0.255804 -1.786500 -2.189744 7 1 0 2.048802 -0.879591 -1.325801 8 1 0 2.048802 -0.879591 1.325801 9 1 0 -0.255804 -1.786500 2.189744 10 1 0 -0.467995 -3.328197 0.000000 11 1 0 -1.804661 -2.171785 0.000000 12 6 0 -1.159748 0.321470 0.685016 13 6 0 -1.159748 0.321470 -0.685016 14 6 0 -0.117963 1.261837 -1.129772 15 8 0 0.546879 1.720080 0.000000 16 6 0 -0.117963 1.261837 1.129772 17 8 0 0.184992 1.625365 2.220571 18 8 0 0.184992 1.625365 -2.220571 19 1 0 -1.956150 0.030362 -1.348131 20 1 0 -1.956150 0.030362 1.348131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3961876 1.1000337 0.8179246 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 711.4164380621 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. NBasis= 472 RedAO= T EigKep= 3.72D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999524 0.000000 0.000000 0.030858 Ang= 3.54 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.364791488 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0055 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 -0.000745799 0.003597186 0.000625667 2 6 0.003470457 -0.008628255 0.001705629 3 6 -0.006593064 0.001098482 0.003261016 4 6 0.000492556 0.004198929 -0.006118477 5 6 0.005211643 -0.007866366 -0.000599241 6 1 -0.000261054 0.000935973 -0.000147915 7 1 0.000197707 -0.000066349 -0.000130145 8 1 -0.000033938 -0.000167710 0.000176493 9 1 -0.000494973 0.000833617 0.000161732 10 1 -0.000047761 0.000373641 0.000087428 11 1 -0.000238585 0.000189446 -0.000117614 12 6 0.000612919 0.006004312 -0.005545731 13 6 -0.006576092 0.002858624 0.003970623 14 6 0.005481713 0.001229328 0.003223617 15 8 -0.003634147 -0.001240888 -0.003155554 16 6 0.004291114 0.000708358 0.004799656 17 8 -0.000524696 -0.000205298 -0.001449995 18 8 -0.001411242 -0.000593223 -0.000276441 19 1 0.000758315 -0.001473825 -0.000707543 20 1 0.000044928 -0.001785981 0.000236794 ------------------------------------------------------------------- Cartesian Forces: Max 0.008628255 RMS 0.003054845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005314458 RMS 0.001004960 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 --- -0.00572 0.00901 0.01199 0.01213 0.01586 Eigenvalues --- 0.01876 0.02073 0.02147 0.02377 0.02964 Eigenvalues --- 0.03503 0.03503 0.03895 0.04233 0.04850 Eigenvalues --- 0.05711 0.06471 0.06740 0.06853 0.07380 Eigenvalues --- 0.07405 0.07549 0.08112 0.09888 0.10317 Eigenvalues --- 0.10954 0.13327 0.13743 0.15720 0.15846 Eigenvalues --- 0.16611 0.20620 0.24941 0.24999 0.25974 Eigenvalues --- 0.28368 0.32819 0.33293 0.33746 0.34864 Eigenvalues --- 0.35412 0.35451 0.35511 0.35586 0.35781 Eigenvalues --- 0.35884 0.38313 0.38780 0.40002 0.42981 Eigenvalues --- 0.43735 0.45864 1.03975 1.04303 Eigenvectors required to have negative eigenvalues: R13 R7 D1 D10 D4 1 0.52497 0.52497 0.17001 -0.17001 0.14185 D13 D74 D76 D60 D58 1 -0.14185 0.12316 -0.12316 0.12209 -0.12209 RFO step: Lambda0=4.987571514D-03 Lambda=-3.94848870D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.02614325 RMS(Int)= 0.00049326 Iteration 2 RMS(Cart)= 0.00046210 RMS(Int)= 0.00028596 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00028596 ClnCor: largest displacement from symmetrization is 4.09D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83375 0.00061 0.00000 -0.00084 -0.00084 2.83291 R2 2.83375 0.00061 0.00000 -0.00084 -0.00084 2.83291 R3 2.07434 -0.00038 0.00000 0.00338 0.00338 2.07772 R4 2.05211 0.00032 0.00000 -0.00023 -0.00023 2.05188 R5 2.61048 -0.00357 0.00000 0.01600 0.01598 2.62645 R6 2.04028 0.00023 0.00000 0.00064 0.00064 2.04092 R7 4.37336 0.00307 0.00000 -0.20080 -0.20078 4.17258 R8 2.65312 0.00531 0.00000 -0.02016 -0.02023 2.63289 R9 2.03979 0.00018 0.00000 0.00069 0.00069 2.04048 R10 2.61048 -0.00357 0.00000 0.01600 0.01598 2.62645 R11 2.03979 0.00018 0.00000 0.00069 0.00069 2.04048 R12 2.04028 0.00023 0.00000 0.00064 0.00064 2.04092 R13 4.37336 0.00307 0.00000 -0.20080 -0.20078 4.17258 R14 2.58898 -0.00310 0.00000 0.01519 0.01530 2.60428 R15 2.78208 0.00263 0.00000 -0.01197 -0.01196 2.77012 R16 2.03418 0.00018 0.00000 0.00092 0.00092 2.03510 R17 2.78208 0.00263 0.00000 -0.01197 -0.01196 2.77012 R18 2.03418 0.00018 0.00000 0.00092 0.00092 2.03510 R19 2.62419 -0.00203 0.00000 0.01160 0.01157 2.63576 R20 2.24693 -0.00123 0.00000 0.00340 0.00340 2.25033 R21 2.62419 -0.00203 0.00000 0.01160 0.01157 2.63576 R22 2.24693 -0.00123 0.00000 0.00340 0.00340 2.25033 A1 1.75330 0.00076 0.00000 -0.00965 -0.01035 1.74295 A2 1.87501 -0.00044 0.00000 0.00757 0.00774 1.88275 A3 2.03132 -0.00005 0.00000 -0.00384 -0.00368 2.02764 A4 1.87501 -0.00044 0.00000 0.00757 0.00774 1.88275 A5 2.03132 -0.00005 0.00000 -0.00384 -0.00368 2.02764 A6 1.88631 0.00016 0.00000 0.00337 0.00326 1.88958 A7 1.87649 0.00015 0.00000 -0.01191 -0.01293 1.86357 A8 2.16875 0.00020 0.00000 -0.00629 -0.00712 2.16163 A9 1.53072 -0.00078 0.00000 0.02055 0.02061 1.55133 A10 2.17360 0.00015 0.00000 -0.00916 -0.01031 2.16329 A11 1.72303 -0.00097 0.00000 0.02707 0.02723 1.75026 A12 1.77293 0.00033 0.00000 0.02307 0.02326 1.79619 A13 1.90305 -0.00014 0.00000 -0.00184 -0.00207 1.90097 A14 2.18572 -0.00004 0.00000 0.00205 0.00215 2.18786 A15 2.18698 0.00019 0.00000 -0.00129 -0.00121 2.18577 A16 1.90305 -0.00014 0.00000 -0.00184 -0.00207 1.90097 A17 2.18698 0.00019 0.00000 -0.00129 -0.00121 2.18577 A18 2.18572 -0.00004 0.00000 0.00205 0.00215 2.18786 A19 1.87649 0.00015 0.00000 -0.01191 -0.01293 1.86357 A20 2.16875 0.00020 0.00000 -0.00629 -0.00712 2.16163 A21 1.53072 -0.00078 0.00000 0.02055 0.02061 1.55133 A22 2.17360 0.00015 0.00000 -0.00916 -0.01031 2.16329 A23 1.72303 -0.00097 0.00000 0.02707 0.02723 1.75026 A24 1.77293 0.00033 0.00000 0.02307 0.02326 1.79619 A25 1.77422 0.00049 0.00000 0.00550 0.00560 1.77982 A26 1.69381 -0.00049 0.00000 0.00615 0.00628 1.70009 A27 1.58882 -0.00068 0.00000 0.02959 0.02969 1.61851 A28 1.87769 0.00015 0.00000 -0.00258 -0.00292 1.87477 A29 2.23448 0.00003 0.00000 -0.01086 -0.01134 2.22315 A30 2.10619 0.00009 0.00000 -0.00329 -0.00364 2.10255 A31 1.77422 0.00049 0.00000 0.00550 0.00560 1.77982 A32 1.69381 -0.00049 0.00000 0.00615 0.00628 1.70009 A33 1.58882 -0.00068 0.00000 0.02959 0.02969 1.61851 A34 1.87769 0.00015 0.00000 -0.00258 -0.00292 1.87477 A35 2.23448 0.00003 0.00000 -0.01086 -0.01134 2.22315 A36 2.10619 0.00009 0.00000 -0.00329 -0.00364 2.10255 A37 1.87946 -0.00098 0.00000 0.00539 0.00475 1.88422 A38 2.28198 -0.00058 0.00000 0.00465 0.00488 2.28686 A39 2.12173 0.00156 0.00000 -0.01013 -0.00990 2.11183 A40 1.90052 0.00168 0.00000 -0.01614 -0.01699 1.88354 A41 1.87946 -0.00098 0.00000 0.00539 0.00475 1.88422 A42 2.28198 -0.00058 0.00000 0.00465 0.00488 2.28686 A43 2.12173 0.00156 0.00000 -0.01013 -0.00990 2.11183 D1 -0.41822 0.00135 0.00000 -0.06748 -0.06732 -0.48554 D2 3.08791 -0.00004 0.00000 0.00876 0.00874 3.09664 D3 1.29960 0.00008 0.00000 -0.03273 -0.03275 1.26686 D4 1.53935 0.00103 0.00000 -0.06068 -0.06063 1.47873 D5 -1.23771 -0.00035 0.00000 0.01555 0.01543 -1.22228 D6 -3.02601 -0.00023 0.00000 -0.02594 -0.02605 -3.05207 D7 -2.62757 0.00086 0.00000 -0.05303 -0.05286 -2.68043 D8 0.87855 -0.00052 0.00000 0.02321 0.02319 0.90175 D9 -0.90975 -0.00040 0.00000 -0.01828 -0.01829 -0.92804 D10 0.41822 -0.00135 0.00000 0.06748 0.06732 0.48554 D11 -3.08791 0.00004 0.00000 -0.00876 -0.00874 -3.09664 D12 -1.29960 -0.00008 0.00000 0.03273 0.03275 -1.26686 D13 -1.53935 -0.00103 0.00000 0.06068 0.06063 -1.47873 D14 1.23771 0.00035 0.00000 -0.01555 -0.01543 1.22228 D15 3.02601 0.00023 0.00000 0.02594 0.02605 3.05207 D16 2.62757 -0.00086 0.00000 0.05303 0.05286 2.68043 D17 -0.87855 0.00052 0.00000 -0.02321 -0.02319 -0.90175 D18 0.90975 0.00040 0.00000 0.01828 0.01829 0.92804 D19 0.27843 -0.00101 0.00000 0.04488 0.04472 0.32315 D20 -2.98851 -0.00083 0.00000 0.03566 0.03540 -2.95311 D21 3.05422 0.00039 0.00000 -0.03088 -0.03059 3.02363 D22 -0.21272 0.00058 0.00000 -0.04010 -0.03991 -0.25263 D23 -1.29828 0.00010 0.00000 0.01638 0.01661 -1.28168 D24 1.71796 0.00029 0.00000 0.00716 0.00729 1.72525 D25 -0.68068 0.00027 0.00000 0.00176 0.00188 -0.67880 D26 -2.59448 0.00015 0.00000 0.00170 0.00208 -2.59240 D27 1.57530 0.00021 0.00000 -0.00015 0.00005 1.57535 D28 1.19331 0.00030 0.00000 -0.00708 -0.00725 1.18606 D29 -0.72048 0.00018 0.00000 -0.00714 -0.00706 -0.72754 D30 -2.83389 0.00024 0.00000 -0.00899 -0.00908 -2.84297 D31 -2.85421 0.00021 0.00000 0.00153 0.00157 -2.85264 D32 1.51518 0.00008 0.00000 0.00148 0.00176 1.51694 D33 -0.59823 0.00014 0.00000 -0.00038 -0.00026 -0.59849 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.01614 0.00016 0.00000 -0.00893 -0.00901 3.00713 D36 -3.01614 -0.00016 0.00000 0.00893 0.00901 -3.00713 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.27843 0.00101 0.00000 -0.04488 -0.04472 -0.32315 D39 -3.05422 -0.00039 0.00000 0.03088 0.03059 -3.02363 D40 1.29828 -0.00010 0.00000 -0.01638 -0.01661 1.28168 D41 2.98851 0.00083 0.00000 -0.03566 -0.03540 2.95311 D42 0.21272 -0.00058 0.00000 0.04010 0.03991 0.25263 D43 -1.71796 -0.00029 0.00000 -0.00716 -0.00729 -1.72525 D44 0.68068 -0.00027 0.00000 -0.00176 -0.00188 0.67880 D45 2.59448 -0.00015 0.00000 -0.00170 -0.00208 2.59240 D46 -1.57530 -0.00021 0.00000 0.00015 -0.00005 -1.57535 D47 -1.19331 -0.00030 0.00000 0.00708 0.00725 -1.18606 D48 0.72048 -0.00018 0.00000 0.00714 0.00706 0.72754 D49 2.83389 -0.00024 0.00000 0.00899 0.00908 2.84297 D50 2.85421 -0.00021 0.00000 -0.00153 -0.00157 2.85264 D51 -1.51518 -0.00008 0.00000 -0.00148 -0.00176 -1.51694 D52 0.59823 -0.00014 0.00000 0.00038 0.00026 0.59849 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76889 0.00031 0.00000 -0.00797 -0.00804 -1.77693 D55 1.75654 -0.00047 0.00000 0.03974 0.03956 1.79610 D56 1.76889 -0.00031 0.00000 0.00797 0.00804 1.77693 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.75776 -0.00078 0.00000 0.04771 0.04760 -2.71016 D59 -1.75654 0.00047 0.00000 -0.03974 -0.03956 -1.79610 D60 2.75776 0.00078 0.00000 -0.04771 -0.04760 2.71016 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.74660 0.00047 0.00000 -0.03495 -0.03508 1.71152 D63 -1.38959 0.00045 0.00000 -0.01481 -0.01487 -1.40446 D64 -0.07969 0.00010 0.00000 -0.04250 -0.04270 -0.12239 D65 3.06730 0.00007 0.00000 -0.02237 -0.02249 3.04481 D66 -2.87119 -0.00060 0.00000 0.00302 0.00300 -2.86819 D67 0.27580 -0.00063 0.00000 0.02315 0.02322 0.29902 D68 -1.74660 -0.00047 0.00000 0.03495 0.03508 -1.71152 D69 1.38959 -0.00045 0.00000 0.01481 0.01487 1.40446 D70 0.07969 -0.00010 0.00000 0.04250 0.04270 0.12239 D71 -3.06730 -0.00007 0.00000 0.02237 0.02249 -3.04481 D72 2.87119 0.00060 0.00000 -0.00302 -0.00300 2.86819 D73 -0.27580 0.00063 0.00000 -0.02315 -0.02322 -0.29902 D74 -0.13088 0.00001 0.00000 -0.06868 -0.06843 -0.19931 D75 3.01552 0.00000 0.00000 -0.05083 -0.05069 2.96483 D76 0.13088 -0.00001 0.00000 0.06868 0.06843 0.19931 D77 -3.01552 0.00000 0.00000 0.05083 0.05069 -2.96483 Item Value Threshold Converged? Maximum Force 0.005314 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.138397 0.001800 NO RMS Displacement 0.026235 0.001200 NO Predicted change in Energy= 2.290056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003183 0.001275 0.002826 2 6 0 -0.000433 0.044375 1.501315 3 6 0 1.328223 0.002148 1.907026 4 6 0 2.140275 0.357477 0.832084 5 6 0 1.336885 0.629544 -0.268940 6 1 0 1.718362 0.826599 -1.259928 7 1 0 3.205611 0.525338 0.884928 8 1 0 1.667385 -0.147742 2.921134 9 1 0 -0.827966 -0.287595 2.110739 10 1 0 0.057941 -1.053014 -0.304309 11 1 0 -0.850051 0.455848 -0.491477 12 6 0 -0.310795 2.227889 1.394771 13 6 0 0.492433 2.579357 0.331509 14 6 0 1.722196 3.156298 0.882538 15 8 0 1.692926 2.989067 2.266954 16 6 0 0.407512 2.581034 2.622833 17 8 0 0.070573 2.541598 3.764312 18 8 0 2.652494 3.671367 0.346528 19 1 0 0.182262 2.812554 -0.673073 20 1 0 -1.383037 2.127628 1.398970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499113 0.000000 3 C 2.319851 1.389860 0.000000 4 C 2.319851 2.264626 1.393264 0.000000 5 C 1.499113 2.294481 2.264626 1.389860 0.000000 6 H 2.284195 3.345235 3.295683 2.185086 1.080006 7 H 3.362780 3.299996 2.200681 1.079774 2.198729 8 H 3.362780 2.198729 1.079774 2.200681 3.299996 9 H 2.284195 1.080006 2.185086 3.295683 3.345235 10 H 1.099480 2.113752 2.759889 2.759889 2.113752 11 H 1.085808 2.205081 3.271626 3.271626 2.205081 12 C 2.644598 2.208033 2.811175 3.134135 2.835047 13 C 2.644598 2.835047 3.134135 2.811175 2.208033 14 C 3.699063 3.610318 3.339678 2.830325 2.803365 15 O 4.111982 3.482079 3.030550 3.030550 3.482079 16 C 3.699063 2.803365 2.830325 3.339678 3.610318 17 O 4.539444 3.370804 3.388215 4.201430 4.639679 18 O 4.539444 4.639679 4.201430 3.388215 3.370804 19 H 2.896929 3.524792 3.983531 3.482343 2.502401 20 H 2.896929 2.502401 3.482343 3.983531 3.524792 6 7 8 9 10 6 H 0.000000 7 H 2.627371 0.000000 8 H 4.293392 2.639187 0.000000 9 H 4.368823 4.293392 2.627371 0.000000 10 H 2.683869 3.716625 3.716625 2.683869 0.000000 11 H 2.706422 4.283423 4.283423 2.706422 1.770917 12 C 3.623330 3.940017 3.447695 2.666034 3.713107 13 C 2.666034 3.447695 3.940017 3.623330 3.713107 14 C 3.165072 3.020344 3.882725 4.457825 4.679387 15 O 4.137126 3.204398 3.204398 4.137126 5.061914 16 C 4.457825 3.882725 3.020344 3.165072 4.679387 17 O 5.558725 4.710055 3.239338 3.397942 5.429094 18 O 3.397942 3.239338 4.710055 5.558725 5.429094 19 H 2.578376 4.098702 4.887460 4.287318 3.885108 20 H 4.287318 4.887460 4.098702 2.578376 3.885108 11 12 13 14 15 11 H 0.000000 12 C 2.643645 0.000000 13 C 2.643645 1.378126 0.000000 14 C 3.974520 2.292897 1.465883 0.000000 15 O 4.526905 2.314085 2.314085 1.394786 0.000000 16 C 3.974520 1.465883 2.292897 2.255648 1.394786 17 O 4.828006 2.420450 3.458833 3.377918 2.252629 18 O 4.828006 3.458833 2.420450 1.190822 2.252629 19 H 2.579286 2.204749 1.076927 2.215735 3.310138 20 H 2.579286 1.076927 2.204749 3.311696 3.310138 16 17 18 19 20 16 C 0.000000 17 O 1.190822 0.000000 18 O 3.377918 4.429892 0.000000 19 H 3.311696 4.447052 2.806990 0.000000 20 H 2.215735 2.806990 4.447052 2.685637 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 -0.693875 -2.245626 0.000000 2 6 0 -0.006615 -1.568240 1.147241 3 6 0 1.254684 -1.197040 0.696632 4 6 0 1.254684 -1.197040 -0.696632 5 6 0 -0.006615 -1.568240 -1.147241 6 1 0 -0.247455 -1.749033 -2.184411 7 1 0 2.059734 -0.836866 -1.319594 8 1 0 2.059734 -0.836866 1.319594 9 1 0 -0.247455 -1.749033 2.184411 10 1 0 -0.388816 -3.301938 0.000000 11 1 0 -1.778915 -2.204772 0.000000 12 6 0 -1.144864 0.267480 0.689063 13 6 0 -1.144864 0.267480 -0.689063 14 6 0 -0.132179 1.232244 -1.127824 15 8 0 0.562030 1.669869 0.000000 16 6 0 -0.132179 1.232244 1.127824 17 8 0 0.154186 1.624950 2.214946 18 8 0 0.154186 1.624950 -2.214946 19 1 0 -1.954551 -0.009617 -1.342819 20 1 0 -1.954551 -0.009617 1.342819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4047666 1.1360167 0.8383394 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.7521610054 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. NBasis= 472 RedAO= T EigKep= 3.47D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 -0.006225 Ang= -0.71 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.362571198 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0055 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 -0.003157784 0.000642572 -0.002173102 2 6 -0.000870871 -0.004998032 0.001238355 3 6 -0.000370187 0.000073470 0.003134064 4 6 0.002678116 0.001407313 -0.000901086 5 6 0.002320377 -0.003601641 -0.002986017 6 1 -0.000223378 0.001217633 -0.000074386 7 1 -0.000129729 0.000250136 -0.000277238 8 1 -0.000365288 0.000147063 0.000034580 9 1 -0.000500500 0.001096373 0.000292450 10 1 0.000103925 0.001879440 0.000699769 11 1 -0.000379077 0.000245984 -0.000205057 12 6 -0.004064504 -0.001947472 -0.000950807 13 6 -0.001579207 -0.000859983 -0.004240685 14 6 0.013751244 0.004182074 0.005785256 15 8 -0.011215013 0.000582594 -0.008279661 16 6 0.008368279 0.001826656 0.012910882 17 8 -0.001012383 -0.000568831 -0.004091798 18 8 -0.003835437 -0.001804112 -0.000354818 19 1 0.000390301 0.000179838 0.000021631 20 1 0.000091118 0.000048925 0.000417670 ------------------------------------------------------------------- Cartesian Forces: Max 0.013751244 RMS 0.003766110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007255168 RMS 0.001442196 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01393 0.00901 0.01207 0.01213 0.01831 Eigenvalues --- 0.01890 0.02073 0.02151 0.02376 0.02962 Eigenvalues --- 0.03502 0.03597 0.03894 0.04211 0.04832 Eigenvalues --- 0.05702 0.06468 0.06737 0.06888 0.07365 Eigenvalues --- 0.07397 0.07540 0.08109 0.09835 0.10314 Eigenvalues --- 0.10946 0.13323 0.13677 0.15717 0.15845 Eigenvalues --- 0.16595 0.20642 0.24975 0.24994 0.25977 Eigenvalues --- 0.28349 0.32810 0.33186 0.33739 0.34871 Eigenvalues --- 0.35412 0.35457 0.35511 0.35610 0.35781 Eigenvalues --- 0.35968 0.38271 0.38724 0.39991 0.43675 Eigenvalues --- 0.43718 0.45845 1.03748 1.04303 Eigenvectors required to have negative eigenvalues: R13 R7 D1 D10 D58 1 -0.53511 -0.53511 -0.16030 0.16030 0.15352 D60 D4 D13 D7 D16 1 -0.15352 -0.14507 0.14507 -0.11999 0.11999 RFO step: Lambda0=2.176225482D-04 Lambda=-1.34520452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01474224 RMS(Int)= 0.00044534 Iteration 2 RMS(Cart)= 0.00036681 RMS(Int)= 0.00013797 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00013797 ClnCor: largest displacement from symmetrization is 9.33D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83291 0.00249 0.00000 0.00830 0.00827 2.84118 R2 2.83291 0.00249 0.00000 0.00830 0.00827 2.84118 R3 2.07772 -0.00199 0.00000 -0.00638 -0.00638 2.07134 R4 2.05188 0.00048 0.00000 0.00125 0.00125 2.05313 R5 2.62645 0.00130 0.00000 0.00747 0.00749 2.63394 R6 2.04092 0.00021 0.00000 0.00046 0.00046 2.04137 R7 4.17258 0.00078 0.00000 -0.05966 -0.05966 4.11291 R8 2.63289 0.00330 0.00000 0.00384 0.00388 2.63677 R9 2.04048 -0.00010 0.00000 -0.00051 -0.00051 2.03997 R10 2.62645 0.00130 0.00000 0.00747 0.00749 2.63394 R11 2.04048 -0.00010 0.00000 -0.00051 -0.00051 2.03997 R12 2.04092 0.00021 0.00000 0.00046 0.00046 2.04137 R13 4.17258 0.00078 0.00000 -0.05966 -0.05966 4.11291 R14 2.60428 0.00456 0.00000 0.01540 0.01545 2.61973 R15 2.77012 0.00504 0.00000 0.01386 0.01387 2.78399 R16 2.03510 -0.00009 0.00000 -0.00046 -0.00046 2.03463 R17 2.77012 0.00504 0.00000 0.01386 0.01387 2.78399 R18 2.03510 -0.00009 0.00000 -0.00046 -0.00046 2.03463 R19 2.63576 -0.00379 0.00000 -0.00894 -0.00898 2.62679 R20 2.25033 -0.00362 0.00000 -0.00354 -0.00354 2.24679 R21 2.63576 -0.00379 0.00000 -0.00894 -0.00898 2.62679 R22 2.25033 -0.00362 0.00000 -0.00354 -0.00354 2.24679 A1 1.74295 0.00017 0.00000 -0.00299 -0.00301 1.73994 A2 1.88275 -0.00045 0.00000 -0.00533 -0.00535 1.87739 A3 2.02764 0.00024 0.00000 0.00472 0.00472 2.03236 A4 1.88275 -0.00045 0.00000 -0.00533 -0.00535 1.87739 A5 2.02764 0.00024 0.00000 0.00472 0.00472 2.03236 A6 1.88958 0.00015 0.00000 0.00257 0.00258 1.89216 A7 1.86357 0.00025 0.00000 -0.00236 -0.00238 1.86119 A8 2.16163 0.00018 0.00000 -0.00054 -0.00056 2.16107 A9 1.55133 -0.00051 0.00000 0.00202 0.00203 1.55336 A10 2.16329 0.00002 0.00000 -0.00099 -0.00099 2.16230 A11 1.75026 -0.00011 0.00000 0.00659 0.00658 1.75684 A12 1.79619 -0.00033 0.00000 0.00006 0.00007 1.79626 A13 1.90097 0.00000 0.00000 -0.00029 -0.00032 1.90066 A14 2.18786 -0.00035 0.00000 -0.00263 -0.00263 2.18523 A15 2.18577 0.00036 0.00000 0.00168 0.00167 2.18744 A16 1.90097 0.00000 0.00000 -0.00029 -0.00032 1.90066 A17 2.18577 0.00036 0.00000 0.00168 0.00167 2.18744 A18 2.18786 -0.00035 0.00000 -0.00263 -0.00263 2.18523 A19 1.86357 0.00025 0.00000 -0.00236 -0.00238 1.86119 A20 2.16163 0.00018 0.00000 -0.00054 -0.00056 2.16107 A21 1.55133 -0.00051 0.00000 0.00202 0.00203 1.55336 A22 2.16329 0.00002 0.00000 -0.00099 -0.00099 2.16230 A23 1.75026 -0.00011 0.00000 0.00659 0.00658 1.75684 A24 1.79619 -0.00033 0.00000 0.00006 0.00007 1.79626 A25 1.77982 -0.00009 0.00000 0.00203 0.00205 1.78187 A26 1.70009 0.00129 0.00000 0.01979 0.01981 1.71990 A27 1.61851 -0.00074 0.00000 0.00865 0.00875 1.62726 A28 1.87477 -0.00046 0.00000 0.00143 0.00129 1.87606 A29 2.22315 0.00049 0.00000 -0.00445 -0.00460 2.21855 A30 2.10255 -0.00015 0.00000 -0.00988 -0.01012 2.09243 A31 1.77982 -0.00009 0.00000 0.00203 0.00205 1.78187 A32 1.70009 0.00129 0.00000 0.01979 0.01981 1.71990 A33 1.61851 -0.00074 0.00000 0.00865 0.00875 1.62726 A34 1.87477 -0.00046 0.00000 0.00143 0.00129 1.87606 A35 2.22315 0.00049 0.00000 -0.00445 -0.00460 2.21855 A36 2.10255 -0.00015 0.00000 -0.00988 -0.01012 2.09243 A37 1.88422 -0.00303 0.00000 -0.01059 -0.01112 1.87310 A38 2.28686 -0.00100 0.00000 -0.00372 -0.00426 2.28260 A39 2.11183 0.00406 0.00000 0.01563 0.01509 2.12692 A40 1.88354 0.00726 0.00000 0.02949 0.02950 1.91304 A41 1.88422 -0.00303 0.00000 -0.01059 -0.01112 1.87310 A42 2.28686 -0.00100 0.00000 -0.00372 -0.00426 2.28260 A43 2.11183 0.00406 0.00000 0.01563 0.01509 2.12692 D1 -0.48554 0.00101 0.00000 -0.01264 -0.01264 -0.49817 D2 3.09664 0.00003 0.00000 -0.00384 -0.00385 3.09280 D3 1.26686 0.00075 0.00000 -0.00522 -0.00524 1.26162 D4 1.47873 0.00044 0.00000 -0.02148 -0.02146 1.45727 D5 -1.22228 -0.00054 0.00000 -0.01268 -0.01267 -1.23495 D6 -3.05207 0.00018 0.00000 -0.01406 -0.01406 -3.06613 D7 -2.68043 0.00045 0.00000 -0.01904 -0.01904 -2.69947 D8 0.90175 -0.00054 0.00000 -0.01025 -0.01025 0.89150 D9 -0.92804 0.00018 0.00000 -0.01163 -0.01164 -0.93968 D10 0.48554 -0.00101 0.00000 0.01264 0.01264 0.49817 D11 -3.09664 -0.00003 0.00000 0.00384 0.00385 -3.09280 D12 -1.26686 -0.00075 0.00000 0.00522 0.00524 -1.26162 D13 -1.47873 -0.00044 0.00000 0.02148 0.02146 -1.45727 D14 1.22228 0.00054 0.00000 0.01268 0.01267 1.23495 D15 3.05207 -0.00018 0.00000 0.01406 0.01406 3.06613 D16 2.68043 -0.00045 0.00000 0.01904 0.01904 2.69947 D17 -0.90175 0.00054 0.00000 0.01025 0.01025 -0.89150 D18 0.92804 -0.00018 0.00000 0.01163 0.01164 0.93968 D19 0.32315 -0.00067 0.00000 0.00858 0.00858 0.33173 D20 -2.95311 -0.00062 0.00000 -0.00090 -0.00090 -2.95401 D21 3.02363 0.00036 0.00000 -0.00008 -0.00008 3.02355 D22 -0.25263 0.00041 0.00000 -0.00957 -0.00956 -0.26219 D23 -1.28168 -0.00015 0.00000 0.00486 0.00487 -1.27681 D24 1.72525 -0.00010 0.00000 -0.00463 -0.00461 1.72064 D25 -0.67880 -0.00009 0.00000 -0.00046 -0.00045 -0.67925 D26 -2.59240 0.00006 0.00000 -0.00777 -0.00776 -2.60016 D27 1.57535 0.00017 0.00000 -0.00194 -0.00202 1.57334 D28 1.18606 0.00007 0.00000 -0.00226 -0.00226 1.18380 D29 -0.72754 0.00022 0.00000 -0.00956 -0.00956 -0.73711 D30 -2.84297 0.00033 0.00000 -0.00374 -0.00382 -2.84679 D31 -2.85264 -0.00009 0.00000 -0.00045 -0.00042 -2.85307 D32 1.51694 0.00006 0.00000 -0.00775 -0.00773 1.50921 D33 -0.59849 0.00017 0.00000 -0.00193 -0.00199 -0.60048 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.00713 -0.00002 0.00000 -0.00988 -0.00991 2.99722 D36 -3.00713 0.00002 0.00000 0.00988 0.00991 -2.99722 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.32315 0.00067 0.00000 -0.00858 -0.00858 -0.33173 D39 -3.02363 -0.00036 0.00000 0.00008 0.00008 -3.02355 D40 1.28168 0.00015 0.00000 -0.00486 -0.00487 1.27681 D41 2.95311 0.00062 0.00000 0.00090 0.00090 2.95401 D42 0.25263 -0.00041 0.00000 0.00957 0.00956 0.26219 D43 -1.72525 0.00010 0.00000 0.00463 0.00461 -1.72064 D44 0.67880 0.00009 0.00000 0.00046 0.00045 0.67925 D45 2.59240 -0.00006 0.00000 0.00777 0.00776 2.60016 D46 -1.57535 -0.00017 0.00000 0.00194 0.00202 -1.57334 D47 -1.18606 -0.00007 0.00000 0.00226 0.00226 -1.18380 D48 0.72754 -0.00022 0.00000 0.00956 0.00956 0.73711 D49 2.84297 -0.00033 0.00000 0.00374 0.00382 2.84679 D50 2.85264 0.00009 0.00000 0.00045 0.00042 2.85307 D51 -1.51694 -0.00006 0.00000 0.00775 0.00773 -1.50921 D52 0.59849 -0.00017 0.00000 0.00193 0.00199 0.60048 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.77693 -0.00124 0.00000 -0.02262 -0.02267 -1.79960 D55 1.79610 -0.00086 0.00000 0.01136 0.01140 1.80750 D56 1.77693 0.00124 0.00000 0.02262 0.02267 1.79960 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.71016 0.00038 0.00000 0.03398 0.03407 -2.67609 D59 -1.79610 0.00086 0.00000 -0.01136 -0.01140 -1.80750 D60 2.71016 -0.00038 0.00000 -0.03398 -0.03407 2.67609 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.71152 0.00135 0.00000 0.04026 0.04014 1.75166 D63 -1.40446 0.00016 0.00000 -0.02198 -0.02186 -1.42632 D64 -0.12239 0.00109 0.00000 0.03065 0.03042 -0.09197 D65 3.04481 -0.00010 0.00000 -0.03159 -0.03158 3.01323 D66 -2.86819 0.00124 0.00000 0.06048 0.06021 -2.80798 D67 0.29902 0.00004 0.00000 -0.00176 -0.00179 0.29723 D68 -1.71152 -0.00135 0.00000 -0.04026 -0.04014 -1.75166 D69 1.40446 -0.00016 0.00000 0.02198 0.02186 1.42632 D70 0.12239 -0.00109 0.00000 -0.03065 -0.03042 0.09197 D71 -3.04481 0.00010 0.00000 0.03159 0.03158 -3.01323 D72 2.86819 -0.00124 0.00000 -0.06048 -0.06021 2.80798 D73 -0.29902 -0.00004 0.00000 0.00176 0.00179 -0.29723 D74 -0.19931 0.00075 0.00000 0.04633 0.04674 -0.15257 D75 2.96483 -0.00022 0.00000 -0.00816 -0.00824 2.95658 D76 0.19931 -0.00075 0.00000 -0.04633 -0.04674 0.15257 D77 -2.96483 0.00022 0.00000 0.00816 0.00824 -2.95658 Item Value Threshold Converged? Maximum Force 0.007255 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.082751 0.001800 NO RMS Displacement 0.014687 0.001200 NO Predicted change in Energy=-5.778023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003712 0.004686 -0.001255 2 6 0 -0.004953 0.048161 1.501605 3 6 0 1.328253 -0.012003 1.903702 4 6 0 2.141502 0.343850 0.827175 5 6 0 1.334571 0.634295 -0.271571 6 1 0 1.715425 0.835184 -1.262292 7 1 0 3.207180 0.508551 0.877531 8 1 0 1.666226 -0.165722 2.917348 9 1 0 -0.833586 -0.280184 2.111926 10 1 0 0.058977 -1.047565 -0.301725 11 1 0 -0.858915 0.453339 -0.499002 12 6 0 -0.298304 2.202417 1.401085 13 6 0 0.509688 2.555969 0.331516 14 6 0 1.736321 3.157288 0.883038 15 8 0 1.672534 3.032857 2.266024 16 6 0 0.412195 2.577892 2.635831 17 8 0 0.055859 2.569357 3.770092 18 8 0 2.644723 3.702164 0.343118 19 1 0 0.193646 2.802717 -0.667721 20 1 0 -1.371650 2.117793 1.404317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503490 0.000000 3 C 2.324494 1.393822 0.000000 4 C 2.324494 2.269263 1.395319 0.000000 5 C 1.503490 2.298268 2.269263 1.393822 0.000000 6 H 2.288094 3.349363 3.300174 2.188338 1.080247 7 H 3.366894 3.304425 2.203264 1.079506 2.200662 8 H 3.366894 2.200662 1.079506 2.203264 3.304425 9 H 2.288094 1.080247 2.188338 3.300174 3.349363 10 H 1.096104 2.111091 2.747246 2.747246 2.111091 11 H 1.086469 2.212657 3.282261 3.282261 2.212657 12 C 2.623617 2.176460 2.793200 3.120304 2.814794 13 C 2.623617 2.814794 3.120304 2.793200 2.176460 14 C 3.707909 3.616813 3.354501 2.843014 2.803573 15 O 4.137653 3.508092 3.085608 3.085608 3.508092 16 C 3.707909 2.803573 2.843014 3.354501 3.616813 17 O 4.561156 3.392073 3.430134 4.238343 4.659894 18 O 4.561156 4.659894 4.238343 3.430134 3.392073 19 H 2.883072 3.511837 3.977713 3.474894 2.482076 20 H 2.883072 2.482076 3.474894 3.977713 3.511837 6 7 8 9 10 6 H 0.000000 7 H 2.628852 0.000000 8 H 4.298095 2.643867 0.000000 9 H 4.373425 4.298095 2.628852 0.000000 10 H 2.685378 3.704501 3.704501 2.685378 0.000000 11 H 2.712129 4.293137 4.293137 2.712129 1.770355 12 C 3.608048 3.928321 3.430235 2.637258 3.686407 13 C 2.637258 3.430235 3.928321 3.608048 3.686407 14 C 3.161494 3.029730 3.896887 4.464392 4.679523 15 O 4.156996 3.264226 3.264226 4.156996 5.083969 16 C 4.464392 3.896887 3.029730 3.161494 4.679523 17 O 5.575519 4.748121 3.286505 3.414749 5.446268 18 O 3.414749 3.286505 4.748121 5.575519 5.446268 19 H 2.557443 4.090525 4.881889 4.276204 3.869982 20 H 4.276204 4.881889 4.090525 2.557443 3.869982 11 12 13 14 15 11 H 0.000000 12 C 2.642705 0.000000 13 C 2.642705 1.386300 0.000000 14 C 3.994574 2.306480 1.473224 0.000000 15 O 4.550551 2.306935 2.306935 1.390037 0.000000 16 C 3.994574 1.473224 2.306480 2.271848 1.390037 17 O 4.851753 2.423277 3.468421 3.391858 2.256256 18 O 4.851753 3.468421 2.423277 1.188948 2.256256 19 H 2.579908 2.209601 1.076681 2.215947 3.293468 20 H 2.579908 1.076681 2.209601 3.318398 3.293468 16 17 18 19 20 16 C 0.000000 17 O 1.188948 0.000000 18 O 3.391858 4.441804 0.000000 19 H 3.318398 4.446080 2.799747 0.000000 20 H 2.215947 2.799747 4.446080 2.685631 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 -0.706290 -2.247460 0.000000 2 6 0 -0.013318 -1.569401 1.149134 3 6 0 1.257792 -1.218419 0.697659 4 6 0 1.257792 -1.218419 -0.697659 5 6 0 -0.013318 -1.569401 -1.149134 6 1 0 -0.256503 -1.746107 -2.186713 7 1 0 2.064158 -0.864317 -1.321934 8 1 0 2.064158 -0.864317 1.321934 9 1 0 -0.256503 -1.746107 2.186713 10 1 0 -0.395541 -3.298592 0.000000 11 1 0 -1.792134 -2.210618 0.000000 12 6 0 -1.118842 0.249079 0.693150 13 6 0 -1.118842 0.249079 -0.693150 14 6 0 -0.115035 1.232294 -1.135924 15 8 0 0.535941 1.699316 0.000000 16 6 0 -0.115035 1.232294 1.135924 17 8 0 0.141792 1.645161 2.220902 18 8 0 0.141792 1.645161 -2.220902 19 1 0 -1.936629 -0.012461 -1.342816 20 1 0 -1.936629 -0.012461 1.342816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4053121 1.1278066 0.8293111 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.6456336709 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. NBasis= 472 RedAO= T EigKep= 3.63D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000074 Ang= -0.01 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.362976461 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0056 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 -0.000889477 0.000275581 -0.000580850 2 6 -0.001459216 -0.000855248 -0.001311862 3 6 0.002963816 0.001502018 -0.000941209 4 6 -0.000342833 0.000055131 0.003435923 5 6 -0.001393391 -0.000826445 -0.001398997 6 1 -0.000224535 0.000598789 0.000020258 7 1 0.000132632 -0.000106032 -0.000129107 8 1 -0.000042070 -0.000182476 0.000102153 9 1 -0.000231778 0.000595619 0.000029846 10 1 -0.000154625 -0.000262643 -0.000203628 11 1 0.000315052 0.000479206 0.000396406 12 6 -0.000400311 -0.004321608 0.000095335 13 6 0.001242162 -0.003602912 -0.002078867 14 6 -0.001938716 0.006791278 0.004129086 15 8 -0.000219835 -0.002321359 -0.000933411 16 6 0.001073017 0.008109118 0.000142347 17 8 0.001674649 -0.002888682 -0.001336545 18 8 0.000193620 -0.003536734 0.000623947 19 1 -0.000066314 0.000284915 -0.000139974 20 1 -0.000231848 0.000212483 0.000079149 ------------------------------------------------------------------- Cartesian Forces: Max 0.008109118 RMS 0.001998707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370321 RMS 0.000707031 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02885 0.00901 0.01213 0.01473 0.01883 Eigenvalues --- 0.02073 0.02134 0.02376 0.02962 0.03390 Eigenvalues --- 0.03501 0.03553 0.03892 0.04357 0.05032 Eigenvalues --- 0.05733 0.06467 0.06736 0.06910 0.07383 Eigenvalues --- 0.07391 0.07534 0.08107 0.09692 0.10310 Eigenvalues --- 0.10987 0.13318 0.13640 0.15710 0.15838 Eigenvalues --- 0.16588 0.20934 0.24961 0.24965 0.26085 Eigenvalues --- 0.28343 0.32820 0.32967 0.33666 0.34872 Eigenvalues --- 0.35412 0.35457 0.35511 0.35610 0.35781 Eigenvalues --- 0.35982 0.38266 0.38695 0.39986 0.43730 Eigenvalues --- 0.43734 0.45963 1.03662 1.04303 Eigenvectors required to have negative eigenvalues: R13 R7 D73 D67 D58 1 0.54042 0.54042 0.18317 -0.18317 -0.16889 D60 D1 D10 D4 D13 1 0.16889 0.13496 -0.13496 0.13013 -0.13013 RFO step: Lambda0=1.370479973D-04 Lambda=-6.57973950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00898473 RMS(Int)= 0.00018358 Iteration 2 RMS(Cart)= 0.00014836 RMS(Int)= 0.00008008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008008 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84118 0.00015 0.00000 -0.00077 -0.00080 2.84039 R2 2.84118 0.00015 0.00000 -0.00077 -0.00080 2.84039 R3 2.07134 0.00031 0.00000 0.00054 0.00054 2.07188 R4 2.05313 -0.00024 0.00000 -0.00035 -0.00035 2.05278 R5 2.63394 0.00174 0.00000 -0.00501 -0.00500 2.62894 R6 2.04137 0.00001 0.00000 -0.00015 -0.00015 2.04122 R7 4.11291 -0.00077 0.00000 0.04868 0.04868 4.16159 R8 2.63677 -0.00237 0.00000 0.00444 0.00446 2.64123 R9 2.03997 0.00011 0.00000 0.00012 0.00012 2.04009 R10 2.63394 0.00174 0.00000 -0.00501 -0.00500 2.62894 R11 2.03997 0.00011 0.00000 0.00012 0.00012 2.04009 R12 2.04137 0.00001 0.00000 -0.00015 -0.00015 2.04122 R13 4.11291 -0.00077 0.00000 0.04868 0.04868 4.16159 R14 2.61973 -0.00007 0.00000 -0.00794 -0.00792 2.61181 R15 2.78399 0.00163 0.00000 0.00381 0.00381 2.78780 R16 2.03463 0.00022 0.00000 0.00018 0.00018 2.03481 R17 2.78399 0.00163 0.00000 0.00381 0.00381 2.78780 R18 2.03463 0.00022 0.00000 0.00018 0.00018 2.03481 R19 2.62679 -0.00235 0.00000 -0.00474 -0.00475 2.62204 R20 2.24679 -0.00176 0.00000 -0.00108 -0.00108 2.24571 R21 2.62679 -0.00235 0.00000 -0.00474 -0.00475 2.62204 R22 2.24679 -0.00176 0.00000 -0.00108 -0.00108 2.24571 A1 1.73994 -0.00054 0.00000 0.00303 0.00300 1.74294 A2 1.87739 0.00009 0.00000 -0.00331 -0.00330 1.87410 A3 2.03236 0.00016 0.00000 0.00160 0.00160 2.03396 A4 1.87739 0.00009 0.00000 -0.00331 -0.00330 1.87410 A5 2.03236 0.00016 0.00000 0.00160 0.00160 2.03396 A6 1.89216 0.00001 0.00000 -0.00020 -0.00021 1.89195 A7 1.86119 0.00027 0.00000 0.00453 0.00443 1.86561 A8 2.16107 -0.00002 0.00000 0.00249 0.00238 2.16345 A9 1.55336 0.00001 0.00000 -0.00550 -0.00548 1.54788 A10 2.16230 -0.00004 0.00000 0.00426 0.00413 2.16643 A11 1.75684 -0.00022 0.00000 -0.01020 -0.01020 1.74664 A12 1.79626 -0.00020 0.00000 -0.00794 -0.00792 1.78834 A13 1.90066 0.00010 0.00000 0.00064 0.00061 1.90127 A14 2.18523 -0.00013 0.00000 -0.00056 -0.00055 2.18468 A15 2.18744 0.00004 0.00000 0.00027 0.00028 2.18771 A16 1.90066 0.00010 0.00000 0.00064 0.00061 1.90127 A17 2.18744 0.00004 0.00000 0.00027 0.00028 2.18771 A18 2.18523 -0.00013 0.00000 -0.00056 -0.00055 2.18468 A19 1.86119 0.00027 0.00000 0.00453 0.00443 1.86561 A20 2.16107 -0.00002 0.00000 0.00249 0.00238 2.16345 A21 1.55336 0.00001 0.00000 -0.00550 -0.00548 1.54788 A22 2.16230 -0.00004 0.00000 0.00426 0.00413 2.16643 A23 1.75684 -0.00022 0.00000 -0.01020 -0.01020 1.74664 A24 1.79626 -0.00020 0.00000 -0.00794 -0.00792 1.78834 A25 1.78187 -0.00005 0.00000 -0.00101 -0.00101 1.78086 A26 1.71990 0.00094 0.00000 -0.00075 -0.00078 1.71913 A27 1.62726 -0.00045 0.00000 -0.00797 -0.00794 1.61931 A28 1.87606 -0.00098 0.00000 -0.00116 -0.00110 1.87497 A29 2.21855 0.00047 0.00000 0.00401 0.00396 2.22251 A30 2.09243 0.00039 0.00000 0.00199 0.00193 2.09436 A31 1.78187 -0.00005 0.00000 -0.00101 -0.00101 1.78086 A32 1.71990 0.00094 0.00000 -0.00075 -0.00078 1.71913 A33 1.62726 -0.00045 0.00000 -0.00797 -0.00794 1.61931 A34 1.87606 -0.00098 0.00000 -0.00116 -0.00110 1.87497 A35 2.21855 0.00047 0.00000 0.00401 0.00396 2.22251 A36 2.09243 0.00039 0.00000 0.00199 0.00193 2.09436 A37 1.87310 0.00105 0.00000 0.00204 0.00187 1.87497 A38 2.28260 -0.00037 0.00000 -0.00086 -0.00126 2.28134 A39 2.12692 -0.00061 0.00000 0.00031 -0.00010 2.12682 A40 1.91304 -0.00031 0.00000 -0.00267 -0.00245 1.91059 A41 1.87310 0.00105 0.00000 0.00204 0.00187 1.87497 A42 2.28260 -0.00037 0.00000 -0.00086 -0.00126 2.28134 A43 2.12692 -0.00061 0.00000 0.00031 -0.00010 2.12682 D1 -0.49817 0.00038 0.00000 0.02001 0.02002 -0.47815 D2 3.09280 -0.00008 0.00000 -0.00516 -0.00517 3.08763 D3 1.26162 0.00016 0.00000 0.00787 0.00786 1.26948 D4 1.45727 0.00029 0.00000 0.01660 0.01661 1.47387 D5 -1.23495 -0.00018 0.00000 -0.00858 -0.00858 -1.24353 D6 -3.06613 0.00007 0.00000 0.00446 0.00445 -3.06168 D7 -2.69947 0.00049 0.00000 0.01483 0.01485 -2.68462 D8 0.89150 0.00002 0.00000 -0.01034 -0.01034 0.88116 D9 -0.93968 0.00027 0.00000 0.00270 0.00269 -0.93699 D10 0.49817 -0.00038 0.00000 -0.02001 -0.02002 0.47815 D11 -3.09280 0.00008 0.00000 0.00516 0.00517 -3.08763 D12 -1.26162 -0.00016 0.00000 -0.00787 -0.00786 -1.26948 D13 -1.45727 -0.00029 0.00000 -0.01660 -0.01661 -1.47387 D14 1.23495 0.00018 0.00000 0.00858 0.00858 1.24353 D15 3.06613 -0.00007 0.00000 -0.00446 -0.00445 3.06168 D16 2.69947 -0.00049 0.00000 -0.01483 -0.01485 2.68462 D17 -0.89150 -0.00002 0.00000 0.01034 0.01034 -0.88116 D18 0.93968 -0.00027 0.00000 -0.00270 -0.00269 0.93699 D19 0.33173 -0.00012 0.00000 -0.01321 -0.01324 0.31849 D20 -2.95401 -0.00008 0.00000 -0.01069 -0.01072 -2.96472 D21 3.02355 0.00035 0.00000 0.01141 0.01144 3.03499 D22 -0.26219 0.00039 0.00000 0.01393 0.01396 -0.24823 D23 -1.27681 -0.00011 0.00000 -0.00515 -0.00514 -1.28194 D24 1.72064 -0.00008 0.00000 -0.00262 -0.00262 1.71802 D25 -0.67925 -0.00029 0.00000 -0.00041 -0.00039 -0.67965 D26 -2.60016 0.00049 0.00000 0.00126 0.00122 -2.59894 D27 1.57334 0.00004 0.00000 0.00100 0.00100 1.57434 D28 1.18380 -0.00002 0.00000 0.00276 0.00275 1.18655 D29 -0.73711 0.00076 0.00000 0.00442 0.00436 -0.73275 D30 -2.84679 0.00031 0.00000 0.00417 0.00414 -2.84265 D31 -2.85307 -0.00025 0.00000 -0.00043 -0.00039 -2.85346 D32 1.50921 0.00053 0.00000 0.00124 0.00122 1.51042 D33 -0.60048 0.00009 0.00000 0.00098 0.00100 -0.59948 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.99722 0.00002 0.00000 0.00244 0.00244 2.99966 D36 -2.99722 -0.00002 0.00000 -0.00244 -0.00244 -2.99966 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.33173 0.00012 0.00000 0.01321 0.01324 -0.31849 D39 -3.02355 -0.00035 0.00000 -0.01141 -0.01144 -3.03499 D40 1.27681 0.00011 0.00000 0.00515 0.00514 1.28194 D41 2.95401 0.00008 0.00000 0.01069 0.01072 2.96472 D42 0.26219 -0.00039 0.00000 -0.01393 -0.01396 0.24823 D43 -1.72064 0.00008 0.00000 0.00262 0.00262 -1.71802 D44 0.67925 0.00029 0.00000 0.00041 0.00039 0.67965 D45 2.60016 -0.00049 0.00000 -0.00126 -0.00122 2.59894 D46 -1.57334 -0.00004 0.00000 -0.00100 -0.00100 -1.57434 D47 -1.18380 0.00002 0.00000 -0.00276 -0.00275 -1.18655 D48 0.73711 -0.00076 0.00000 -0.00442 -0.00436 0.73275 D49 2.84679 -0.00031 0.00000 -0.00417 -0.00414 2.84265 D50 2.85307 0.00025 0.00000 0.00043 0.00039 2.85346 D51 -1.50921 -0.00053 0.00000 -0.00124 -0.00122 -1.51042 D52 0.60048 -0.00009 0.00000 -0.00098 -0.00100 0.59948 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.79960 -0.00071 0.00000 0.00154 0.00154 -1.79805 D55 1.80750 -0.00044 0.00000 -0.00971 -0.00973 1.79777 D56 1.79960 0.00071 0.00000 -0.00154 -0.00154 1.79805 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.67609 0.00027 0.00000 -0.01125 -0.01127 -2.68736 D59 -1.80750 0.00044 0.00000 0.00971 0.00973 -1.79777 D60 2.67609 -0.00027 0.00000 0.01125 0.01127 2.68736 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.75166 -0.00061 0.00000 -0.00478 -0.00478 1.74688 D63 -1.42632 0.00152 0.00000 0.04352 0.04352 -1.38280 D64 -0.09197 -0.00067 0.00000 -0.00313 -0.00314 -0.09511 D65 3.01323 0.00147 0.00000 0.04516 0.04516 3.05839 D66 -2.80798 -0.00048 0.00000 -0.01414 -0.01415 -2.82213 D67 0.29723 0.00165 0.00000 0.03415 0.03414 0.33137 D68 -1.75166 0.00061 0.00000 0.00478 0.00478 -1.74688 D69 1.42632 -0.00152 0.00000 -0.04352 -0.04352 1.38280 D70 0.09197 0.00067 0.00000 0.00313 0.00314 0.09511 D71 -3.01323 -0.00147 0.00000 -0.04516 -0.04516 -3.05839 D72 2.80798 0.00048 0.00000 0.01414 0.01415 2.82213 D73 -0.29723 -0.00165 0.00000 -0.03415 -0.03414 -0.33137 D74 -0.15257 -0.00112 0.00000 -0.00499 -0.00501 -0.15758 D75 2.95658 0.00078 0.00000 0.03803 0.03805 2.99464 D76 0.15257 0.00112 0.00000 0.00499 0.00501 0.15758 D77 -2.95658 -0.00078 0.00000 -0.03803 -0.03805 -2.99464 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.048084 0.001800 NO RMS Displacement 0.008991 0.001200 NO Predicted change in Energy=-2.662921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003351 0.000698 -0.002300 2 6 0 -0.003056 0.035640 1.500362 3 6 0 1.327095 -0.008649 1.905465 4 6 0 2.141719 0.347806 0.827117 5 6 0 1.337783 0.622349 -0.274556 6 1 0 1.716670 0.830199 -1.264508 7 1 0 3.206051 0.520977 0.878890 8 1 0 1.663392 -0.154042 2.920964 9 1 0 -0.833697 -0.285762 2.111506 10 1 0 0.055751 -1.051305 -0.305398 11 1 0 -0.857559 0.452928 -0.498114 12 6 0 -0.302633 2.215046 1.399274 13 6 0 0.502917 2.567529 0.332938 14 6 0 1.731101 3.168535 0.886742 15 8 0 1.670459 3.040633 2.267027 16 6 0 0.410510 2.590685 2.634856 17 8 0 0.068432 2.543912 3.771972 18 8 0 2.658009 3.677031 0.344054 19 1 0 0.191635 2.806227 -0.669844 20 1 0 -1.375247 2.120608 1.404294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503068 0.000000 3 C 2.325886 1.391176 0.000000 4 C 2.325886 2.269530 1.397679 0.000000 5 C 1.503068 2.300524 2.269530 1.391176 0.000000 6 H 2.289041 3.351609 3.302145 2.188211 1.080167 7 H 3.368598 3.304565 2.205638 1.079571 2.197985 8 H 3.368598 2.197985 1.079571 2.205638 3.304565 9 H 2.289041 1.080167 2.188211 3.302145 3.351609 10 H 1.096390 2.108477 2.755243 2.755243 2.108477 11 H 1.086284 2.213190 3.280695 3.280695 2.213190 12 C 2.637673 2.202221 2.803044 3.128706 2.833611 13 C 2.637673 2.833611 3.128706 2.803044 2.202221 14 C 3.719396 3.633024 3.360880 2.851083 2.826017 15 O 4.146407 3.523976 3.089780 3.089780 3.523976 16 C 3.719396 2.826017 2.851083 3.360880 3.633024 17 O 4.551728 3.384783 3.403476 4.218243 4.655969 18 O 4.551728 4.655969 4.218243 3.403476 3.384783 19 H 2.890437 3.524748 3.980579 3.476717 2.497845 20 H 2.890437 2.497845 3.476717 3.980579 3.524748 6 7 8 9 10 6 H 0.000000 7 H 2.628313 0.000000 8 H 4.299970 2.646794 0.000000 9 H 4.375752 4.299970 2.628313 0.000000 10 H 2.686745 3.714701 3.714701 2.686745 0.000000 11 H 2.712258 4.291119 4.291119 2.712258 1.770308 12 C 3.618165 3.930844 3.434148 2.653930 3.701810 13 C 2.653930 3.434148 3.930844 3.618165 3.701810 14 C 3.177404 3.030693 3.896429 4.473299 4.694150 15 O 4.166520 3.260925 3.260925 4.166520 5.095940 16 C 4.473299 3.896429 3.030693 3.177404 4.694150 17 O 5.569527 4.723013 3.247626 3.402652 5.436055 18 O 3.402652 3.247626 4.723013 5.569527 5.436055 19 H 2.565939 4.087499 4.880898 4.283411 3.877092 20 H 4.283411 4.880898 4.087499 2.565939 3.877092 11 12 13 14 15 11 H 0.000000 12 C 2.648223 0.000000 13 C 2.648223 1.382110 0.000000 14 C 3.999188 2.303888 1.475242 0.000000 15 O 4.553360 2.308176 2.308176 1.387524 0.000000 16 C 3.999188 1.475242 2.303888 2.265783 1.387524 17 O 4.843894 2.423951 3.466452 3.388093 2.253460 18 O 4.843894 3.466452 2.423951 1.188376 2.253460 19 H 2.582308 2.207950 1.076775 2.219050 3.296525 20 H 2.582308 1.076775 2.207950 3.318946 3.296525 16 17 18 19 20 16 C 0.000000 17 O 1.188376 0.000000 18 O 3.388093 4.443028 0.000000 19 H 3.318946 4.451260 2.805226 0.000000 20 H 2.219050 2.805226 4.451260 2.688353 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 -0.703008 -2.251156 0.000000 2 6 0 -0.006752 -1.579337 1.150262 3 6 0 1.256668 -1.211426 0.698839 4 6 0 1.256668 -1.211426 -0.698839 5 6 0 -0.006752 -1.579337 -1.150262 6 1 0 -0.253519 -1.750288 -2.187876 7 1 0 2.058791 -0.848110 -1.323397 8 1 0 2.058791 -0.848110 1.323397 9 1 0 -0.253519 -1.750288 2.187876 10 1 0 -0.394703 -3.303306 0.000000 11 1 0 -1.788584 -2.211937 0.000000 12 6 0 -1.130159 0.258287 0.691055 13 6 0 -1.130159 0.258287 -0.691055 14 6 0 -0.125551 1.244128 -1.132892 15 8 0 0.527207 1.708549 0.000000 16 6 0 -0.125551 1.244128 1.132892 17 8 0 0.157956 1.627225 2.221514 18 8 0 0.157956 1.627225 -2.221514 19 1 0 -1.942314 -0.012420 -1.344176 20 1 0 -1.942314 -0.012420 1.344176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4033125 1.1264712 0.8293414 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.2192140384 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. NBasis= 472 RedAO= T EigKep= 3.65D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000205 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.363319308 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0056 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 -0.000149819 0.000518929 0.000058356 2 6 -0.000277082 -0.001818939 -0.000800111 3 6 0.001043711 0.001262005 -0.000511511 4 6 -0.000500602 0.000586261 0.001532752 5 6 -0.000267668 -0.001814820 -0.000812574 6 1 -0.000168272 0.000457358 0.000050362 7 1 0.000059778 -0.000134716 -0.000105724 8 1 -0.000035870 -0.000176568 0.000020889 9 1 -0.000144621 0.000467707 0.000019054 10 1 -0.000303189 -0.000210083 -0.000298485 11 1 0.000249751 0.000458287 0.000340161 12 6 -0.000794501 -0.000166975 0.000146582 13 6 -0.000073243 0.000148625 -0.000808174 14 6 0.000449425 0.000410485 0.002030673 15 8 -0.001102147 0.000410179 -0.000697016 16 6 0.001848348 0.001022610 0.000178868 17 8 0.000200705 -0.000305861 -0.000294262 18 8 -0.000109373 -0.000441541 0.000116200 19 1 0.000142043 -0.000290654 -0.000221627 20 1 -0.000067375 -0.000382289 0.000055588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030673 RMS 0.000687497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162812 RMS 0.000284124 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01978 0.00901 0.01127 0.01213 0.02017 Eigenvalues --- 0.02073 0.02208 0.02376 0.02963 0.03267 Eigenvalues --- 0.03502 0.03893 0.03962 0.04404 0.05100 Eigenvalues --- 0.05734 0.06469 0.06738 0.06849 0.07384 Eigenvalues --- 0.07396 0.07539 0.08109 0.09466 0.10312 Eigenvalues --- 0.10996 0.13320 0.13622 0.15712 0.15834 Eigenvalues --- 0.16598 0.20996 0.24993 0.24999 0.26171 Eigenvalues --- 0.28352 0.32554 0.32819 0.33560 0.34873 Eigenvalues --- 0.35412 0.35456 0.35511 0.35597 0.35781 Eigenvalues --- 0.35903 0.38260 0.38601 0.39993 0.43718 Eigenvalues --- 0.43734 0.46033 1.03752 1.04303 Eigenvectors required to have negative eigenvalues: R13 R7 D58 D60 D1 1 -0.54952 -0.54952 0.16497 -0.16497 -0.14495 D10 D4 D13 D73 D67 1 0.14495 -0.13429 0.13429 -0.13132 0.13132 RFO step: Lambda0=1.905130621D-05 Lambda=-1.61180257D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753624 RMS(Int)= 0.00009244 Iteration 2 RMS(Cart)= 0.00010125 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002029 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84039 -0.00011 0.00000 -0.00120 -0.00119 2.83919 R2 2.84039 -0.00011 0.00000 -0.00120 -0.00119 2.83919 R3 2.07188 0.00027 0.00000 0.00170 0.00170 2.07357 R4 2.05278 -0.00017 0.00000 -0.00099 -0.00099 2.05179 R5 2.62894 0.00045 0.00000 0.00287 0.00286 2.63181 R6 2.04122 -0.00002 0.00000 -0.00011 -0.00011 2.04111 R7 4.16159 0.00014 0.00000 -0.02669 -0.02669 4.13490 R8 2.64123 -0.00108 0.00000 -0.00593 -0.00594 2.63529 R9 2.04009 0.00004 0.00000 0.00021 0.00021 2.04030 R10 2.62894 0.00045 0.00000 0.00287 0.00286 2.63181 R11 2.04009 0.00004 0.00000 0.00021 0.00021 2.04030 R12 2.04122 -0.00002 0.00000 -0.00011 -0.00011 2.04111 R13 4.16159 0.00014 0.00000 -0.02669 -0.02669 4.13490 R14 2.61181 0.00022 0.00000 0.00279 0.00280 2.61461 R15 2.78780 0.00085 0.00000 0.00423 0.00424 2.79204 R16 2.03481 0.00011 0.00000 0.00057 0.00057 2.03538 R17 2.78780 0.00085 0.00000 0.00423 0.00424 2.79204 R18 2.03481 0.00011 0.00000 0.00057 0.00057 2.03538 R19 2.62204 -0.00116 0.00000 -0.00529 -0.00531 2.61673 R20 2.24571 -0.00033 0.00000 -0.00049 -0.00049 2.24522 R21 2.62204 -0.00116 0.00000 -0.00529 -0.00531 2.61673 R22 2.24571 -0.00033 0.00000 -0.00049 -0.00049 2.24522 A1 1.74294 -0.00015 0.00000 -0.00179 -0.00180 1.74114 A2 1.87410 0.00003 0.00000 0.00236 0.00236 1.87646 A3 2.03396 0.00003 0.00000 -0.00265 -0.00266 2.03130 A4 1.87410 0.00003 0.00000 0.00236 0.00236 1.87646 A5 2.03396 0.00003 0.00000 -0.00265 -0.00266 2.03130 A6 1.89195 0.00001 0.00000 0.00274 0.00275 1.89470 A7 1.86561 0.00011 0.00000 0.00319 0.00318 1.86879 A8 2.16345 0.00002 0.00000 -0.00011 -0.00013 2.16332 A9 1.54788 -0.00001 0.00000 -0.00227 -0.00227 1.54561 A10 2.16643 0.00006 0.00000 0.00170 0.00167 2.16810 A11 1.74664 -0.00021 0.00000 -0.00354 -0.00354 1.74310 A12 1.78834 -0.00019 0.00000 -0.00459 -0.00458 1.78375 A13 1.90127 0.00007 0.00000 -0.00021 -0.00021 1.90106 A14 2.18468 -0.00009 0.00000 -0.00039 -0.00039 2.18429 A15 2.18771 0.00003 0.00000 0.00088 0.00088 2.18859 A16 1.90127 0.00007 0.00000 -0.00021 -0.00021 1.90106 A17 2.18771 0.00003 0.00000 0.00088 0.00088 2.18859 A18 2.18468 -0.00009 0.00000 -0.00039 -0.00039 2.18429 A19 1.86561 0.00011 0.00000 0.00319 0.00318 1.86879 A20 2.16345 0.00002 0.00000 -0.00011 -0.00013 2.16332 A21 1.54788 -0.00001 0.00000 -0.00227 -0.00227 1.54561 A22 2.16643 0.00006 0.00000 0.00170 0.00167 2.16810 A23 1.74664 -0.00021 0.00000 -0.00354 -0.00354 1.74310 A24 1.78834 -0.00019 0.00000 -0.00459 -0.00458 1.78375 A25 1.78086 -0.00009 0.00000 0.00040 0.00040 1.78126 A26 1.71913 0.00053 0.00000 0.00964 0.00965 1.72878 A27 1.61931 -0.00034 0.00000 -0.00010 -0.00010 1.61922 A28 1.87497 -0.00044 0.00000 -0.00257 -0.00261 1.87235 A29 2.22251 0.00025 0.00000 -0.00002 -0.00002 2.22250 A30 2.09436 0.00019 0.00000 -0.00151 -0.00151 2.09284 A31 1.78086 -0.00009 0.00000 0.00040 0.00040 1.78126 A32 1.71913 0.00053 0.00000 0.00964 0.00965 1.72878 A33 1.61931 -0.00034 0.00000 -0.00010 -0.00010 1.61922 A34 1.87497 -0.00044 0.00000 -0.00257 -0.00261 1.87235 A35 2.22251 0.00025 0.00000 -0.00002 -0.00002 2.22250 A36 2.09436 0.00019 0.00000 -0.00151 -0.00151 2.09284 A37 1.87497 0.00035 0.00000 0.00488 0.00479 1.87976 A38 2.28134 -0.00020 0.00000 -0.00212 -0.00207 2.27927 A39 2.12682 -0.00015 0.00000 -0.00276 -0.00271 2.12411 A40 1.91059 0.00020 0.00000 0.00020 0.00005 1.91064 A41 1.87497 0.00035 0.00000 0.00488 0.00479 1.87976 A42 2.28134 -0.00020 0.00000 -0.00212 -0.00207 2.27927 A43 2.12682 -0.00015 0.00000 -0.00276 -0.00271 2.12411 D1 -0.47815 0.00039 0.00000 0.00678 0.00678 -0.47137 D2 3.08763 -0.00006 0.00000 -0.00466 -0.00466 3.08297 D3 1.26948 0.00017 0.00000 0.00248 0.00248 1.27196 D4 1.47387 0.00037 0.00000 0.00937 0.00937 1.48324 D5 -1.24353 -0.00007 0.00000 -0.00207 -0.00207 -1.24560 D6 -3.06168 0.00016 0.00000 0.00507 0.00507 -3.05661 D7 -2.68462 0.00043 0.00000 0.01300 0.01300 -2.67162 D8 0.88116 -0.00001 0.00000 0.00156 0.00156 0.88272 D9 -0.93699 0.00022 0.00000 0.00871 0.00870 -0.92829 D10 0.47815 -0.00039 0.00000 -0.00678 -0.00678 0.47137 D11 -3.08763 0.00006 0.00000 0.00466 0.00466 -3.08297 D12 -1.26948 -0.00017 0.00000 -0.00248 -0.00248 -1.27196 D13 -1.47387 -0.00037 0.00000 -0.00937 -0.00937 -1.48324 D14 1.24353 0.00007 0.00000 0.00207 0.00207 1.24560 D15 3.06168 -0.00016 0.00000 -0.00507 -0.00507 3.05661 D16 2.68462 -0.00043 0.00000 -0.01300 -0.01300 2.67162 D17 -0.88116 0.00001 0.00000 -0.00156 -0.00156 -0.88272 D18 0.93699 -0.00022 0.00000 -0.00871 -0.00870 0.92829 D19 0.31849 -0.00021 0.00000 -0.00398 -0.00399 0.31450 D20 -2.96472 -0.00010 0.00000 -0.00182 -0.00183 -2.96655 D21 3.03499 0.00022 0.00000 0.00693 0.00694 3.04193 D22 -0.24823 0.00033 0.00000 0.00910 0.00910 -0.23913 D23 -1.28194 -0.00016 0.00000 -0.00108 -0.00107 -1.28302 D24 1.71802 -0.00005 0.00000 0.00109 0.00109 1.71912 D25 -0.67965 -0.00010 0.00000 -0.00155 -0.00155 -0.68120 D26 -2.59894 0.00023 0.00000 -0.00166 -0.00164 -2.60058 D27 1.57434 0.00003 0.00000 -0.00151 -0.00151 1.57283 D28 1.18655 0.00001 0.00000 0.00118 0.00118 1.18772 D29 -0.73275 0.00034 0.00000 0.00107 0.00109 -0.73166 D30 -2.84265 0.00014 0.00000 0.00123 0.00122 -2.84143 D31 -2.85346 -0.00009 0.00000 -0.00030 -0.00030 -2.85376 D32 1.51042 0.00024 0.00000 -0.00040 -0.00038 1.51004 D33 -0.59948 0.00004 0.00000 -0.00025 -0.00025 -0.59973 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.99966 0.00009 0.00000 0.00205 0.00204 3.00170 D36 -2.99966 -0.00009 0.00000 -0.00205 -0.00204 -3.00170 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.31849 0.00021 0.00000 0.00398 0.00399 -0.31450 D39 -3.03499 -0.00022 0.00000 -0.00693 -0.00694 -3.04193 D40 1.28194 0.00016 0.00000 0.00108 0.00107 1.28302 D41 2.96472 0.00010 0.00000 0.00182 0.00183 2.96655 D42 0.24823 -0.00033 0.00000 -0.00910 -0.00910 0.23913 D43 -1.71802 0.00005 0.00000 -0.00109 -0.00109 -1.71912 D44 0.67965 0.00010 0.00000 0.00155 0.00155 0.68120 D45 2.59894 -0.00023 0.00000 0.00166 0.00164 2.60058 D46 -1.57434 -0.00003 0.00000 0.00151 0.00151 -1.57283 D47 -1.18655 -0.00001 0.00000 -0.00118 -0.00118 -1.18772 D48 0.73275 -0.00034 0.00000 -0.00107 -0.00109 0.73166 D49 2.84265 -0.00014 0.00000 -0.00123 -0.00122 2.84143 D50 2.85346 0.00009 0.00000 0.00030 0.00030 2.85376 D51 -1.51042 -0.00024 0.00000 0.00040 0.00038 -1.51004 D52 0.59948 -0.00004 0.00000 0.00025 0.00025 0.59973 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.79805 -0.00041 0.00000 -0.00988 -0.00989 -1.80794 D55 1.79777 -0.00043 0.00000 0.00020 0.00020 1.79797 D56 1.79805 0.00041 0.00000 0.00988 0.00989 1.80794 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.68736 -0.00002 0.00000 0.01008 0.01008 -2.67728 D59 -1.79777 0.00043 0.00000 -0.00020 -0.00020 -1.79797 D60 2.68736 0.00002 0.00000 -0.01008 -0.01008 2.67728 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.74688 0.00013 0.00000 0.01928 0.01927 1.76615 D63 -1.38280 0.00014 0.00000 0.01852 0.01851 -1.36429 D64 -0.09511 0.00014 0.00000 0.01593 0.01594 -0.07917 D65 3.05839 0.00015 0.00000 0.01518 0.01518 3.07357 D66 -2.82213 0.00009 0.00000 0.02464 0.02463 -2.79750 D67 0.33137 0.00010 0.00000 0.02388 0.02388 0.35525 D68 -1.74688 -0.00013 0.00000 -0.01928 -0.01927 -1.76615 D69 1.38280 -0.00014 0.00000 -0.01852 -0.01851 1.36429 D70 0.09511 -0.00014 0.00000 -0.01593 -0.01594 0.07917 D71 -3.05839 -0.00015 0.00000 -0.01518 -0.01518 -3.07357 D72 2.82213 -0.00009 0.00000 -0.02464 -0.02463 2.79750 D73 -0.33137 -0.00010 0.00000 -0.02388 -0.02388 -0.35525 D74 -0.15758 0.00018 0.00000 0.02639 0.02640 -0.13119 D75 2.99464 0.00019 0.00000 0.02571 0.02573 3.02036 D76 0.15758 -0.00018 0.00000 -0.02639 -0.02640 0.13119 D77 -2.99464 -0.00019 0.00000 -0.02571 -0.02573 -3.02036 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.049044 0.001800 NO RMS Displacement 0.007536 0.001200 NO Predicted change in Energy=-7.187393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006291 0.004155 -0.003378 2 6 0 -0.002969 0.035785 1.498722 3 6 0 1.328334 -0.004832 1.905628 4 6 0 2.141128 0.350821 0.829704 5 6 0 1.336293 0.621805 -0.274108 6 1 0 1.713720 0.835031 -1.263408 7 1 0 3.205440 0.525018 0.880715 8 1 0 1.663636 -0.149627 2.921657 9 1 0 -0.835091 -0.280249 2.110545 10 1 0 0.045917 -1.047653 -0.311620 11 1 0 -0.857694 0.466141 -0.493848 12 6 0 -0.298776 2.201484 1.398666 13 6 0 0.507639 2.554346 0.331186 14 6 0 1.730782 3.167281 0.889030 15 8 0 1.660796 3.066585 2.268306 16 6 0 0.412838 2.590590 2.633640 17 8 0 0.074177 2.535192 3.771122 18 8 0 2.661679 3.667402 0.345951 19 1 0 0.196181 2.793925 -0.671654 20 1 0 -1.371761 2.107843 1.403887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502437 0.000000 3 C 2.329294 1.392692 0.000000 4 C 2.329294 2.268035 1.394538 0.000000 5 C 1.502437 2.297818 2.268035 1.392692 0.000000 6 H 2.288332 3.348907 3.301012 2.190492 1.080107 7 H 3.371666 3.303812 2.203342 1.079679 2.199249 8 H 3.371666 2.199249 1.079679 2.203342 3.303812 9 H 2.288332 1.080107 2.190492 3.301012 3.348907 10 H 1.097288 2.110348 2.765549 2.765549 2.110348 11 H 1.085762 2.210452 3.279943 3.279943 2.210452 12 C 2.622885 2.188096 2.787889 3.114771 2.822589 13 C 2.622885 2.822589 3.114771 2.787889 2.188096 14 C 3.717416 3.630962 3.355255 2.846814 2.826299 15 O 4.161515 3.542051 3.110574 3.110574 3.542051 16 C 3.717416 2.826299 2.846814 3.355255 3.630962 17 O 4.545269 3.378873 3.391858 4.206626 4.649502 18 O 4.545269 4.649502 4.206626 3.391858 3.378873 19 H 2.875831 3.515328 3.969533 3.464917 2.485157 20 H 2.875831 2.485157 3.464917 3.969533 3.515328 6 7 8 9 10 6 H 0.000000 7 H 2.630323 0.000000 8 H 4.299631 2.645327 0.000000 9 H 4.373081 4.299631 2.630323 0.000000 10 H 2.689232 3.725258 3.725258 2.689232 0.000000 11 H 2.709330 4.289750 4.289750 2.709330 1.772369 12 C 3.606101 3.918972 3.420276 2.636931 3.687924 13 C 2.636931 3.420276 3.918972 3.606101 3.687924 14 C 3.173747 3.025928 3.890753 4.467803 4.695318 15 O 4.177994 3.281905 3.281905 4.177994 5.117696 16 C 4.467803 3.890753 3.025928 3.173747 4.695318 17 O 5.561037 4.711694 3.233609 3.392785 5.431976 18 O 3.392785 3.233609 4.711694 5.561037 5.431976 19 H 2.547619 4.075957 4.871325 4.272552 3.861337 20 H 4.272552 4.871325 4.075957 2.547619 3.861337 11 12 13 14 15 11 H 0.000000 12 C 2.627816 0.000000 13 C 2.627816 1.383593 0.000000 14 C 3.988574 2.304690 1.477484 0.000000 15 O 4.553526 2.311838 2.311838 1.384716 0.000000 16 C 3.988574 1.477484 2.304690 2.261242 1.384716 17 O 4.831079 2.424665 3.467191 3.383834 2.249043 18 O 4.831079 3.467191 2.424665 1.188118 2.249043 19 H 2.561415 2.209569 1.077076 2.220390 3.295877 20 H 2.561415 1.077076 2.209569 3.318623 3.295877 16 17 18 19 20 16 C 0.000000 17 O 1.188118 0.000000 18 O 3.383834 4.439466 0.000000 19 H 3.318623 4.451976 2.806629 0.000000 20 H 2.220390 2.806629 4.451976 2.690171 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 -0.699701 -2.251311 0.000000 2 6 0 -0.002424 -1.579649 1.148909 3 6 0 1.260016 -1.203009 0.697269 4 6 0 1.260016 -1.203009 -0.697269 5 6 0 -0.002424 -1.579649 -1.148909 6 1 0 -0.251515 -1.746697 -2.186541 7 1 0 2.060068 -0.836259 -1.322663 8 1 0 2.060068 -0.836259 1.322663 9 1 0 -0.251515 -1.746697 2.186541 10 1 0 -0.395611 -3.305621 0.000000 11 1 0 -1.784455 -2.204528 0.000000 12 6 0 -1.123582 0.242936 0.691797 13 6 0 -1.123582 0.242936 -0.691797 14 6 0 -0.129211 1.243745 -1.130621 15 8 0 0.503460 1.732482 0.000000 16 6 0 -0.129211 1.243745 1.130621 17 8 0 0.159154 1.620978 2.219733 18 8 0 0.159154 1.620978 -2.219733 19 1 0 -1.935276 -0.029937 -1.345085 20 1 0 -1.935276 -0.029937 1.345085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4076852 1.1282406 0.8301104 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.7774285209 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. NBasis= 472 RedAO= T EigKep= 3.70D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002121 Ang= -0.24 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.363363505 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0055 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 0.000806103 -0.001536097 0.000101195 2 6 -0.001094789 0.000524254 -0.000099727 3 6 0.000684305 -0.000118771 0.000090720 4 6 0.000336282 -0.000271055 0.000551411 5 6 -0.000596526 0.000742279 -0.000759296 6 1 0.000042555 -0.000062305 0.000018387 7 1 -0.000055879 -0.000052925 -0.000152340 8 1 -0.000139188 -0.000089378 -0.000042061 9 1 0.000048702 -0.000059615 0.000010251 10 1 -0.000294645 0.000249669 -0.000140056 11 1 -0.000000597 0.000113136 0.000036947 12 6 -0.000275952 -0.000260143 0.001307326 13 6 0.001164620 0.000370207 -0.000599611 14 6 -0.000137020 0.001180095 0.000025344 15 8 -0.000566692 -0.001279918 -0.000851185 16 6 -0.000371961 0.001077292 0.000336345 17 8 -0.000464266 -0.000369580 0.000595869 18 8 0.000496929 0.000051009 -0.000676500 19 1 0.000250361 -0.000085981 0.000068753 20 1 0.000167658 -0.000122169 0.000178229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536097 RMS 0.000547701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491390 RMS 0.000265013 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01995 0.00901 0.01110 0.01213 0.02014 Eigenvalues --- 0.02073 0.02226 0.02376 0.02963 0.03308 Eigenvalues --- 0.03501 0.03892 0.04057 0.04469 0.05115 Eigenvalues --- 0.05732 0.06469 0.06738 0.06967 0.07394 Eigenvalues --- 0.07405 0.07539 0.08109 0.09380 0.10310 Eigenvalues --- 0.10990 0.13317 0.13610 0.15714 0.15834 Eigenvalues --- 0.16600 0.21065 0.24995 0.24999 0.26225 Eigenvalues --- 0.28354 0.32601 0.32819 0.33568 0.34873 Eigenvalues --- 0.35412 0.35456 0.35511 0.35597 0.35781 Eigenvalues --- 0.35907 0.38254 0.38634 0.39994 0.43734 Eigenvalues --- 0.43911 0.46102 1.03842 1.04303 Eigenvectors required to have negative eigenvalues: R7 R13 D58 D60 D67 1 -0.53907 -0.53907 0.17167 -0.17167 0.16377 D73 D1 D10 D72 D66 1 -0.16377 -0.14709 0.14709 -0.13912 0.13912 RFO step: Lambda0=4.183120782D-06 Lambda=-5.46504619D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259175 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 ClnCor: largest displacement from symmetrization is 5.75D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83919 0.00017 0.00000 0.00039 0.00039 2.83959 R2 2.83919 0.00017 0.00000 0.00039 0.00039 2.83959 R3 2.07357 -0.00021 0.00000 -0.00066 -0.00066 2.07292 R4 2.05179 0.00002 0.00000 0.00012 0.00012 2.05192 R5 2.63181 0.00058 0.00000 -0.00023 -0.00023 2.63158 R6 2.04111 -0.00002 0.00000 -0.00005 -0.00005 2.04106 R7 4.13490 0.00024 0.00000 0.01331 0.01331 4.14821 R8 2.63529 0.00008 0.00000 0.00190 0.00189 2.63719 R9 2.04030 -0.00007 0.00000 -0.00019 -0.00019 2.04011 R10 2.63181 0.00058 0.00000 -0.00023 -0.00023 2.63158 R11 2.04030 -0.00007 0.00000 -0.00019 -0.00019 2.04011 R12 2.04111 -0.00002 0.00000 -0.00005 -0.00005 2.04106 R13 4.13490 0.00024 0.00000 0.01331 0.01331 4.14821 R14 2.61461 0.00149 0.00000 0.00144 0.00144 2.61606 R15 2.79204 -0.00033 0.00000 -0.00075 -0.00075 2.79129 R16 2.03538 -0.00015 0.00000 -0.00043 -0.00043 2.03494 R17 2.79204 -0.00033 0.00000 -0.00075 -0.00075 2.79129 R18 2.03538 -0.00015 0.00000 -0.00043 -0.00043 2.03494 R19 2.61673 0.00024 0.00000 0.00054 0.00054 2.61727 R20 2.24522 0.00072 0.00000 0.00069 0.00069 2.24590 R21 2.61673 0.00024 0.00000 0.00054 0.00054 2.61727 R22 2.24522 0.00072 0.00000 0.00069 0.00069 2.24590 A1 1.74114 0.00015 0.00000 0.00131 0.00131 1.74245 A2 1.87646 0.00014 0.00000 0.00214 0.00214 1.87860 A3 2.03130 -0.00016 0.00000 -0.00192 -0.00192 2.02938 A4 1.87646 0.00014 0.00000 0.00214 0.00214 1.87860 A5 2.03130 -0.00016 0.00000 -0.00192 -0.00192 2.02938 A6 1.89470 -0.00006 0.00000 -0.00105 -0.00105 1.89365 A7 1.86879 -0.00017 0.00000 -0.00136 -0.00136 1.86744 A8 2.16332 0.00004 0.00000 0.00071 0.00071 2.16403 A9 1.54561 0.00027 0.00000 0.00162 0.00162 1.54723 A10 2.16810 0.00005 0.00000 0.00042 0.00041 2.16851 A11 1.74310 0.00004 0.00000 -0.00035 -0.00035 1.74276 A12 1.78375 -0.00010 0.00000 -0.00065 -0.00065 1.78311 A13 1.90106 0.00002 0.00000 0.00025 0.00025 1.90131 A14 2.18429 -0.00013 0.00000 -0.00080 -0.00080 2.18349 A15 2.18859 0.00012 0.00000 0.00075 0.00075 2.18934 A16 1.90106 0.00002 0.00000 0.00025 0.00025 1.90131 A17 2.18859 0.00012 0.00000 0.00075 0.00075 2.18934 A18 2.18429 -0.00013 0.00000 -0.00080 -0.00080 2.18349 A19 1.86879 -0.00017 0.00000 -0.00136 -0.00136 1.86744 A20 2.16332 0.00004 0.00000 0.00071 0.00071 2.16403 A21 1.54561 0.00027 0.00000 0.00162 0.00162 1.54723 A22 2.16810 0.00005 0.00000 0.00042 0.00041 2.16851 A23 1.74310 0.00004 0.00000 -0.00035 -0.00035 1.74276 A24 1.78375 -0.00010 0.00000 -0.00065 -0.00065 1.78311 A25 1.78126 -0.00013 0.00000 -0.00049 -0.00049 1.78076 A26 1.72878 0.00022 0.00000 0.00119 0.00119 1.72997 A27 1.61922 -0.00008 0.00000 -0.00234 -0.00234 1.61688 A28 1.87235 0.00014 0.00000 0.00113 0.00113 1.87349 A29 2.22250 0.00005 0.00000 0.00093 0.00093 2.22343 A30 2.09284 -0.00018 0.00000 -0.00119 -0.00119 2.09166 A31 1.78126 -0.00013 0.00000 -0.00049 -0.00049 1.78076 A32 1.72878 0.00022 0.00000 0.00119 0.00119 1.72997 A33 1.61922 -0.00008 0.00000 -0.00234 -0.00234 1.61688 A34 1.87235 0.00014 0.00000 0.00113 0.00113 1.87349 A35 2.22250 0.00005 0.00000 0.00093 0.00093 2.22343 A36 2.09284 -0.00018 0.00000 -0.00119 -0.00119 2.09166 A37 1.87976 -0.00070 0.00000 -0.00362 -0.00363 1.87613 A38 2.27927 -0.00009 0.00000 -0.00019 -0.00020 2.27907 A39 2.12411 0.00079 0.00000 0.00372 0.00371 2.12782 A40 1.91064 0.00108 0.00000 0.00408 0.00408 1.91472 A41 1.87976 -0.00070 0.00000 -0.00362 -0.00363 1.87613 A42 2.27927 -0.00009 0.00000 -0.00019 -0.00020 2.27907 A43 2.12411 0.00079 0.00000 0.00372 0.00371 2.12782 D1 -0.47137 -0.00027 0.00000 -0.00153 -0.00153 -0.47291 D2 3.08297 -0.00009 0.00000 -0.00101 -0.00101 3.08195 D3 1.27196 -0.00015 0.00000 -0.00144 -0.00144 1.27052 D4 1.48324 -0.00001 0.00000 0.00202 0.00202 1.48526 D5 -1.24560 0.00018 0.00000 0.00254 0.00255 -1.24306 D6 -3.05661 0.00011 0.00000 0.00212 0.00212 -3.05449 D7 -2.67162 -0.00008 0.00000 0.00101 0.00101 -2.67061 D8 0.88272 0.00010 0.00000 0.00153 0.00153 0.88425 D9 -0.92829 0.00004 0.00000 0.00111 0.00111 -0.92718 D10 0.47137 0.00027 0.00000 0.00153 0.00153 0.47291 D11 -3.08297 0.00009 0.00000 0.00101 0.00101 -3.08195 D12 -1.27196 0.00015 0.00000 0.00144 0.00144 -1.27052 D13 -1.48324 0.00001 0.00000 -0.00202 -0.00202 -1.48526 D14 1.24560 -0.00018 0.00000 -0.00254 -0.00255 1.24306 D15 3.05661 -0.00011 0.00000 -0.00212 -0.00212 3.05449 D16 2.67162 0.00008 0.00000 -0.00101 -0.00101 2.67061 D17 -0.88272 -0.00010 0.00000 -0.00153 -0.00153 -0.88425 D18 0.92829 -0.00004 0.00000 -0.00111 -0.00111 0.92718 D19 0.31450 0.00015 0.00000 0.00075 0.00075 0.31525 D20 -2.96655 0.00019 0.00000 0.00237 0.00237 -2.96418 D21 3.04193 -0.00004 0.00000 0.00031 0.00032 3.04224 D22 -0.23913 0.00000 0.00000 0.00193 0.00193 -0.23720 D23 -1.28302 -0.00012 0.00000 -0.00061 -0.00061 -1.28363 D24 1.71912 -0.00008 0.00000 0.00100 0.00100 1.72012 D25 -0.68120 0.00013 0.00000 0.00108 0.00108 -0.68012 D26 -2.60058 -0.00004 0.00000 -0.00033 -0.00033 -2.60092 D27 1.57283 0.00013 0.00000 0.00120 0.00120 1.57403 D28 1.18772 0.00001 0.00000 -0.00003 -0.00003 1.18770 D29 -0.73166 -0.00017 0.00000 -0.00144 -0.00144 -0.73310 D30 -2.84143 0.00000 0.00000 0.00010 0.00010 -2.84133 D31 -2.85376 0.00004 0.00000 0.00003 0.00003 -2.85373 D32 1.51004 -0.00014 0.00000 -0.00138 -0.00138 1.50866 D33 -0.59973 0.00003 0.00000 0.00015 0.00016 -0.59957 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.00170 0.00002 0.00000 0.00146 0.00147 3.00317 D36 -3.00170 -0.00002 0.00000 -0.00146 -0.00147 -3.00317 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.31450 -0.00015 0.00000 -0.00075 -0.00075 -0.31525 D39 -3.04193 0.00004 0.00000 -0.00031 -0.00032 -3.04224 D40 1.28302 0.00012 0.00000 0.00061 0.00061 1.28363 D41 2.96655 -0.00019 0.00000 -0.00237 -0.00237 2.96418 D42 0.23913 0.00000 0.00000 -0.00193 -0.00193 0.23720 D43 -1.71912 0.00008 0.00000 -0.00100 -0.00100 -1.72012 D44 0.68120 -0.00013 0.00000 -0.00108 -0.00108 0.68012 D45 2.60058 0.00004 0.00000 0.00033 0.00033 2.60092 D46 -1.57283 -0.00013 0.00000 -0.00120 -0.00120 -1.57403 D47 -1.18772 -0.00001 0.00000 0.00003 0.00003 -1.18770 D48 0.73166 0.00017 0.00000 0.00144 0.00144 0.73310 D49 2.84143 0.00000 0.00000 -0.00010 -0.00010 2.84133 D50 2.85376 -0.00004 0.00000 -0.00003 -0.00003 2.85373 D51 -1.51004 0.00014 0.00000 0.00138 0.00138 -1.50866 D52 0.59973 -0.00003 0.00000 -0.00015 -0.00016 0.59957 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.80794 -0.00023 0.00000 -0.00145 -0.00145 -1.80938 D55 1.79797 -0.00019 0.00000 -0.00313 -0.00313 1.79484 D56 1.80794 0.00023 0.00000 0.00145 0.00145 1.80938 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.67728 0.00004 0.00000 -0.00168 -0.00169 -2.67896 D59 -1.79797 0.00019 0.00000 0.00313 0.00313 -1.79484 D60 2.67728 -0.00004 0.00000 0.00168 0.00169 2.67896 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.76615 -0.00017 0.00000 -0.00325 -0.00324 1.76291 D63 -1.36429 0.00013 0.00000 0.00558 0.00558 -1.35871 D64 -0.07917 -0.00015 0.00000 -0.00344 -0.00343 -0.08261 D65 3.07357 0.00015 0.00000 0.00539 0.00538 3.07896 D66 -2.79750 -0.00018 0.00000 -0.00558 -0.00558 -2.80307 D67 0.35525 0.00012 0.00000 0.00324 0.00324 0.35849 D68 -1.76615 0.00017 0.00000 0.00325 0.00324 -1.76291 D69 1.36429 -0.00013 0.00000 -0.00558 -0.00558 1.35871 D70 0.07917 0.00015 0.00000 0.00344 0.00343 0.08261 D71 -3.07357 -0.00015 0.00000 -0.00539 -0.00538 -3.07896 D72 2.79750 0.00018 0.00000 0.00558 0.00558 2.80307 D73 -0.35525 -0.00012 0.00000 -0.00324 -0.00324 -0.35849 D74 -0.13119 -0.00034 0.00000 -0.00605 -0.00606 -0.13725 D75 3.02036 -0.00007 0.00000 0.00185 0.00185 3.02221 D76 0.13119 0.00034 0.00000 0.00605 0.00606 0.13725 D77 -3.02036 0.00007 0.00000 -0.00185 -0.00185 -3.02221 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.011328 0.001800 NO RMS Displacement 0.002591 0.001200 NO Predicted change in Energy=-2.525338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004673 0.000645 -0.003316 2 6 0 -0.002942 0.033366 1.498971 3 6 0 1.328354 -0.007280 1.905482 4 6 0 2.141731 0.348628 0.828785 5 6 0 1.337245 0.619790 -0.275083 6 1 0 1.714496 0.833348 -1.264350 7 1 0 3.206188 0.521636 0.878730 8 1 0 1.663097 -0.153573 2.921376 9 1 0 -0.835189 -0.282315 2.110760 10 1 0 0.045482 -1.050510 -0.312893 11 1 0 -0.855840 0.463823 -0.493214 12 6 0 -0.299371 2.206157 1.400256 13 6 0 0.507488 2.559214 0.332186 14 6 0 1.730378 3.173276 0.888295 15 8 0 1.659200 3.067545 2.267418 16 6 0 0.410265 2.595636 2.635776 17 8 0 0.071807 2.535420 3.773452 18 8 0 2.662947 3.669222 0.343465 19 1 0 0.197236 2.796815 -0.671251 20 1 0 -1.371919 2.110202 1.405896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502645 0.000000 3 C 2.328204 1.392570 0.000000 4 C 2.328204 2.268956 1.395539 0.000000 5 C 1.502645 2.299405 2.268956 1.392570 0.000000 6 H 2.288917 3.350449 3.302060 2.190593 1.080081 7 H 3.370321 3.304787 2.204594 1.079580 2.198605 8 H 3.370321 2.198605 1.079580 2.204594 3.304787 9 H 2.288917 1.080081 2.190593 3.302060 3.350449 10 H 1.096941 2.111867 2.766817 2.766817 2.111867 11 H 1.085827 2.209419 3.278168 3.278168 2.209419 12 C 2.630808 2.195140 2.793573 3.120252 2.828752 13 C 2.630808 2.828752 3.120252 2.793573 2.195140 14 C 3.724373 3.638180 3.363366 2.855063 2.833424 15 O 4.163002 3.543935 3.113681 3.113681 3.543935 16 C 3.724373 2.833424 2.855063 3.363366 3.638180 17 O 4.549166 3.382178 3.396107 4.211616 4.654203 18 O 4.549166 4.654203 4.211616 3.396107 3.382178 19 H 2.881922 3.519458 3.972648 3.467678 2.489178 20 H 2.881922 2.489178 3.467678 3.972648 3.519458 6 7 8 9 10 6 H 0.000000 7 H 2.629658 0.000000 8 H 4.300809 2.647535 0.000000 9 H 4.374581 4.300809 2.629658 0.000000 10 H 2.690687 3.725811 3.725811 2.690687 0.000000 11 H 2.708842 4.287849 4.287849 2.708842 1.771469 12 C 3.611148 3.924098 3.425407 2.642803 3.695901 13 C 2.642803 3.425407 3.924098 3.611148 3.695901 14 C 3.179527 3.034683 3.899470 4.474110 4.703412 15 O 4.179483 3.286834 3.286834 4.179483 5.120593 16 C 4.474110 3.899470 3.034683 3.179527 4.703412 17 O 5.565512 4.717954 3.238660 3.395116 5.436709 18 O 3.395116 3.238660 4.717954 5.565512 5.436709 19 H 2.551284 4.078318 4.874475 4.276274 3.866957 20 H 4.276274 4.874475 4.078318 2.551284 3.866957 11 12 13 14 15 11 H 0.000000 12 C 2.632606 0.000000 13 C 2.632606 1.384357 0.000000 14 C 3.992271 2.305928 1.477087 0.000000 15 O 4.552570 2.308671 2.308671 1.385000 0.000000 16 C 3.992271 1.477087 2.305928 2.264962 1.385000 17 O 4.832854 2.424510 3.468817 3.388488 2.251914 18 O 4.832854 3.468817 2.424510 1.188481 2.251914 19 H 2.565837 2.210573 1.076846 2.219106 3.293389 20 H 2.565837 1.076846 2.210573 3.319982 3.293389 16 17 18 19 20 16 C 0.000000 17 O 1.188481 0.000000 18 O 3.388488 4.445709 0.000000 19 H 3.319982 4.454149 2.805437 0.000000 20 H 2.219106 2.805437 4.454149 2.692252 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 -0.701757 -2.253102 0.000000 2 6 0 -0.004533 -1.582278 1.149703 3 6 0 1.258588 -1.208736 0.697770 4 6 0 1.258588 -1.208736 -0.697770 5 6 0 -0.004533 -1.582278 -1.149703 6 1 0 -0.254259 -1.748477 -2.187291 7 1 0 2.059551 -0.845310 -1.323767 8 1 0 2.059551 -0.845310 1.323767 9 1 0 -0.254259 -1.748477 2.187291 10 1 0 -0.402600 -3.308462 0.000000 11 1 0 -1.786403 -2.202482 0.000000 12 6 0 -1.124097 0.249630 0.692178 13 6 0 -1.124097 0.249630 -0.692178 14 6 0 -0.128883 1.248363 -1.132481 15 8 0 0.505834 1.730905 0.000000 16 6 0 -0.128883 1.248363 1.132481 17 8 0 0.162459 1.620780 2.222854 18 8 0 0.162459 1.620780 -2.222854 19 1 0 -1.934978 -0.023173 -1.346126 20 1 0 -1.934978 -0.023173 1.346126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4049777 1.1257737 0.8279864 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.1883024493 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. NBasis= 472 RedAO= T EigKep= 3.72D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001010 Ang= 0.12 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RM062X) = -573.363382271 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0056 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 0.000109480 -0.000073117 0.000058536 2 6 -0.000142171 -0.000080033 -0.000228534 3 6 0.000239487 0.000207285 -0.000050843 4 6 -0.000030571 0.000089116 0.000306643 5 6 -0.000227319 -0.000117291 -0.000115819 6 1 0.000023652 -0.000024806 0.000021873 7 1 0.000004981 -0.000006114 -0.000012414 8 1 -0.000007750 -0.000011684 0.000004439 9 1 0.000034629 -0.000020002 0.000007342 10 1 -0.000127188 0.000130791 -0.000052849 11 1 -0.000086489 0.000104608 -0.000030758 12 6 -0.000094772 0.000298679 -0.000025128 13 6 -0.000141776 0.000278111 0.000037093 14 6 -0.000214162 -0.000533689 0.000108501 15 8 0.000527146 0.000118019 0.000437238 16 6 0.000187581 -0.000357898 -0.000423301 17 8 0.000161699 0.000341488 -0.000215601 18 8 -0.000243583 0.000164150 0.000320885 19 1 0.000037562 -0.000243306 -0.000105420 20 1 -0.000010437 -0.000264309 -0.000041883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533689 RMS 0.000197101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523675 RMS 0.000113577 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02157 0.00901 0.01213 0.01391 0.02041 Eigenvalues --- 0.02073 0.02201 0.02376 0.02963 0.03292 Eigenvalues --- 0.03501 0.03892 0.04291 0.04517 0.05037 Eigenvalues --- 0.05828 0.06469 0.06738 0.07077 0.07395 Eigenvalues --- 0.07539 0.07548 0.08109 0.09290 0.10310 Eigenvalues --- 0.11078 0.13317 0.13605 0.15715 0.15827 Eigenvalues --- 0.16600 0.21771 0.24997 0.25259 0.27641 Eigenvalues --- 0.28354 0.32630 0.32820 0.33582 0.34891 Eigenvalues --- 0.35412 0.35459 0.35511 0.35600 0.35781 Eigenvalues --- 0.35915 0.38327 0.38821 0.39994 0.43735 Eigenvalues --- 0.44008 0.46758 1.04146 1.04303 Eigenvectors required to have negative eigenvalues: R13 R7 D60 D58 D72 1 -0.54190 -0.54190 -0.17043 0.17043 -0.14825 D66 D67 D73 D1 D10 1 0.14825 0.14553 -0.14553 -0.14323 0.14323 RFO step: Lambda0=7.411723498D-07 Lambda=-1.00180943D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117542 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 5.28D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83959 -0.00002 0.00000 -0.00003 -0.00003 2.83956 R2 2.83959 -0.00002 0.00000 -0.00003 -0.00003 2.83956 R3 2.07292 -0.00011 0.00000 -0.00024 -0.00024 2.07268 R4 2.05192 0.00012 0.00000 0.00022 0.00022 2.05214 R5 2.63158 0.00014 0.00000 0.00077 0.00077 2.63235 R6 2.04106 -0.00002 0.00000 -0.00002 -0.00002 2.04103 R7 4.14821 -0.00011 0.00000 -0.00584 -0.00584 4.14237 R8 2.63719 -0.00024 0.00000 -0.00100 -0.00100 2.63619 R9 2.04011 0.00001 0.00000 0.00001 0.00001 2.04012 R10 2.63158 0.00014 0.00000 0.00077 0.00077 2.63235 R11 2.04011 0.00001 0.00000 0.00001 0.00001 2.04012 R12 2.04106 -0.00002 0.00000 -0.00002 -0.00002 2.04103 R13 4.14821 -0.00011 0.00000 -0.00584 -0.00584 4.14237 R14 2.61606 -0.00032 0.00000 0.00032 0.00032 2.61638 R15 2.79129 0.00006 0.00000 -0.00024 -0.00024 2.79105 R16 2.03494 0.00004 0.00000 0.00006 0.00006 2.03501 R17 2.79129 0.00006 0.00000 -0.00024 -0.00024 2.79105 R18 2.03494 0.00004 0.00000 0.00006 0.00006 2.03501 R19 2.61727 -0.00014 0.00000 0.00015 0.00015 2.61742 R20 2.24590 -0.00027 0.00000 -0.00015 -0.00015 2.24575 R21 2.61727 -0.00014 0.00000 0.00015 0.00015 2.61742 R22 2.24590 -0.00027 0.00000 -0.00015 -0.00015 2.24575 A1 1.74245 -0.00007 0.00000 -0.00061 -0.00061 1.74185 A2 1.87860 0.00003 0.00000 0.00054 0.00054 1.87914 A3 2.02938 0.00003 0.00000 -0.00012 -0.00012 2.02926 A4 1.87860 0.00003 0.00000 0.00054 0.00054 1.87914 A5 2.02938 0.00003 0.00000 -0.00012 -0.00012 2.02926 A6 1.89365 -0.00004 0.00000 -0.00015 -0.00015 1.89350 A7 1.86744 0.00006 0.00000 0.00027 0.00027 1.86771 A8 2.16403 0.00000 0.00000 -0.00016 -0.00016 2.16387 A9 1.54723 -0.00002 0.00000 0.00003 0.00003 1.54726 A10 2.16851 -0.00004 0.00000 -0.00056 -0.00056 2.16795 A11 1.74276 -0.00008 0.00000 0.00032 0.00032 1.74308 A12 1.78311 0.00003 0.00000 0.00067 0.00067 1.78378 A13 1.90131 0.00000 0.00000 -0.00013 -0.00013 1.90118 A14 2.18349 -0.00001 0.00000 0.00010 0.00010 2.18359 A15 2.18934 0.00001 0.00000 -0.00001 -0.00001 2.18934 A16 1.90131 0.00000 0.00000 -0.00013 -0.00013 1.90118 A17 2.18934 0.00001 0.00000 -0.00001 -0.00001 2.18934 A18 2.18349 -0.00001 0.00000 0.00010 0.00010 2.18359 A19 1.86744 0.00006 0.00000 0.00027 0.00027 1.86771 A20 2.16403 0.00000 0.00000 -0.00016 -0.00016 2.16387 A21 1.54723 -0.00002 0.00000 0.00003 0.00003 1.54726 A22 2.16851 -0.00004 0.00000 -0.00056 -0.00056 2.16795 A23 1.74276 -0.00008 0.00000 0.00032 0.00032 1.74308 A24 1.78311 0.00003 0.00000 0.00067 0.00067 1.78378 A25 1.78076 0.00003 0.00000 0.00012 0.00012 1.78088 A26 1.72997 0.00005 0.00000 0.00005 0.00005 1.73002 A27 1.61688 -0.00009 0.00000 0.00012 0.00012 1.61700 A28 1.87349 -0.00014 0.00000 -0.00047 -0.00047 1.87302 A29 2.22343 0.00003 0.00000 -0.00021 -0.00021 2.22322 A30 2.09166 0.00012 0.00000 0.00055 0.00055 2.09221 A31 1.78076 0.00003 0.00000 0.00012 0.00012 1.78088 A32 1.72997 0.00005 0.00000 0.00005 0.00005 1.73002 A33 1.61688 -0.00009 0.00000 0.00012 0.00012 1.61700 A34 1.87349 -0.00014 0.00000 -0.00047 -0.00047 1.87302 A35 2.22343 0.00003 0.00000 -0.00021 -0.00021 2.22322 A36 2.09166 0.00012 0.00000 0.00055 0.00055 2.09221 A37 1.87613 0.00040 0.00000 0.00115 0.00115 1.87728 A38 2.27907 0.00003 0.00000 0.00024 0.00024 2.27931 A39 2.12782 -0.00043 0.00000 -0.00135 -0.00135 2.12647 A40 1.91472 -0.00052 0.00000 -0.00170 -0.00170 1.91302 A41 1.87613 0.00040 0.00000 0.00115 0.00115 1.87728 A42 2.27907 0.00003 0.00000 0.00024 0.00024 2.27931 A43 2.12782 -0.00043 0.00000 -0.00135 -0.00135 2.12647 D1 -0.47291 0.00009 0.00000 -0.00047 -0.00047 -0.47338 D2 3.08195 0.00003 0.00000 0.00070 0.00070 3.08265 D3 1.27052 0.00000 0.00000 -0.00012 -0.00012 1.27040 D4 1.48526 0.00009 0.00000 0.00004 0.00004 1.48530 D5 -1.24306 0.00003 0.00000 0.00121 0.00121 -1.24185 D6 -3.05449 0.00000 0.00000 0.00039 0.00039 -3.05410 D7 -2.67061 0.00008 0.00000 0.00019 0.00019 -2.67042 D8 0.88425 0.00002 0.00000 0.00136 0.00136 0.88561 D9 -0.92718 -0.00001 0.00000 0.00054 0.00054 -0.92664 D10 0.47291 -0.00009 0.00000 0.00047 0.00047 0.47338 D11 -3.08195 -0.00003 0.00000 -0.00070 -0.00070 -3.08265 D12 -1.27052 0.00000 0.00000 0.00012 0.00012 -1.27040 D13 -1.48526 -0.00009 0.00000 -0.00004 -0.00004 -1.48530 D14 1.24306 -0.00003 0.00000 -0.00121 -0.00121 1.24185 D15 3.05449 0.00000 0.00000 -0.00039 -0.00039 3.05410 D16 2.67061 -0.00008 0.00000 -0.00019 -0.00019 2.67042 D17 -0.88425 -0.00002 0.00000 -0.00136 -0.00136 -0.88561 D18 0.92718 0.00001 0.00000 -0.00054 -0.00054 0.92664 D19 0.31525 -0.00004 0.00000 0.00041 0.00041 0.31566 D20 -2.96418 -0.00004 0.00000 0.00011 0.00011 -2.96407 D21 3.04224 0.00003 0.00000 -0.00065 -0.00065 3.04159 D22 -0.23720 0.00003 0.00000 -0.00094 -0.00094 -0.23814 D23 -1.28363 -0.00001 0.00000 0.00023 0.00023 -1.28340 D24 1.72012 0.00000 0.00000 -0.00007 -0.00007 1.72005 D25 -0.68012 -0.00004 0.00000 -0.00028 -0.00028 -0.68041 D26 -2.60092 0.00008 0.00000 0.00017 0.00017 -2.60075 D27 1.57403 -0.00003 0.00000 -0.00043 -0.00043 1.57360 D28 1.18770 0.00002 0.00000 0.00001 0.00001 1.18770 D29 -0.73310 0.00014 0.00000 0.00046 0.00046 -0.73264 D30 -2.84133 0.00003 0.00000 -0.00014 -0.00014 -2.84147 D31 -2.85373 -0.00004 0.00000 -0.00021 -0.00021 -2.85394 D32 1.50866 0.00008 0.00000 0.00024 0.00024 1.50890 D33 -0.59957 -0.00003 0.00000 -0.00036 -0.00036 -0.59993 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.00317 0.00000 0.00000 -0.00029 -0.00029 3.00288 D36 -3.00317 0.00000 0.00000 0.00029 0.00029 -3.00288 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.31525 0.00004 0.00000 -0.00041 -0.00041 -0.31566 D39 -3.04224 -0.00003 0.00000 0.00065 0.00065 -3.04159 D40 1.28363 0.00001 0.00000 -0.00023 -0.00023 1.28340 D41 2.96418 0.00004 0.00000 -0.00011 -0.00011 2.96407 D42 0.23720 -0.00003 0.00000 0.00094 0.00094 0.23814 D43 -1.72012 0.00000 0.00000 0.00007 0.00007 -1.72005 D44 0.68012 0.00004 0.00000 0.00028 0.00028 0.68041 D45 2.60092 -0.00008 0.00000 -0.00017 -0.00017 2.60075 D46 -1.57403 0.00003 0.00000 0.00043 0.00043 -1.57360 D47 -1.18770 -0.00002 0.00000 -0.00001 -0.00001 -1.18770 D48 0.73310 -0.00014 0.00000 -0.00046 -0.00046 0.73264 D49 2.84133 -0.00003 0.00000 0.00014 0.00014 2.84147 D50 2.85373 0.00004 0.00000 0.00021 0.00021 2.85394 D51 -1.50866 -0.00008 0.00000 -0.00024 -0.00024 -1.50890 D52 0.59957 0.00003 0.00000 0.00036 0.00036 0.59993 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.80938 -0.00003 0.00000 0.00004 0.00004 -1.80934 D55 1.79484 -0.00009 0.00000 0.00018 0.00018 1.79502 D56 1.80938 0.00003 0.00000 -0.00004 -0.00004 1.80934 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.67896 -0.00006 0.00000 0.00014 0.00014 -2.67882 D59 -1.79484 0.00009 0.00000 -0.00018 -0.00018 -1.79502 D60 2.67896 0.00006 0.00000 -0.00014 -0.00014 2.67882 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.76291 -0.00001 0.00000 -0.00133 -0.00133 1.76158 D63 -1.35871 -0.00011 0.00000 -0.00390 -0.00390 -1.36261 D64 -0.08261 -0.00002 0.00000 -0.00136 -0.00136 -0.08397 D65 3.07896 -0.00012 0.00000 -0.00392 -0.00393 3.07503 D66 -2.80307 -0.00006 0.00000 -0.00102 -0.00102 -2.80409 D67 0.35849 -0.00016 0.00000 -0.00359 -0.00359 0.35491 D68 -1.76291 0.00001 0.00000 0.00133 0.00133 -1.76158 D69 1.35871 0.00011 0.00000 0.00390 0.00390 1.36261 D70 0.08261 0.00002 0.00000 0.00136 0.00136 0.08397 D71 -3.07896 0.00012 0.00000 0.00392 0.00393 -3.07503 D72 2.80307 0.00006 0.00000 0.00102 0.00102 2.80409 D73 -0.35849 0.00016 0.00000 0.00359 0.00359 -0.35491 D74 -0.13725 0.00001 0.00000 -0.00211 -0.00211 -0.13936 D75 3.02221 -0.00009 0.00000 -0.00443 -0.00443 3.01778 D76 0.13725 -0.00001 0.00000 0.00211 0.00211 0.13936 D77 -3.02221 0.00009 0.00000 0.00443 0.00443 -3.01778 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.005552 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-4.638413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005128 0.001530 -0.003368 2 6 0 -0.003054 0.034593 1.498899 3 6 0 1.328597 -0.006424 1.905606 4 6 0 2.141666 0.349349 0.829317 5 6 0 1.336779 0.620862 -0.274687 6 1 0 1.714425 0.833869 -1.263909 7 1 0 3.206120 0.522392 0.879275 8 1 0 1.663340 -0.152680 2.921509 9 1 0 -0.834969 -0.281667 2.110817 10 1 0 0.044538 -1.049427 -0.313248 11 1 0 -0.856296 0.465132 -0.493125 12 6 0 -0.299102 2.204303 1.399957 13 6 0 0.507857 2.557403 0.331756 14 6 0 1.730350 3.171419 0.888457 15 8 0 1.660806 3.064607 2.267660 16 6 0 0.410953 2.594092 2.634989 17 8 0 0.071857 2.537521 3.772580 18 8 0 2.661554 3.670692 0.344504 19 1 0 0.197379 2.795028 -0.671642 20 1 0 -1.371693 2.108451 1.405396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502631 0.000000 3 C 2.328747 1.392978 0.000000 4 C 2.328747 2.268751 1.395010 0.000000 5 C 1.502631 2.298798 2.268751 1.392978 0.000000 6 H 2.288802 3.349878 3.301632 2.190636 1.080068 7 H 3.370826 3.304645 2.204109 1.079585 2.199036 8 H 3.370826 2.199036 1.079585 2.204109 3.304645 9 H 2.288802 1.080068 2.190636 3.301632 3.349878 10 H 1.096815 2.112165 2.767666 2.767666 2.112165 11 H 1.085946 2.209422 3.278725 3.278725 2.209422 12 C 2.628298 2.192048 2.791487 3.118305 2.826274 13 C 2.628298 2.826274 3.118305 2.791487 2.192048 14 C 3.722288 3.635520 3.360757 2.852500 2.830750 15 O 4.161172 3.541245 3.110094 3.110094 3.541245 16 C 3.722288 2.830750 2.852500 3.360757 3.635520 17 O 4.549171 3.382291 3.396564 4.211294 4.653384 18 O 4.549171 4.653384 4.211294 3.396564 3.382291 19 H 2.879451 3.517304 3.971146 3.466190 2.486525 20 H 2.879451 2.486525 3.466190 3.971146 3.517304 6 7 8 9 10 6 H 0.000000 7 H 2.629716 0.000000 8 H 4.300420 2.647002 0.000000 9 H 4.374083 4.300420 2.629716 0.000000 10 H 2.690554 3.726705 3.726705 2.690554 0.000000 11 H 2.709000 4.288355 4.288355 2.709000 1.771369 12 C 3.609510 3.922565 3.423692 2.640553 3.693226 13 C 2.640553 3.423692 3.922565 3.609510 3.693226 14 C 3.177589 3.032380 3.897106 4.472005 4.701234 15 O 4.177445 3.283058 3.283058 4.177445 5.118466 16 C 4.472005 3.897106 3.032380 3.177589 4.701234 17 O 5.564771 4.717580 3.239494 3.395823 5.436997 18 O 3.395823 3.239494 4.717580 5.564771 5.436997 19 H 2.549187 4.077099 4.873270 4.274796 3.864149 20 H 4.274796 4.873270 4.077099 2.549187 3.864149 11 12 13 14 15 11 H 0.000000 12 C 2.630388 0.000000 13 C 2.630388 1.384527 0.000000 14 C 3.990425 2.305563 1.476963 0.000000 15 O 4.551375 2.309604 2.309604 1.385080 0.000000 16 C 3.990425 1.476963 2.305563 2.263733 1.385080 17 O 4.832443 2.424455 3.468395 3.386826 2.251080 18 O 4.832443 3.468395 2.424455 1.188402 2.251080 19 H 2.563302 2.210650 1.076880 2.219364 3.294509 20 H 2.563302 1.076880 2.210650 3.319608 3.294509 16 17 18 19 20 16 C 0.000000 17 O 1.188402 0.000000 18 O 3.386826 4.443232 0.000000 19 H 3.319608 4.453445 2.805619 0.000000 20 H 2.219364 2.805619 4.453445 2.692112 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 -0.701050 -2.252828 0.000000 2 6 0 -0.004145 -1.581183 1.149399 3 6 0 1.259243 -1.206978 0.697505 4 6 0 1.259243 -1.206978 -0.697505 5 6 0 -0.004145 -1.581183 -1.149399 6 1 0 -0.253212 -1.747948 -2.187042 7 1 0 2.059954 -0.842980 -1.323501 8 1 0 2.059954 -0.842980 1.323501 9 1 0 -0.253212 -1.747948 2.187042 10 1 0 -0.401795 -3.308029 0.000000 11 1 0 -1.785829 -2.202498 0.000000 12 6 0 -1.123548 0.247215 0.692264 13 6 0 -1.123548 0.247215 -0.692264 14 6 0 -0.129020 1.246756 -1.131867 15 8 0 0.507126 1.729089 0.000000 16 6 0 -0.129020 1.246756 1.131867 17 8 0 0.160119 1.622449 2.221616 18 8 0 0.160119 1.622449 -2.221616 19 1 0 -1.934416 -0.026132 -1.346056 20 1 0 -1.934416 -0.026132 1.346056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4059378 1.1264651 0.8286685 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.3810926210 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. NBasis= 472 RedAO= T EigKep= 3.71D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000317 Ang= -0.04 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RM062X) = -573.363387981 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0055 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 0.000149699 -0.000193861 0.000049007 2 6 -0.000232546 0.000105172 -0.000126979 3 6 0.000200339 0.000068309 -0.000062597 4 6 -0.000012377 -0.000024769 0.000218983 5 6 -0.000220019 0.000110653 -0.000143563 6 1 0.000017736 -0.000023391 -0.000001657 7 1 -0.000000099 -0.000004543 -0.000037717 8 1 -0.000032603 -0.000018766 0.000005308 9 1 0.000011149 -0.000026273 0.000007062 10 1 -0.000088623 0.000052194 -0.000049696 11 1 -0.000015954 0.000067648 0.000010309 12 6 -0.000088445 -0.000018586 0.000184124 13 6 0.000142763 0.000082584 -0.000121935 14 6 0.000019999 0.000018517 0.000188057 15 8 -0.000012500 -0.000170543 -0.000065817 16 6 0.000170037 0.000084169 -0.000010554 17 8 -0.000033197 0.000072712 -0.000023992 18 8 -0.000053836 0.000063680 0.000003329 19 1 0.000061815 -0.000112576 -0.000040721 20 1 0.000016662 -0.000132334 0.000019049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232546 RMS 0.000098752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127961 RMS 0.000038025 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 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02039 0.00901 0.01167 0.01213 0.01703 Eigenvalues --- 0.02073 0.02129 0.02376 0.02963 0.03274 Eigenvalues --- 0.03501 0.03892 0.03992 0.04447 0.04978 Eigenvalues --- 0.05732 0.06469 0.06738 0.07042 0.07395 Eigenvalues --- 0.07514 0.07539 0.08109 0.08674 0.10310 Eigenvalues --- 0.10972 0.13317 0.13592 0.15715 0.15780 Eigenvalues --- 0.16600 0.21615 0.24998 0.25274 0.27924 Eigenvalues --- 0.28354 0.32533 0.32820 0.33574 0.34875 Eigenvalues --- 0.35412 0.35459 0.35511 0.35589 0.35781 Eigenvalues --- 0.35884 0.38329 0.38534 0.39994 0.43735 Eigenvalues --- 0.43783 0.46845 1.04146 1.04303 Eigenvectors required to have negative eigenvalues: R13 R7 D60 D58 D1 1 -0.56489 -0.56489 -0.16088 0.16088 -0.14073 D10 D73 D67 D66 D72 1 0.14073 -0.12094 0.12094 0.11866 -0.11866 RFO step: Lambda0=6.288933428D-07 Lambda=-4.16194386D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108913 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83956 0.00000 0.00000 -0.00015 -0.00015 2.83941 R2 2.83956 0.00000 0.00000 -0.00015 -0.00015 2.83941 R3 2.07268 -0.00003 0.00000 -0.00023 -0.00023 2.07245 R4 2.05214 0.00003 0.00000 0.00015 0.00015 2.05229 R5 2.63235 0.00012 0.00000 0.00001 0.00001 2.63236 R6 2.04103 0.00000 0.00000 -0.00001 -0.00001 2.04102 R7 4.14237 -0.00008 0.00000 0.00192 0.00192 4.14429 R8 2.63619 -0.00011 0.00000 -0.00008 -0.00008 2.63611 R9 2.04012 0.00000 0.00000 -0.00001 -0.00001 2.04011 R10 2.63235 0.00012 0.00000 0.00001 0.00001 2.63236 R11 2.04012 0.00000 0.00000 -0.00001 -0.00001 2.04011 R12 2.04103 0.00000 0.00000 -0.00001 -0.00001 2.04102 R13 4.14237 -0.00008 0.00000 0.00192 0.00192 4.14429 R14 2.61638 0.00013 0.00000 0.00016 0.00016 2.61654 R15 2.79105 0.00003 0.00000 -0.00012 -0.00012 2.79094 R16 2.03501 0.00000 0.00000 -0.00005 -0.00005 2.03496 R17 2.79105 0.00003 0.00000 -0.00012 -0.00012 2.79094 R18 2.03501 0.00000 0.00000 -0.00005 -0.00005 2.03496 R19 2.61742 -0.00009 0.00000 -0.00014 -0.00014 2.61728 R20 2.24575 -0.00002 0.00000 -0.00002 -0.00002 2.24573 R21 2.61742 -0.00009 0.00000 -0.00014 -0.00014 2.61728 R22 2.24575 -0.00002 0.00000 -0.00002 -0.00002 2.24573 A1 1.74185 0.00000 0.00000 0.00016 0.00016 1.74201 A2 1.87914 0.00003 0.00000 0.00107 0.00107 1.88021 A3 2.02926 -0.00001 0.00000 -0.00079 -0.00079 2.02847 A4 1.87914 0.00003 0.00000 0.00107 0.00107 1.88021 A5 2.02926 -0.00001 0.00000 -0.00079 -0.00079 2.02847 A6 1.89350 -0.00002 0.00000 -0.00042 -0.00042 1.89308 A7 1.86771 -0.00001 0.00000 0.00016 0.00016 1.86787 A8 2.16387 0.00001 0.00000 0.00024 0.00024 2.16410 A9 1.54726 0.00003 0.00000 -0.00007 -0.00007 1.54719 A10 2.16795 0.00000 0.00000 -0.00021 -0.00021 2.16774 A11 1.74308 -0.00003 0.00000 -0.00056 -0.00056 1.74252 A12 1.78378 0.00000 0.00000 0.00020 0.00020 1.78399 A13 1.90118 0.00001 0.00000 0.00003 0.00003 1.90121 A14 2.18359 -0.00004 0.00000 -0.00031 -0.00031 2.18327 A15 2.18934 0.00003 0.00000 0.00033 0.00033 2.18967 A16 1.90118 0.00001 0.00000 0.00003 0.00003 1.90121 A17 2.18934 0.00003 0.00000 0.00033 0.00033 2.18967 A18 2.18359 -0.00004 0.00000 -0.00031 -0.00031 2.18327 A19 1.86771 -0.00001 0.00000 0.00016 0.00016 1.86787 A20 2.16387 0.00001 0.00000 0.00024 0.00024 2.16410 A21 1.54726 0.00003 0.00000 -0.00007 -0.00007 1.54719 A22 2.16795 0.00000 0.00000 -0.00021 -0.00021 2.16774 A23 1.74308 -0.00003 0.00000 -0.00056 -0.00056 1.74252 A24 1.78378 0.00000 0.00000 0.00020 0.00020 1.78399 A25 1.78088 -0.00001 0.00000 -0.00011 -0.00011 1.78077 A26 1.73002 0.00009 0.00000 0.00049 0.00049 1.73051 A27 1.61700 -0.00007 0.00000 -0.00193 -0.00193 1.61507 A28 1.87302 -0.00005 0.00000 -0.00014 -0.00014 1.87287 A29 2.22322 0.00003 0.00000 0.00051 0.00051 2.22373 A30 2.09221 0.00002 0.00000 0.00046 0.00046 2.09267 A31 1.78088 -0.00001 0.00000 -0.00011 -0.00011 1.78077 A32 1.73002 0.00009 0.00000 0.00049 0.00049 1.73051 A33 1.61700 -0.00007 0.00000 -0.00193 -0.00193 1.61507 A34 1.87302 -0.00005 0.00000 -0.00014 -0.00014 1.87287 A35 2.22322 0.00003 0.00000 0.00051 0.00051 2.22373 A36 2.09221 0.00002 0.00000 0.00046 0.00046 2.09267 A37 1.87728 0.00003 0.00000 -0.00001 -0.00001 1.87727 A38 2.27931 -0.00003 0.00000 -0.00008 -0.00008 2.27923 A39 2.12647 0.00000 0.00000 0.00010 0.00010 2.12657 A40 1.91302 0.00003 0.00000 -0.00029 -0.00029 1.91273 A41 1.87728 0.00003 0.00000 -0.00001 -0.00001 1.87727 A42 2.27931 -0.00003 0.00000 -0.00008 -0.00008 2.27923 A43 2.12647 0.00000 0.00000 0.00010 0.00010 2.12657 D1 -0.47338 0.00000 0.00000 0.00084 0.00084 -0.47255 D2 3.08265 0.00000 0.00000 0.00047 0.00047 3.08312 D3 1.27040 -0.00002 0.00000 0.00024 0.00024 1.27064 D4 1.48530 0.00003 0.00000 0.00242 0.00242 1.48772 D5 -1.24185 0.00004 0.00000 0.00205 0.00205 -1.23980 D6 -3.05410 0.00002 0.00000 0.00182 0.00182 -3.05228 D7 -2.67042 0.00002 0.00000 0.00216 0.00216 -2.66826 D8 0.88561 0.00003 0.00000 0.00180 0.00180 0.88740 D9 -0.92664 0.00001 0.00000 0.00156 0.00156 -0.92508 D10 0.47338 0.00000 0.00000 -0.00084 -0.00084 0.47255 D11 -3.08265 0.00000 0.00000 -0.00047 -0.00047 -3.08312 D12 -1.27040 0.00002 0.00000 -0.00024 -0.00024 -1.27064 D13 -1.48530 -0.00003 0.00000 -0.00242 -0.00242 -1.48772 D14 1.24185 -0.00004 0.00000 -0.00205 -0.00205 1.23980 D15 3.05410 -0.00002 0.00000 -0.00182 -0.00182 3.05228 D16 2.67042 -0.00002 0.00000 -0.00216 -0.00216 2.66826 D17 -0.88561 -0.00003 0.00000 -0.00180 -0.00180 -0.88740 D18 0.92664 -0.00001 0.00000 -0.00156 -0.00156 0.92508 D19 0.31566 0.00000 0.00000 -0.00056 -0.00056 0.31510 D20 -2.96407 0.00001 0.00000 -0.00022 -0.00022 -2.96429 D21 3.04159 0.00000 0.00000 -0.00006 -0.00006 3.04153 D22 -0.23814 0.00001 0.00000 0.00028 0.00028 -0.23786 D23 -1.28340 -0.00002 0.00000 -0.00034 -0.00034 -1.28374 D24 1.72005 -0.00001 0.00000 0.00000 0.00000 1.72005 D25 -0.68041 0.00001 0.00000 0.00004 0.00004 -0.68037 D26 -2.60075 0.00003 0.00000 0.00007 0.00007 -2.60067 D27 1.57360 0.00001 0.00000 -0.00006 -0.00006 1.57355 D28 1.18770 0.00000 0.00000 0.00017 0.00017 1.18787 D29 -0.73264 0.00003 0.00000 0.00021 0.00021 -0.73243 D30 -2.84147 0.00001 0.00000 0.00008 0.00008 -2.84139 D31 -2.85394 -0.00001 0.00000 -0.00021 -0.00021 -2.85415 D32 1.50890 0.00002 0.00000 -0.00018 -0.00018 1.50873 D33 -0.59993 0.00000 0.00000 -0.00031 -0.00031 -0.60024 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.00288 0.00000 0.00000 0.00028 0.00028 3.00316 D36 -3.00288 0.00000 0.00000 -0.00028 -0.00028 -3.00316 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.31566 0.00000 0.00000 0.00056 0.00056 -0.31510 D39 -3.04159 0.00000 0.00000 0.00006 0.00006 -3.04153 D40 1.28340 0.00002 0.00000 0.00034 0.00034 1.28374 D41 2.96407 -0.00001 0.00000 0.00022 0.00022 2.96429 D42 0.23814 -0.00001 0.00000 -0.00028 -0.00028 0.23786 D43 -1.72005 0.00001 0.00000 0.00000 0.00000 -1.72005 D44 0.68041 -0.00001 0.00000 -0.00004 -0.00004 0.68037 D45 2.60075 -0.00003 0.00000 -0.00007 -0.00007 2.60067 D46 -1.57360 -0.00001 0.00000 0.00006 0.00006 -1.57355 D47 -1.18770 0.00000 0.00000 -0.00017 -0.00017 -1.18787 D48 0.73264 -0.00003 0.00000 -0.00021 -0.00021 0.73243 D49 2.84147 -0.00001 0.00000 -0.00008 -0.00008 2.84139 D50 2.85394 0.00001 0.00000 0.00021 0.00021 2.85415 D51 -1.50890 -0.00002 0.00000 0.00018 0.00018 -1.50873 D52 0.59993 0.00000 0.00000 0.00031 0.00031 0.60024 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.80934 -0.00008 0.00000 -0.00045 -0.00045 -1.80979 D55 1.79502 -0.00009 0.00000 -0.00243 -0.00243 1.79259 D56 1.80934 0.00008 0.00000 0.00045 0.00045 1.80979 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.67882 -0.00001 0.00000 -0.00198 -0.00199 -2.68081 D59 -1.79502 0.00009 0.00000 0.00243 0.00243 -1.79259 D60 2.67882 0.00001 0.00000 0.00198 0.00199 2.68081 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.76158 -0.00002 0.00000 -0.00216 -0.00216 1.75942 D63 -1.36261 -0.00003 0.00000 -0.00292 -0.00292 -1.36553 D64 -0.08397 -0.00002 0.00000 -0.00218 -0.00218 -0.08615 D65 3.07503 -0.00003 0.00000 -0.00294 -0.00294 3.07209 D66 -2.80409 -0.00004 0.00000 -0.00402 -0.00402 -2.80811 D67 0.35491 -0.00005 0.00000 -0.00478 -0.00478 0.35012 D68 -1.76158 0.00002 0.00000 0.00216 0.00216 -1.75942 D69 1.36261 0.00003 0.00000 0.00292 0.00292 1.36553 D70 0.08397 0.00002 0.00000 0.00218 0.00218 0.08615 D71 -3.07503 0.00003 0.00000 0.00294 0.00294 -3.07209 D72 2.80409 0.00004 0.00000 0.00402 0.00402 2.80811 D73 -0.35491 0.00005 0.00000 0.00478 0.00478 -0.35012 D74 -0.13936 -0.00005 0.00000 -0.00362 -0.00362 -0.14298 D75 3.01778 -0.00005 0.00000 -0.00429 -0.00429 3.01349 D76 0.13936 0.00005 0.00000 0.00362 0.00362 0.14298 D77 -3.01778 0.00005 0.00000 0.00429 0.00429 -3.01349 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006031 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-1.766514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005107 0.001203 -0.003460 2 6 0 -0.002960 0.033823 1.498736 3 6 0 1.328676 -0.006649 1.905565 4 6 0 2.141721 0.349114 0.829308 5 6 0 1.336892 0.620101 -0.274874 6 1 0 1.714814 0.832909 -1.264028 7 1 0 3.206152 0.522347 0.878944 8 1 0 1.663066 -0.152859 2.921583 9 1 0 -0.834666 -0.282664 2.110812 10 1 0 0.042511 -1.049310 -0.314741 11 1 0 -0.855903 0.466603 -0.492342 12 6 0 -0.298921 2.204592 1.400245 13 6 0 0.508088 2.557714 0.331977 14 6 0 1.730321 3.171952 0.888838 15 8 0 1.661878 3.062670 2.267829 16 6 0 0.411129 2.594715 2.635100 17 8 0 0.071025 2.540712 3.772503 18 8 0 2.660269 3.673685 0.345026 19 1 0 0.198303 2.793601 -0.672016 20 1 0 -1.371309 2.106788 1.405736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502552 0.000000 3 C 2.328823 1.392983 0.000000 4 C 2.328823 2.268744 1.394969 0.000000 5 C 1.502552 2.298830 2.268744 1.392983 0.000000 6 H 2.288863 3.349948 3.301556 2.190516 1.080063 7 H 3.370818 3.304724 2.204247 1.079577 2.198860 8 H 3.370818 2.198860 1.079577 2.204247 3.304724 9 H 2.288863 1.080063 2.190516 3.301556 3.349948 10 H 1.096695 2.112805 2.769679 2.769679 2.112805 11 H 1.086028 2.208892 3.278157 3.278157 2.208892 12 C 2.629000 2.193064 2.791775 3.118574 2.827105 13 C 2.629000 2.827105 3.118574 2.791775 2.193064 14 C 3.723111 3.636494 3.361333 2.853281 2.832130 15 O 4.160550 3.540777 3.108534 3.108534 3.540777 16 C 3.723111 2.832130 2.853281 3.361333 3.636494 17 O 4.551132 3.385259 3.399441 4.213464 4.655366 18 O 4.551132 4.655366 4.213464 3.399441 3.385259 19 H 2.878512 3.516965 3.970273 3.465020 2.485601 20 H 2.878512 2.485601 3.465020 3.970273 3.516965 6 7 8 9 10 6 H 0.000000 7 H 2.629233 0.000000 8 H 4.300437 2.647527 0.000000 9 H 4.374230 4.300437 2.629233 0.000000 10 H 2.690816 3.728756 3.728756 2.690816 0.000000 11 H 2.708923 4.287636 4.287636 2.708923 1.771068 12 C 3.610400 3.922657 3.423659 2.641661 3.693999 13 C 2.641661 3.423659 3.922657 3.610400 3.693999 14 C 3.179024 3.032916 3.897557 4.472891 4.702803 15 O 4.177158 3.281315 3.281315 4.177158 5.118633 16 C 4.472891 3.897557 3.032916 3.179024 4.702803 17 O 5.566441 4.719693 3.242528 3.398963 5.440095 18 O 3.398963 3.242528 4.719693 5.566441 5.440095 19 H 2.548450 4.075687 4.872485 4.274876 3.862626 20 H 4.274876 4.872485 4.075687 2.548450 3.862626 11 12 13 14 15 11 H 0.000000 12 C 2.629205 0.000000 13 C 2.629205 1.384614 0.000000 14 C 3.989376 2.305460 1.476900 0.000000 15 O 4.549432 2.309488 2.309488 1.385007 0.000000 16 C 3.989376 1.476900 2.305460 2.263383 1.385007 17 O 4.832186 2.424344 3.468217 3.386332 2.251065 18 O 4.832186 3.468217 2.424344 1.188390 2.251065 19 H 2.560966 2.210979 1.076853 2.219570 3.295017 20 H 2.560966 1.076853 2.210979 3.319919 3.295017 16 17 18 19 20 16 C 0.000000 17 O 1.188390 0.000000 18 O 3.386332 4.442455 0.000000 19 H 3.319919 4.453526 2.805388 0.000000 20 H 2.219570 2.805388 4.453526 2.693037 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 -0.701477 -2.253262 0.000000 2 6 0 -0.004187 -1.582223 1.149415 3 6 0 1.259142 -1.207842 0.697484 4 6 0 1.259142 -1.207842 -0.697484 5 6 0 -0.004187 -1.582223 -1.149415 6 1 0 -0.252973 -1.749015 -2.187115 7 1 0 2.059711 -0.844041 -1.323763 8 1 0 2.059711 -0.844041 1.323763 9 1 0 -0.252973 -1.749015 2.187115 10 1 0 -0.404975 -3.309115 0.000000 11 1 0 -1.786227 -2.200592 0.000000 12 6 0 -1.123202 0.247637 0.692307 13 6 0 -1.123202 0.247637 -0.692307 14 6 0 -0.128609 1.247117 -1.131691 15 8 0 0.509398 1.727185 0.000000 16 6 0 -0.128609 1.247117 1.131691 17 8 0 0.158756 1.624746 2.221227 18 8 0 0.158756 1.624746 -2.221227 19 1 0 -1.933208 -0.027154 -1.346518 20 1 0 -1.933208 -0.027154 1.346518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4061859 1.1256696 0.8283108 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.3210508126 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. NBasis= 472 RedAO= T EigKep= 3.71D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RM062X) = -573.363390275 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0055 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 -0.000028073 0.000070949 0.000002246 2 6 -0.000001919 -0.000037787 -0.000015673 3 6 -0.000042403 0.000004236 0.000012679 4 6 -0.000003451 0.000021281 -0.000038883 5 6 -0.000003477 -0.000038468 -0.000013611 6 1 -0.000007543 -0.000003867 -0.000011226 7 1 0.000006087 -0.000005594 -0.000006816 8 1 -0.000002515 -0.000009358 0.000004572 9 1 -0.000011364 -0.000005539 -0.000006167 10 1 -0.000010707 -0.000005904 -0.000010040 11 1 -0.000007733 0.000011996 -0.000001877 12 6 0.000029260 0.000040133 -0.000050837 13 6 -0.000048271 0.000006208 0.000051794 14 6 0.000024194 0.000007644 0.000101250 15 8 -0.000030405 -0.000017926 -0.000028894 16 6 0.000096543 0.000039303 0.000005478 17 8 -0.000003728 -0.000000141 0.000006641 18 8 0.000004819 0.000003599 -0.000004674 19 1 0.000033921 -0.000034440 -0.000015955 20 1 0.000006765 -0.000046323 0.000019993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101250 RMS 0.000029858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052850 RMS 0.000014130 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 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01997 0.00901 0.01156 0.01213 0.01699 Eigenvalues --- 0.02073 0.02131 0.02376 0.02963 0.03241 Eigenvalues --- 0.03501 0.03865 0.03893 0.04522 0.04968 Eigenvalues --- 0.05689 0.06469 0.06738 0.07050 0.07395 Eigenvalues --- 0.07517 0.07539 0.07962 0.08109 0.10310 Eigenvalues --- 0.10975 0.13317 0.13586 0.15715 0.15754 Eigenvalues --- 0.16600 0.21498 0.24998 0.25258 0.28010 Eigenvalues --- 0.28354 0.32284 0.32820 0.33553 0.34865 Eigenvalues --- 0.35412 0.35458 0.35511 0.35571 0.35781 Eigenvalues --- 0.35852 0.38327 0.38501 0.39994 0.43735 Eigenvalues --- 0.43789 0.46903 1.04124 1.04303 Eigenvectors required to have negative eigenvalues: R13 R7 D60 D58 D1 1 -0.55605 -0.55605 -0.16546 0.16546 -0.14424 D10 D73 D67 D66 D72 1 0.14424 -0.13996 0.13996 0.12967 -0.12967 RFO step: Lambda0=3.818186150D-08 Lambda=-2.68761279D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034685 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.50D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83941 0.00000 0.00000 -0.00001 -0.00001 2.83940 R2 2.83941 0.00000 0.00000 -0.00001 -0.00001 2.83940 R3 2.07245 0.00001 0.00000 0.00001 0.00001 2.07246 R4 2.05229 0.00000 0.00000 0.00002 0.00002 2.05231 R5 2.63236 -0.00002 0.00000 0.00010 0.00010 2.63246 R6 2.04102 0.00001 0.00000 0.00001 0.00001 2.04103 R7 4.14429 0.00000 0.00000 -0.00114 -0.00114 4.14315 R8 2.63611 0.00003 0.00000 -0.00007 -0.00007 2.63604 R9 2.04011 0.00001 0.00000 0.00002 0.00002 2.04013 R10 2.63236 -0.00002 0.00000 0.00010 0.00010 2.63246 R11 2.04011 0.00001 0.00000 0.00002 0.00002 2.04013 R12 2.04102 0.00001 0.00000 0.00001 0.00001 2.04103 R13 4.14429 0.00000 0.00000 -0.00114 -0.00114 4.14315 R14 2.61654 -0.00004 0.00000 0.00011 0.00011 2.61665 R15 2.79094 0.00004 0.00000 0.00013 0.00013 2.79107 R16 2.03496 0.00000 0.00000 0.00000 0.00000 2.03495 R17 2.79094 0.00004 0.00000 0.00013 0.00013 2.79107 R18 2.03496 0.00000 0.00000 0.00000 0.00000 2.03495 R19 2.61728 -0.00005 0.00000 -0.00018 -0.00018 2.61710 R20 2.24573 0.00001 0.00000 0.00000 0.00000 2.24573 R21 2.61728 -0.00005 0.00000 -0.00018 -0.00018 2.61710 R22 2.24573 0.00001 0.00000 0.00000 0.00000 2.24573 A1 1.74201 0.00000 0.00000 -0.00005 -0.00005 1.74195 A2 1.88021 -0.00001 0.00000 0.00015 0.00015 1.88037 A3 2.02847 0.00001 0.00000 -0.00010 -0.00010 2.02837 A4 1.88021 -0.00001 0.00000 0.00015 0.00015 1.88037 A5 2.02847 0.00001 0.00000 -0.00010 -0.00010 2.02837 A6 1.89308 0.00000 0.00000 -0.00001 -0.00001 1.89307 A7 1.86787 0.00001 0.00000 0.00005 0.00005 1.86792 A8 2.16410 0.00000 0.00000 -0.00005 -0.00005 2.16405 A9 1.54719 -0.00001 0.00000 0.00000 0.00000 1.54719 A10 2.16774 0.00000 0.00000 -0.00004 -0.00004 2.16770 A11 1.74252 -0.00001 0.00000 -0.00003 -0.00003 1.74249 A12 1.78399 0.00001 0.00000 0.00014 0.00014 1.78412 A13 1.90121 0.00000 0.00000 -0.00002 -0.00002 1.90119 A14 2.18327 0.00000 0.00000 -0.00006 -0.00006 2.18321 A15 2.18967 0.00000 0.00000 0.00008 0.00008 2.18975 A16 1.90121 0.00000 0.00000 -0.00002 -0.00002 1.90119 A17 2.18967 0.00000 0.00000 0.00008 0.00008 2.18975 A18 2.18327 0.00000 0.00000 -0.00006 -0.00006 2.18321 A19 1.86787 0.00001 0.00000 0.00005 0.00005 1.86792 A20 2.16410 0.00000 0.00000 -0.00005 -0.00005 2.16405 A21 1.54719 -0.00001 0.00000 0.00000 0.00000 1.54719 A22 2.16774 0.00000 0.00000 -0.00004 -0.00004 2.16770 A23 1.74252 -0.00001 0.00000 -0.00003 -0.00003 1.74249 A24 1.78399 0.00001 0.00000 0.00014 0.00014 1.78412 A25 1.78077 0.00000 0.00000 0.00003 0.00003 1.78080 A26 1.73051 0.00003 0.00000 0.00066 0.00066 1.73116 A27 1.61507 -0.00004 0.00000 -0.00051 -0.00051 1.61456 A28 1.87287 -0.00001 0.00000 -0.00009 -0.00009 1.87279 A29 2.22373 0.00002 0.00000 0.00014 0.00014 2.22388 A30 2.09267 0.00000 0.00000 -0.00009 -0.00009 2.09258 A31 1.78077 0.00000 0.00000 0.00003 0.00003 1.78080 A32 1.73051 0.00003 0.00000 0.00066 0.00066 1.73116 A33 1.61507 -0.00004 0.00000 -0.00051 -0.00051 1.61456 A34 1.87287 -0.00001 0.00000 -0.00009 -0.00009 1.87279 A35 2.22373 0.00002 0.00000 0.00014 0.00014 2.22388 A36 2.09267 0.00000 0.00000 -0.00009 -0.00009 2.09258 A37 1.87727 0.00001 0.00000 0.00005 0.00005 1.87732 A38 2.27923 -0.00002 0.00000 -0.00009 -0.00009 2.27914 A39 2.12657 0.00000 0.00000 0.00004 0.00004 2.12661 A40 1.91273 0.00000 0.00000 0.00002 0.00002 1.91275 A41 1.87727 0.00001 0.00000 0.00005 0.00005 1.87732 A42 2.27923 -0.00002 0.00000 -0.00009 -0.00009 2.27914 A43 2.12657 0.00000 0.00000 0.00004 0.00004 2.12661 D1 -0.47255 0.00002 0.00000 0.00000 0.00000 -0.47255 D2 3.08312 0.00001 0.00000 0.00012 0.00012 3.08324 D3 1.27064 0.00001 0.00000 -0.00004 -0.00004 1.27060 D4 1.48772 0.00001 0.00000 0.00019 0.00019 1.48791 D5 -1.23980 0.00000 0.00000 0.00032 0.00032 -1.23948 D6 -3.05228 0.00000 0.00000 0.00016 0.00016 -3.05212 D7 -2.66826 0.00001 0.00000 0.00022 0.00022 -2.66804 D8 0.88740 0.00000 0.00000 0.00035 0.00035 0.88775 D9 -0.92508 0.00000 0.00000 0.00019 0.00019 -0.92489 D10 0.47255 -0.00002 0.00000 0.00000 0.00000 0.47255 D11 -3.08312 -0.00001 0.00000 -0.00012 -0.00012 -3.08324 D12 -1.27064 -0.00001 0.00000 0.00004 0.00004 -1.27060 D13 -1.48772 -0.00001 0.00000 -0.00019 -0.00019 -1.48791 D14 1.23980 0.00000 0.00000 -0.00032 -0.00032 1.23948 D15 3.05228 0.00000 0.00000 -0.00016 -0.00016 3.05212 D16 2.66826 -0.00001 0.00000 -0.00022 -0.00022 2.66804 D17 -0.88740 0.00000 0.00000 -0.00035 -0.00035 -0.88775 D18 0.92508 0.00000 0.00000 -0.00019 -0.00019 0.92489 D19 0.31510 -0.00001 0.00000 0.00001 0.00001 0.31511 D20 -2.96429 -0.00001 0.00000 0.00001 0.00001 -2.96428 D21 3.04153 0.00000 0.00000 -0.00012 -0.00012 3.04142 D22 -0.23786 0.00000 0.00000 -0.00012 -0.00012 -0.23798 D23 -1.28374 0.00000 0.00000 0.00001 0.00001 -1.28373 D24 1.72005 0.00000 0.00000 0.00001 0.00001 1.72006 D25 -0.68037 0.00000 0.00000 -0.00002 -0.00002 -0.68039 D26 -2.60067 0.00000 0.00000 -0.00013 -0.00013 -2.60080 D27 1.57355 0.00000 0.00000 -0.00002 -0.00002 1.57353 D28 1.18787 0.00000 0.00000 0.00002 0.00002 1.18790 D29 -0.73243 0.00001 0.00000 -0.00008 -0.00008 -0.73251 D30 -2.84139 0.00001 0.00000 0.00002 0.00002 -2.84137 D31 -2.85415 0.00000 0.00000 0.00002 0.00002 -2.85414 D32 1.50873 0.00001 0.00000 -0.00009 -0.00009 1.50864 D33 -0.60024 0.00001 0.00000 0.00002 0.00002 -0.60022 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.00316 0.00000 0.00000 -0.00002 -0.00002 3.00315 D36 -3.00316 0.00000 0.00000 0.00002 0.00002 -3.00315 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.31510 0.00001 0.00000 -0.00001 -0.00001 -0.31511 D39 -3.04153 0.00000 0.00000 0.00012 0.00012 -3.04142 D40 1.28374 0.00000 0.00000 -0.00001 -0.00001 1.28373 D41 2.96429 0.00001 0.00000 -0.00001 -0.00001 2.96428 D42 0.23786 0.00000 0.00000 0.00012 0.00012 0.23798 D43 -1.72005 0.00000 0.00000 -0.00001 -0.00001 -1.72006 D44 0.68037 0.00000 0.00000 0.00002 0.00002 0.68039 D45 2.60067 0.00000 0.00000 0.00013 0.00013 2.60080 D46 -1.57355 0.00000 0.00000 0.00002 0.00002 -1.57353 D47 -1.18787 0.00000 0.00000 -0.00002 -0.00002 -1.18790 D48 0.73243 -0.00001 0.00000 0.00008 0.00008 0.73251 D49 2.84139 -0.00001 0.00000 -0.00002 -0.00002 2.84137 D50 2.85415 0.00000 0.00000 -0.00002 -0.00002 2.85414 D51 -1.50873 -0.00001 0.00000 0.00009 0.00009 -1.50864 D52 0.60024 -0.00001 0.00000 -0.00002 -0.00002 0.60022 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.80979 -0.00004 0.00000 -0.00070 -0.00070 -1.81049 D55 1.79259 -0.00004 0.00000 -0.00059 -0.00059 1.79200 D56 1.80979 0.00004 0.00000 0.00070 0.00070 1.81049 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.68081 0.00000 0.00000 0.00011 0.00011 -2.68070 D59 -1.79259 0.00004 0.00000 0.00059 0.00059 -1.79200 D60 2.68081 0.00000 0.00000 -0.00011 -0.00011 2.68070 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.75942 0.00001 0.00000 0.00005 0.00005 1.75947 D63 -1.36553 0.00001 0.00000 0.00000 0.00000 -1.36552 D64 -0.08615 0.00000 0.00000 -0.00020 -0.00020 -0.08635 D65 3.07209 -0.00001 0.00000 -0.00025 -0.00025 3.07184 D66 -2.80811 -0.00001 0.00000 -0.00017 -0.00017 -2.80829 D67 0.35012 -0.00001 0.00000 -0.00022 -0.00022 0.34990 D68 -1.75942 -0.00001 0.00000 -0.00005 -0.00005 -1.75947 D69 1.36553 -0.00001 0.00000 0.00000 0.00000 1.36552 D70 0.08615 0.00000 0.00000 0.00020 0.00020 0.08635 D71 -3.07209 0.00001 0.00000 0.00025 0.00025 -3.07184 D72 2.80811 0.00001 0.00000 0.00017 0.00017 2.80829 D73 -0.35012 0.00001 0.00000 0.00022 0.00022 -0.34990 D74 -0.14298 0.00000 0.00000 -0.00034 -0.00034 -0.14332 D75 3.01349 -0.00001 0.00000 -0.00038 -0.00038 3.01311 D76 0.14298 0.00000 0.00000 0.00034 0.00034 0.14332 D77 -3.01349 0.00001 0.00000 0.00038 0.00038 -3.01311 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.152900D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,11) 1.086 -DE/DX = 0.0 ! ! R5 R(2,3) 1.393 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0801 -DE/DX = 0.0 ! ! R7 R(2,12) 2.1931 -DE/DX = 0.0 ! ! R8 R(3,4) 1.395 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0796 -DE/DX = 0.0 ! ! R10 R(4,5) 1.393 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0796 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R13 R(5,13) 2.1931 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3846 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4769 -DE/DX = 0.0 ! ! R16 R(12,20) 1.0769 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4769 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0769 -DE/DX = 0.0 ! ! R19 R(14,15) 1.385 -DE/DX = -0.0001 ! ! R20 R(14,18) 1.1884 -DE/DX = 0.0 ! ! R21 R(15,16) 1.385 -DE/DX = -0.0001 ! ! R22 R(16,17) 1.1884 -DE/DX = 0.0 ! ! A1 A(2,1,5) 99.8096 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.7282 -DE/DX = 0.0 ! ! A3 A(2,1,11) 116.223 -DE/DX = 0.0 ! ! A4 A(5,1,10) 107.7282 -DE/DX = 0.0 ! ! A5 A(5,1,11) 116.223 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.4655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.021 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.9941 -DE/DX = 0.0 ! ! A9 A(1,2,12) 88.6475 -DE/DX = 0.0 ! ! A10 A(3,2,9) 124.2024 -DE/DX = 0.0 ! ! A11 A(3,2,12) 99.8393 -DE/DX = 0.0 ! ! A12 A(9,2,12) 102.2148 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9313 -DE/DX = 0.0 ! ! A14 A(2,3,8) 125.0923 -DE/DX = 0.0 ! ! A15 A(4,3,8) 125.4586 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9313 -DE/DX = 0.0 ! ! A17 A(3,4,7) 125.4586 -DE/DX = 0.0 ! ! A18 A(5,4,7) 125.0923 -DE/DX = 0.0 ! ! A19 A(1,5,4) 107.021 -DE/DX = 0.0 ! ! A20 A(1,5,6) 123.9941 -DE/DX = 0.0 ! ! A21 A(1,5,13) 88.6475 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.2024 -DE/DX = 0.0 ! ! A23 A(4,5,13) 99.8393 -DE/DX = 0.0 ! ! A24 A(6,5,13) 102.2148 -DE/DX = 0.0 ! ! A25 A(2,12,13) 102.0306 -DE/DX = 0.0 ! ! A26 A(2,12,16) 99.1508 -DE/DX = 0.0 ! ! A27 A(2,12,20) 92.537 -DE/DX = 0.0 ! ! A28 A(13,12,16) 107.3078 -DE/DX = 0.0 ! ! A29 A(13,12,20) 127.4105 -DE/DX = 0.0 ! ! A30 A(16,12,20) 119.9011 -DE/DX = 0.0 ! ! A31 A(5,13,12) 102.0306 -DE/DX = 0.0 ! ! A32 A(5,13,14) 99.1508 -DE/DX = 0.0 ! ! A33 A(5,13,19) 92.537 -DE/DX = 0.0 ! ! A34 A(12,13,14) 107.3078 -DE/DX = 0.0 ! ! A35 A(12,13,19) 127.4105 -DE/DX = 0.0 ! ! A36 A(14,13,19) 119.9011 -DE/DX = 0.0 ! ! A37 A(13,14,15) 107.5596 -DE/DX = 0.0 ! ! A38 A(13,14,18) 130.5903 -DE/DX = 0.0 ! ! A39 A(15,14,18) 121.8434 -DE/DX = 0.0 ! ! A40 A(14,15,16) 109.5914 -DE/DX = 0.0 ! ! A41 A(12,16,15) 107.5596 -DE/DX = 0.0 ! ! A42 A(12,16,17) 130.5903 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.8434 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -27.075 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 176.6498 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 72.8021 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 85.2402 -DE/DX = 0.0 ! ! D5 D(10,1,2,9) -71.0351 -DE/DX = 0.0 ! ! D6 D(10,1,2,12) -174.8827 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -152.8802 -DE/DX = 0.0 ! ! D8 D(11,1,2,9) 50.8445 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) -53.0031 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 27.075 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -176.6498 -DE/DX = 0.0 ! ! D12 D(2,1,5,13) -72.8021 -DE/DX = 0.0 ! ! D13 D(10,1,5,4) -85.2402 -DE/DX = 0.0 ! ! D14 D(10,1,5,6) 71.0351 -DE/DX = 0.0 ! ! D15 D(10,1,5,13) 174.8827 -DE/DX = 0.0 ! ! D16 D(11,1,5,4) 152.8802 -DE/DX = 0.0 ! ! D17 D(11,1,5,6) -50.8445 -DE/DX = 0.0 ! ! D18 D(11,1,5,13) 53.0031 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 18.0539 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -169.8415 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 174.2671 -DE/DX = 0.0 ! ! D22 D(9,2,3,8) -13.6283 -DE/DX = 0.0 ! ! D23 D(12,2,3,4) -73.553 -DE/DX = 0.0 ! ! D24 D(12,2,3,8) 98.5516 -DE/DX = 0.0 ! ! D25 D(1,2,12,13) -38.9823 -DE/DX = 0.0 ! ! D26 D(1,2,12,16) -149.0076 -DE/DX = 0.0 ! ! D27 D(1,2,12,20) 90.1576 -DE/DX = 0.0 ! ! D28 D(3,2,12,13) 68.0601 -DE/DX = 0.0 ! ! D29 D(3,2,12,16) -41.9652 -DE/DX = 0.0 ! ! D30 D(3,2,12,20) -162.7999 -DE/DX = 0.0 ! ! D31 D(9,2,12,13) -163.531 -DE/DX = 0.0 ! ! D32 D(9,2,12,16) 86.4437 -DE/DX = 0.0 ! ! D33 D(9,2,12,20) -34.391 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D35 D(2,3,4,7) 172.0686 -DE/DX = 0.0 ! ! D36 D(8,3,4,5) -172.0686 -DE/DX = 0.0 ! ! D37 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -18.0539 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -174.2671 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 73.553 -DE/DX = 0.0 ! ! D41 D(7,4,5,1) 169.8415 -DE/DX = 0.0 ! ! D42 D(7,4,5,6) 13.6283 -DE/DX = 0.0 ! ! D43 D(7,4,5,13) -98.5516 -DE/DX = 0.0 ! ! D44 D(1,5,13,12) 38.9823 -DE/DX = 0.0 ! ! D45 D(1,5,13,14) 149.0076 -DE/DX = 0.0 ! ! D46 D(1,5,13,19) -90.1576 -DE/DX = 0.0 ! ! D47 D(4,5,13,12) -68.0601 -DE/DX = 0.0 ! ! D48 D(4,5,13,14) 41.9652 -DE/DX = 0.0 ! ! D49 D(4,5,13,19) 162.7999 -DE/DX = 0.0 ! ! D50 D(6,5,13,12) 163.531 -DE/DX = 0.0 ! ! D51 D(6,5,13,14) -86.4437 -DE/DX = 0.0 ! ! D52 D(6,5,13,19) 34.391 -DE/DX = 0.0 ! ! D53 D(2,12,13,5) 0.0 -DE/DX = 0.0 ! ! D54 D(2,12,13,14) -103.6934 -DE/DX = 0.0 ! ! D55 D(2,12,13,19) 102.7078 -DE/DX = 0.0 ! ! D56 D(16,12,13,5) 103.6934 -DE/DX = 0.0 ! ! D57 D(16,12,13,14) 0.0 -DE/DX = 0.0 ! ! D58 D(16,12,13,19) -153.5989 -DE/DX = 0.0 ! ! D59 D(20,12,13,5) -102.7078 -DE/DX = 0.0 ! ! D60 D(20,12,13,14) 153.5989 -DE/DX = 0.0 ! ! D61 D(20,12,13,19) 0.0 -DE/DX = 0.0 ! ! D62 D(2,12,16,15) 100.8074 -DE/DX = 0.0 ! ! D63 D(2,12,16,17) -78.239 -DE/DX = 0.0 ! ! D64 D(13,12,16,15) -4.936 -DE/DX = 0.0 ! ! D65 D(13,12,16,17) 176.0177 -DE/DX = 0.0 ! ! D66 D(20,12,16,15) -160.893 -DE/DX = 0.0 ! ! D67 D(20,12,16,17) 20.0607 -DE/DX = 0.0 ! ! D68 D(5,13,14,15) -100.8074 -DE/DX = 0.0 ! ! D69 D(5,13,14,18) 78.239 -DE/DX = 0.0 ! ! D70 D(12,13,14,15) 4.936 -DE/DX = 0.0 ! ! D71 D(12,13,14,18) -176.0177 -DE/DX = 0.0 ! ! D72 D(19,13,14,15) 160.893 -DE/DX = 0.0 ! ! D73 D(19,13,14,18) -20.0607 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -8.1922 -DE/DX = 0.0 ! ! D75 D(18,14,15,16) 172.6603 -DE/DX = 0.0 ! ! D76 D(14,15,16,12) 8.1922 -DE/DX = 0.0 ! ! D77 D(14,15,16,17) -172.6603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005107 0.001203 -0.003460 2 6 0 -0.002960 0.033823 1.498736 3 6 0 1.328676 -0.006649 1.905565 4 6 0 2.141721 0.349114 0.829308 5 6 0 1.336892 0.620101 -0.274874 6 1 0 1.714814 0.832909 -1.264028 7 1 0 3.206152 0.522347 0.878944 8 1 0 1.663066 -0.152859 2.921583 9 1 0 -0.834666 -0.282664 2.110812 10 1 0 0.042511 -1.049310 -0.314741 11 1 0 -0.855903 0.466603 -0.492342 12 6 0 -0.298921 2.204592 1.400245 13 6 0 0.508088 2.557714 0.331977 14 6 0 1.730321 3.171952 0.888838 15 8 0 1.661878 3.062670 2.267829 16 6 0 0.411129 2.594715 2.635100 17 8 0 0.071025 2.540712 3.772503 18 8 0 2.660269 3.673685 0.345026 19 1 0 0.198303 2.793601 -0.672016 20 1 0 -1.371309 2.106788 1.405736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502552 0.000000 3 C 2.328823 1.392983 0.000000 4 C 2.328823 2.268744 1.394969 0.000000 5 C 1.502552 2.298830 2.268744 1.392983 0.000000 6 H 2.288863 3.349948 3.301556 2.190516 1.080063 7 H 3.370818 3.304724 2.204247 1.079577 2.198860 8 H 3.370818 2.198860 1.079577 2.204247 3.304724 9 H 2.288863 1.080063 2.190516 3.301556 3.349948 10 H 1.096695 2.112805 2.769679 2.769679 2.112805 11 H 1.086028 2.208892 3.278157 3.278157 2.208892 12 C 2.629000 2.193064 2.791775 3.118574 2.827105 13 C 2.629000 2.827105 3.118574 2.791775 2.193064 14 C 3.723111 3.636494 3.361333 2.853281 2.832130 15 O 4.160550 3.540777 3.108534 3.108534 3.540777 16 C 3.723111 2.832130 2.853281 3.361333 3.636494 17 O 4.551132 3.385259 3.399441 4.213464 4.655366 18 O 4.551132 4.655366 4.213464 3.399441 3.385259 19 H 2.878512 3.516965 3.970273 3.465020 2.485601 20 H 2.878512 2.485601 3.465020 3.970273 3.516965 6 7 8 9 10 6 H 0.000000 7 H 2.629233 0.000000 8 H 4.300437 2.647527 0.000000 9 H 4.374230 4.300437 2.629233 0.000000 10 H 2.690816 3.728756 3.728756 2.690816 0.000000 11 H 2.708923 4.287636 4.287636 2.708923 1.771068 12 C 3.610400 3.922657 3.423659 2.641661 3.693999 13 C 2.641661 3.423659 3.922657 3.610400 3.693999 14 C 3.179024 3.032916 3.897557 4.472891 4.702803 15 O 4.177158 3.281315 3.281315 4.177158 5.118633 16 C 4.472891 3.897557 3.032916 3.179024 4.702803 17 O 5.566441 4.719693 3.242528 3.398963 5.440095 18 O 3.398963 3.242528 4.719693 5.566441 5.440095 19 H 2.548450 4.075687 4.872485 4.274876 3.862626 20 H 4.274876 4.872485 4.075687 2.548450 3.862626 11 12 13 14 15 11 H 0.000000 12 C 2.629205 0.000000 13 C 2.629205 1.384614 0.000000 14 C 3.989376 2.305460 1.476900 0.000000 15 O 4.549432 2.309488 2.309488 1.385007 0.000000 16 C 3.989376 1.476900 2.305460 2.263383 1.385007 17 O 4.832186 2.424344 3.468217 3.386332 2.251065 18 O 4.832186 3.468217 2.424344 1.188390 2.251065 19 H 2.560966 2.210979 1.076853 2.219570 3.295017 20 H 2.560966 1.076853 2.210979 3.319919 3.295017 16 17 18 19 20 16 C 0.000000 17 O 1.188390 0.000000 18 O 3.386332 4.442455 0.000000 19 H 3.319919 4.453526 2.805388 0.000000 20 H 2.219570 2.805388 4.453526 2.693037 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 -0.701477 -2.253262 0.000000 2 6 0 -0.004187 -1.582223 1.149415 3 6 0 1.259142 -1.207842 0.697484 4 6 0 1.259142 -1.207842 -0.697484 5 6 0 -0.004187 -1.582223 -1.149415 6 1 0 -0.252973 -1.749015 -2.187115 7 1 0 2.059711 -0.844041 -1.323763 8 1 0 2.059711 -0.844041 1.323763 9 1 0 -0.252973 -1.749015 2.187115 10 1 0 -0.404975 -3.309115 0.000000 11 1 0 -1.786227 -2.200592 0.000000 12 6 0 -1.123202 0.247637 0.692307 13 6 0 -1.123202 0.247637 -0.692307 14 6 0 -0.128609 1.247117 -1.131691 15 8 0 0.509398 1.727185 0.000000 16 6 0 -0.128609 1.247117 1.131691 17 8 0 0.158756 1.624746 2.221227 18 8 0 0.158756 1.624746 -2.221227 19 1 0 -1.933208 -0.027154 -1.346518 20 1 0 -1.933208 -0.027154 1.346518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4061859 1.1256696 0.8283108 ********************************************************************** 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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Alpha occ. eigenvalues -- -19.68728 -19.62736 -19.62736 -10.68620 -10.68617 Alpha occ. eigenvalues -- -10.59037 -10.59035 -10.58332 -10.58249 -10.57489 Alpha occ. eigenvalues -- -10.56759 -10.56680 -1.26698 -1.19677 -1.15403 Alpha occ. eigenvalues -- -1.01365 -0.92796 -0.83836 -0.83796 -0.78130 Alpha occ. eigenvalues -- -0.71446 -0.67308 -0.66889 -0.63817 -0.62729 Alpha occ. eigenvalues -- -0.59518 -0.58158 -0.55057 -0.54126 -0.52560 Alpha occ. eigenvalues -- -0.51066 -0.48946 -0.48227 -0.47975 -0.47145 Alpha occ. eigenvalues -- -0.46682 -0.44972 -0.41394 -0.39952 -0.38352 Alpha occ. eigenvalues -- -0.35813 -0.32893 -0.31877 Alpha virt. eigenvalues -- -0.03433 -0.01914 0.03884 0.05056 0.07917 Alpha virt. eigenvalues -- 0.08246 0.09318 0.10469 0.11273 0.11276 Alpha virt. eigenvalues -- 0.13356 0.13888 0.16158 0.17611 0.19379 Alpha virt. eigenvalues -- 0.19380 0.20424 0.22583 0.23471 0.24039 Alpha virt. eigenvalues -- 0.25850 0.27680 0.27864 0.28975 0.29734 Alpha virt. eigenvalues -- 0.32095 0.33412 0.34320 0.35090 0.35539 Alpha virt. eigenvalues -- 0.36940 0.38036 0.38712 0.40775 0.41683 Alpha virt. eigenvalues -- 0.41891 0.42140 0.42998 0.43864 0.44837 Alpha virt. eigenvalues -- 0.44887 0.46000 0.46367 0.47003 0.48022 Alpha virt. eigenvalues -- 0.48091 0.49841 0.49875 0.50918 0.51677 Alpha virt. eigenvalues -- 0.53220 0.53479 0.54824 0.55774 0.58897 Alpha virt. eigenvalues -- 0.58956 0.59316 0.60229 0.62053 0.62057 Alpha virt. eigenvalues -- 0.65427 0.65604 0.67370 0.67838 0.69206 Alpha virt. eigenvalues -- 0.70665 0.72248 0.72858 0.73499 0.77213 Alpha virt. eigenvalues -- 0.79114 0.80199 0.81327 0.82120 0.84074 Alpha virt. eigenvalues -- 0.85519 0.88357 0.88455 0.89112 0.89460 Alpha virt. eigenvalues -- 0.90568 0.92854 0.94373 0.94804 0.97868 Alpha virt. eigenvalues -- 0.98047 1.00793 1.01459 1.01976 1.03214 Alpha virt. eigenvalues -- 1.03774 1.04135 1.05623 1.06685 1.07081 Alpha virt. eigenvalues -- 1.07990 1.09855 1.11301 1.12116 1.14291 Alpha virt. eigenvalues -- 1.15113 1.15293 1.16314 1.17304 1.18239 Alpha virt. eigenvalues -- 1.19262 1.20180 1.22554 1.22833 1.24897 Alpha virt. eigenvalues -- 1.25115 1.25475 1.26667 1.26687 1.28083 Alpha virt. eigenvalues -- 1.30222 1.32046 1.32350 1.35302 1.35945 Alpha virt. eigenvalues -- 1.36790 1.37507 1.38011 1.40041 1.40273 Alpha virt. eigenvalues -- 1.41788 1.42502 1.43696 1.44611 1.45406 Alpha virt. eigenvalues -- 1.48640 1.50093 1.52286 1.56076 1.57439 Alpha virt. eigenvalues -- 1.59654 1.61517 1.61528 1.64590 1.65166 Alpha virt. eigenvalues -- 1.68910 1.69889 1.71541 1.73557 1.76927 Alpha virt. eigenvalues -- 1.77044 1.77242 1.79488 1.79730 1.84393 Alpha virt. eigenvalues -- 1.86666 1.89689 1.92863 1.95699 2.03032 Alpha virt. eigenvalues -- 2.04602 2.07020 2.07523 2.10707 2.11733 Alpha virt. eigenvalues -- 2.14969 2.18650 2.19633 2.20504 2.20996 Alpha virt. eigenvalues -- 2.24702 2.24965 2.27636 2.28357 2.31752 Alpha virt. eigenvalues -- 2.33501 2.36922 2.37420 2.38477 2.39612 Alpha virt. eigenvalues -- 2.40909 2.43068 2.44429 2.44736 2.48088 Alpha virt. eigenvalues -- 2.50409 2.51667 2.52203 2.53269 2.53568 Alpha virt. eigenvalues -- 2.55711 2.57053 2.59930 2.60144 2.61878 Alpha virt. eigenvalues -- 2.61937 2.64953 2.65728 2.67014 2.68192 Alpha virt. eigenvalues -- 2.68552 2.71744 2.73139 2.75908 2.77277 Alpha virt. eigenvalues -- 2.77576 2.79381 2.79385 2.80702 2.82701 Alpha virt. eigenvalues -- 2.83512 2.84683 2.86191 2.87906 2.89525 Alpha virt. eigenvalues -- 2.89761 2.90179 2.91715 2.93685 2.93855 Alpha virt. eigenvalues -- 2.94726 2.96259 2.98365 2.99883 3.00431 Alpha virt. eigenvalues -- 3.01467 3.03087 3.04723 3.04919 3.05816 Alpha virt. eigenvalues -- 3.07337 3.07732 3.08715 3.10062 3.11746 Alpha virt. eigenvalues -- 3.11767 3.13189 3.13613 3.16274 3.16908 Alpha virt. eigenvalues -- 3.18115 3.18450 3.20584 3.21031 3.23512 Alpha virt. eigenvalues -- 3.23563 3.24144 3.25016 3.25716 3.27316 Alpha virt. eigenvalues -- 3.29717 3.30521 3.31638 3.32366 3.32836 Alpha virt. eigenvalues -- 3.35334 3.35504 3.36487 3.37140 3.38791 Alpha virt. eigenvalues -- 3.39209 3.40909 3.41361 3.42467 3.43172 Alpha virt. eigenvalues -- 3.46766 3.47204 3.48248 3.50031 3.50178 Alpha virt. eigenvalues -- 3.53768 3.57116 3.57502 3.58620 3.58715 Alpha virt. eigenvalues -- 3.60139 3.61612 3.64143 3.64816 3.65095 Alpha virt. eigenvalues -- 3.66495 3.67667 3.68671 3.70893 3.71711 Alpha virt. eigenvalues -- 3.73429 3.76719 3.77162 3.78298 3.80406 Alpha virt. eigenvalues -- 3.80410 3.82326 3.85749 3.86348 3.87704 Alpha virt. eigenvalues -- 3.87915 3.88744 3.90521 3.93122 3.93689 Alpha virt. eigenvalues -- 3.94454 3.96973 3.98967 3.99774 4.01319 Alpha virt. eigenvalues -- 4.01866 4.02129 4.02381 4.06176 4.08687 Alpha virt. eigenvalues -- 4.09378 4.11904 4.12146 4.12483 4.14663 Alpha virt. eigenvalues -- 4.15913 4.17139 4.20146 4.20221 4.21655 Alpha virt. eigenvalues -- 4.22741 4.24533 4.24677 4.26313 4.26338 Alpha virt. eigenvalues -- 4.27292 4.29329 4.30234 4.31490 4.31559 Alpha virt. eigenvalues -- 4.33326 4.34373 4.37237 4.37627 4.39828 Alpha virt. eigenvalues -- 4.45827 4.46101 4.47254 4.51399 4.52390 Alpha virt. eigenvalues -- 4.52539 4.56283 4.56780 4.60207 4.61510 Alpha virt. eigenvalues -- 4.65654 4.66588 4.67014 4.72475 4.72970 Alpha virt. eigenvalues -- 4.79056 4.79074 4.82407 4.85196 4.88580 Alpha virt. eigenvalues -- 4.91726 4.94594 4.94665 5.00583 5.01059 Alpha virt. eigenvalues -- 5.02175 5.05941 5.08452 5.11343 5.11960 Alpha virt. eigenvalues -- 5.14200 5.14672 5.14842 5.17822 5.18493 Alpha virt. eigenvalues -- 5.20619 5.21031 5.22403 5.28374 5.29236 Alpha virt. eigenvalues -- 5.34192 5.34851 5.35603 5.42306 5.42694 Alpha virt. eigenvalues -- 5.44799 5.48428 5.54758 5.55883 5.62904 Alpha virt. eigenvalues -- 5.63522 5.65057 5.70728 5.71907 5.74205 Alpha virt. eigenvalues -- 5.76226 5.79830 5.84065 5.88547 5.93515 Alpha virt. eigenvalues -- 5.98311 6.02375 6.07356 6.09673 6.25306 Alpha virt. eigenvalues -- 6.25749 6.27697 6.28591 6.33714 6.38053 Alpha virt. eigenvalues -- 6.38528 6.43284 6.44310 6.59196 6.69377 Alpha virt. eigenvalues -- 6.71698 6.76589 6.83095 6.83123 6.88897 Alpha virt. eigenvalues -- 6.96208 7.03949 7.04616 7.11836 7.21746 Alpha virt. eigenvalues -- 7.31162 7.36895 9.18930 10.38936 10.54142 Alpha virt. eigenvalues -- 11.42309 11.62921 12.07418 12.80497 13.20068 Alpha virt. eigenvalues -- 13.47431 13.55004 13.88327 14.35157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105478 0.309744 -0.063080 -0.063080 0.309744 -0.029913 2 C 0.309744 5.233233 0.409194 -0.086889 -0.120683 0.006561 3 C -0.063080 0.409194 5.197481 0.445494 -0.086889 0.005568 4 C -0.063080 -0.086889 0.445494 5.197481 0.409194 -0.037296 5 C 0.309744 -0.120683 -0.086889 0.409194 5.233233 0.399579 6 H -0.029913 0.006561 0.005568 -0.037296 0.399579 0.484991 7 H 0.006075 0.007404 -0.039464 0.404265 -0.041718 -0.002218 8 H 0.006075 -0.041718 0.404265 -0.039464 0.007404 -0.000195 9 H -0.029913 0.399579 -0.037296 0.005568 0.006561 -0.000126 10 H 0.382316 -0.026507 -0.003060 -0.003060 -0.026507 -0.000658 11 H 0.437033 -0.042368 0.007203 0.007203 -0.042368 -0.002097 12 C -0.045325 0.099175 0.028870 -0.068077 -0.025809 0.003185 13 C -0.045325 -0.025809 -0.068077 0.028870 0.099175 -0.014995 14 C 0.003188 0.004645 0.007327 -0.014814 -0.013896 0.000435 15 O -0.000273 -0.001831 0.004132 0.004132 -0.001831 0.000251 16 C 0.003188 -0.013896 -0.014814 0.007327 0.004645 -0.000246 17 O 0.000614 -0.001574 -0.003690 0.000237 -0.000247 0.000001 18 O 0.000614 -0.000247 0.000237 -0.003690 -0.001574 0.001870 19 H -0.005076 0.002313 0.000873 -0.000196 -0.011563 -0.000167 20 H -0.005076 -0.011563 -0.000196 0.000873 0.002313 -0.000162 7 8 9 10 11 12 1 C 0.006075 0.006075 -0.029913 0.382316 0.437033 -0.045325 2 C 0.007404 -0.041718 0.399579 -0.026507 -0.042368 0.099175 3 C -0.039464 0.404265 -0.037296 -0.003060 0.007203 0.028870 4 C 0.404265 -0.039464 0.005568 -0.003060 0.007203 -0.068077 5 C -0.041718 0.007404 0.006561 -0.026507 -0.042368 -0.025809 6 H -0.002218 -0.000195 -0.000126 -0.000658 -0.002097 0.003185 7 H 0.480816 -0.001899 -0.000195 -0.000543 -0.000067 -0.001301 8 H -0.001899 0.480816 -0.002218 -0.000543 -0.000067 -0.000129 9 H -0.000195 -0.002218 0.484991 -0.000658 -0.002097 -0.014995 10 H -0.000543 -0.000543 -0.000658 0.509598 -0.022156 0.005883 11 H -0.000067 -0.000067 -0.002097 -0.022156 0.515688 -0.007256 12 C -0.001301 -0.000129 -0.014995 0.005883 -0.007256 5.924043 13 C -0.000129 -0.001301 0.003185 0.005883 -0.007256 0.044634 14 C 0.002902 -0.000083 -0.000246 -0.000196 0.000601 -0.029479 15 O -0.001307 -0.001307 0.000251 -0.000005 -0.000101 -0.123541 16 C -0.000083 0.002902 0.000435 -0.000196 0.000601 0.234069 17 O 0.000011 0.001624 0.001870 -0.000011 -0.000017 -0.099361 18 O 0.001624 0.000011 0.000001 -0.000011 -0.000017 0.008655 19 H -0.000105 0.000016 -0.000162 0.000199 -0.000151 -0.021305 20 H 0.000016 -0.000105 -0.000167 0.000199 -0.000151 0.356664 13 14 15 16 17 18 1 C -0.045325 0.003188 -0.000273 0.003188 0.000614 0.000614 2 C -0.025809 0.004645 -0.001831 -0.013896 -0.001574 -0.000247 3 C -0.068077 0.007327 0.004132 -0.014814 -0.003690 0.000237 4 C 0.028870 -0.014814 0.004132 0.007327 0.000237 -0.003690 5 C 0.099175 -0.013896 -0.001831 0.004645 -0.000247 -0.001574 6 H -0.014995 0.000435 0.000251 -0.000246 0.000001 0.001870 7 H -0.000129 0.002902 -0.001307 -0.000083 0.000011 0.001624 8 H -0.001301 -0.000083 -0.001307 0.002902 0.001624 0.000011 9 H 0.003185 -0.000246 0.000251 0.000435 0.001870 0.000001 10 H 0.005883 -0.000196 -0.000005 -0.000196 -0.000011 -0.000011 11 H -0.007256 0.000601 -0.000101 0.000601 -0.000017 -0.000017 12 C 0.044634 -0.029479 -0.123541 0.234069 -0.099361 0.008655 13 C 5.924043 0.234069 -0.123541 -0.029479 0.008655 -0.099361 14 C 0.234069 4.342641 0.364638 -0.034120 0.001439 0.792747 15 O -0.123541 0.364638 7.873143 0.364638 -0.088480 -0.088480 16 C -0.029479 -0.034120 0.364638 4.342641 0.792747 0.001439 17 O 0.008655 0.001439 -0.088480 0.792747 7.697236 -0.000075 18 O -0.099361 0.792747 -0.088480 0.001439 -0.000075 7.697236 19 H 0.356664 -0.010803 0.002951 0.003538 -0.000068 -0.000220 20 H -0.021305 0.003538 0.002951 -0.010803 -0.000220 -0.000068 19 20 1 C -0.005076 -0.005076 2 C 0.002313 -0.011563 3 C 0.000873 -0.000196 4 C -0.000196 0.000873 5 C -0.011563 0.002313 6 H -0.000167 -0.000162 7 H -0.000105 0.000016 8 H 0.000016 -0.000105 9 H -0.000162 -0.000167 10 H 0.000199 0.000199 11 H -0.000151 -0.000151 12 C -0.021305 0.356664 13 C 0.356664 -0.021305 14 C -0.010803 0.003538 15 O 0.002951 0.002951 16 C 0.003538 -0.010803 17 O -0.000068 -0.000220 18 O -0.000220 -0.000068 19 H 0.467758 -0.002370 20 H -0.002370 0.467758 Mulliken charges: 1 1 C -0.277008 2 C -0.098761 3 C -0.194078 4 C -0.194078 5 C -0.098761 6 H 0.185632 7 H 0.185918 8 H 0.185918 9 H 0.185632 10 H 0.180034 11 H 0.157840 12 C -0.268597 13 C -0.268597 14 C 0.345467 15 O -0.186390 16 C 0.345467 17 O -0.310691 18 O -0.310691 19 H 0.217873 20 H 0.217873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060865 2 C 0.086870 3 C -0.008160 4 C -0.008160 5 C 0.086870 12 C -0.050724 13 C -0.050724 14 C 0.345467 15 O -0.186390 16 C 0.345467 17 O -0.310691 18 O -0.310691 Electronic spatial extent (au): = 1532.3732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2204 Y= -5.4632 Z= 0.0000 Tot= 5.8971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3952 YY= -73.2825 ZZ= -77.4040 XY= -0.9309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9653 YY= -1.9219 ZZ= -6.0434 XY= -0.9309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2747 YYY= -2.0542 ZZZ= 0.0000 XYY= -11.1570 XXY= 2.9721 XXZ= 0.0000 XZZ= -3.9145 YZZ= -25.3736 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.5386 YYYY= -942.4310 ZZZZ= -751.4368 XXXY= 12.4282 XXXZ= 0.0000 YYYX= 11.6406 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -223.7800 XXZZ= -157.2860 YYZZ= -307.0056 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2226 N-N= 7.153210508126D+02 E-N=-2.768600375867D+03 KE= 5.701994484983D+02 Symmetry A' KE= 3.410855841040D+02 Symmetry A" KE= 2.291138643943D+02 B after Tr= -0.003417 -0.000561 -0.002768 Rot= 0.999999 -0.000648 -0.000284 0.000858 Ang= -0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,5,A5,6,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,3,A7,4,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 C,2,B11,3,A10,4,D9,0 C,12,B12,2,A11,3,D10,0 C,13,B13,12,A12,2,D11,0 O,14,B14,13,A13,12,D12,0 C,12,B15,13,A14,14,D13,0 O,16,B16,12,A15,13,D14,0 O,14,B17,13,A16,12,D15,0 H,13,B18,12,A17,16,D16,0 H,12,B19,13,A18,14,D17,0 Variables: B1=1.50255219 B2=1.39298323 B3=1.39496867 B4=1.39298323 B5=1.0800629 B6=1.07957747 B7=1.07957747 B8=1.0800629 B9=1.09669478 B10=1.08602769 B11=2.19306416 B12=1.3846137 B13=1.47689989 B14=1.38500677 B15=1.47689989 B16=1.18839028 B17=1.18839028 B18=1.07685287 B19=1.07685287 A1=107.02097897 A2=108.93127105 A3=108.93127105 A4=124.20237479 A5=125.09234323 A6=125.09234323 A7=124.20237479 A8=107.72821122 A9=116.22296169 A10=99.83930308 A11=102.03057217 A12=107.30778356 A13=107.55961448 A14=107.30778356 A15=130.59026268 A16=130.59026268 A17=127.41052387 A18=127.41052387 D1=18.05388724 D2=0. D3=-174.26708916 D4=13.62830264 D5=-169.84150456 D6=174.26708916 D7=85.24015082 D8=-152.88019699 D9=-73.55297219 D10=68.06012771 D11=-103.69335543 D12=4.93598839 D13=0. D14=176.0176554 D15=-176.0176554 D16=-153.5988808 D17=153.5988808 1\1\GINC-COMPUTE-0-14\FTS\RM062X\CC-pVTZ\C9H8O3\ZDANOVSKAIA\28-May-201 6\0\\#N M062X/cc-pVTZ OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\8. Endo TState (C9H8O3)\\0,1\C,-0.0014130628,-0.0021059077,-0.0 017626854\C,0.0007343678,0.0305145727,1.5004338351\C,1.3323705397,-0.0 099579785,1.9072622499\C,2.1454152097,0.3458051036,0.8310055018\C,1.34 05863962,0.6167921843,-0.2731769395\H,1.7185081365,0.8296002879,-1.262 3299831\H,3.2098464505,0.5190388975,0.8806411499\H,1.66675982,-0.15616 78605,2.9232809461\H,-0.8309718517,-0.2859729296,2.1125092387\H,0.0462 046353,-1.0526182493,-0.3130436075\H,-0.8522084911,0.4632949536,-0.490 6443992\C,-0.2952267565,2.2012833085,1.4019425631\C,0.5117826123,2.554 4055304,0.3336749624\C,1.734014696,3.1686435547,0.8905355073\O,1.66557 20869,3.059361847,2.2695267625\C,0.414822923,2.5914062289,2.6367975518 \O,0.0747191649,2.5374038432,3.7742001307\O,2.6639632087,3.6703765758, 0.3467237848\H,0.2019968524,2.7902923839,-0.6703182067\H,-1.3676148786 ,2.1034790663,1.407433828\\Version=EM64L-G09RevD.01\State=1-A'\HF=-573 .3633903\RMSD=6.502e-09\RMSF=2.986e-05\Dipole=-1.0743738,-1.568326,-1. 3300418\Quadrupole=1.957269,-0.059328,-1.897941,-3.1444635,3.8334422,- 0.9098301\PG=CS [SG(C1H2O1),X(C8H6O2)]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 4 hours 6 minutes 12.7 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Sat May 28 09:39:49 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ 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=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.chk" ----------------------- 8. Endo TState (C9H8O3) ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0051071924,0.0012025939,-0.0034602132 C,0,-0.0029597619,0.0338230744,1.4987363074 C,0,1.32867641,-0.0066494769,1.9055647221 C,0,2.14172108,0.3491136052,0.8293079741 C,0,1.3368922665,0.6201006859,-0.2748744673 H,0,1.7148140069,0.8329087895,-1.2640275109 H,0,3.2061523208,0.5223473991,0.8789436222 H,0,1.6630656903,-0.1528593589,2.9215834184 H,0,-0.8346659814,-0.282664428,2.110811711 H,0,0.0425105056,-1.0493097477,-0.3147411352 H,0,-0.8559026208,0.4666034552,-0.4923419269 C,0,-0.2989208862,2.2045918101,1.4002450354 C,0,0.5080884826,2.557714032,0.3319774347 C,0,1.7303205663,3.1719520563,0.8888379796 O,0,1.6618779572,3.0626703486,2.2678292348 C,0,0.4111287933,2.5947147305,2.6351000241 O,0,0.0710250352,2.5407123448,3.772502603 O,0,2.660269079,3.6736850774,0.345026257 H,0,0.1983027227,2.7936008855,-0.6720157344 H,0,-1.3713090083,2.1067875679,1.4057363003 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5026 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.086 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.1931 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.395 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0796 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.393 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0796 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.1931 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3846 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.4769 calculate D2E/DX2 analytically ! ! R16 R(12,20) 1.0769 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4769 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0769 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.385 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.1884 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.385 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.1884 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 99.8096 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 107.7282 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 116.223 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 107.7282 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 116.223 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 108.4655 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.021 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 123.9941 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 88.6475 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 124.2024 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 99.8393 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.2148 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.9313 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 125.0923 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 125.4586 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.9313 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 125.4586 calculate D2E/DX2 analytically ! ! A18 A(5,4,7) 125.0923 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 107.021 calculate D2E/DX2 analytically ! ! A20 A(1,5,6) 123.9941 calculate D2E/DX2 analytically ! ! A21 A(1,5,13) 88.6475 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 124.2024 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 99.8393 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 102.2148 calculate D2E/DX2 analytically ! ! A25 A(2,12,13) 102.0306 calculate D2E/DX2 analytically ! ! A26 A(2,12,16) 99.1508 calculate D2E/DX2 analytically ! ! A27 A(2,12,20) 92.537 calculate D2E/DX2 analytically ! ! A28 A(13,12,16) 107.3078 calculate D2E/DX2 analytically ! ! A29 A(13,12,20) 127.4105 calculate D2E/DX2 analytically ! ! A30 A(16,12,20) 119.9011 calculate D2E/DX2 analytically ! ! A31 A(5,13,12) 102.0306 calculate D2E/DX2 analytically ! ! A32 A(5,13,14) 99.1508 calculate D2E/DX2 analytically ! ! A33 A(5,13,19) 92.537 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 107.3078 calculate D2E/DX2 analytically ! ! A35 A(12,13,19) 127.4105 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 119.9011 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 107.5596 calculate D2E/DX2 analytically ! ! A38 A(13,14,18) 130.5903 calculate D2E/DX2 analytically ! ! A39 A(15,14,18) 121.8434 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 109.5914 calculate D2E/DX2 analytically ! ! A41 A(12,16,15) 107.5596 calculate D2E/DX2 analytically ! ! A42 A(12,16,17) 130.5903 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.8434 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -27.075 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 176.6498 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 72.8021 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 85.2402 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,9) -71.0351 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,12) -174.8827 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -152.8802 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,9) 50.8445 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,12) -53.0031 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 27.075 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -176.6498 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,13) -72.8021 calculate D2E/DX2 analytically ! ! D13 D(10,1,5,4) -85.2402 calculate D2E/DX2 analytically ! ! D14 D(10,1,5,6) 71.0351 calculate D2E/DX2 analytically ! ! D15 D(10,1,5,13) 174.8827 calculate D2E/DX2 analytically ! ! D16 D(11,1,5,4) 152.8802 calculate D2E/DX2 analytically ! ! D17 D(11,1,5,6) -50.8445 calculate D2E/DX2 analytically ! ! D18 D(11,1,5,13) 53.0031 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 18.0539 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -169.8415 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,4) 174.2671 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,8) -13.6283 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,4) -73.553 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,8) 98.5516 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,13) -38.9823 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,16) -149.0076 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,20) 90.1576 calculate D2E/DX2 analytically ! ! D28 D(3,2,12,13) 68.0601 calculate D2E/DX2 analytically ! ! D29 D(3,2,12,16) -41.9652 calculate D2E/DX2 analytically ! ! D30 D(3,2,12,20) -162.7999 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,13) -163.531 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,16) 86.4437 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,20) -34.391 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,7) 172.0686 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,5) -172.0686 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -18.0539 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) -174.2671 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 73.553 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,1) 169.8415 calculate D2E/DX2 analytically ! ! D42 D(7,4,5,6) 13.6283 calculate D2E/DX2 analytically ! ! D43 D(7,4,5,13) -98.5516 calculate D2E/DX2 analytically ! ! D44 D(1,5,13,12) 38.9823 calculate D2E/DX2 analytically ! ! D45 D(1,5,13,14) 149.0076 calculate D2E/DX2 analytically ! ! D46 D(1,5,13,19) -90.1576 calculate D2E/DX2 analytically ! ! D47 D(4,5,13,12) -68.0601 calculate D2E/DX2 analytically ! ! D48 D(4,5,13,14) 41.9652 calculate D2E/DX2 analytically ! ! D49 D(4,5,13,19) 162.7999 calculate D2E/DX2 analytically ! ! D50 D(6,5,13,12) 163.531 calculate D2E/DX2 analytically ! ! D51 D(6,5,13,14) -86.4437 calculate D2E/DX2 analytically ! ! D52 D(6,5,13,19) 34.391 calculate D2E/DX2 analytically ! ! D53 D(2,12,13,5) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,12,13,14) -103.6934 calculate D2E/DX2 analytically ! ! D55 D(2,12,13,19) 102.7078 calculate D2E/DX2 analytically ! ! D56 D(16,12,13,5) 103.6934 calculate D2E/DX2 analytically ! ! D57 D(16,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D58 D(16,12,13,19) -153.5989 calculate D2E/DX2 analytically ! ! D59 D(20,12,13,5) -102.7078 calculate D2E/DX2 analytically ! ! D60 D(20,12,13,14) 153.5989 calculate D2E/DX2 analytically ! ! D61 D(20,12,13,19) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,12,16,15) 100.8074 calculate D2E/DX2 analytically ! ! D63 D(2,12,16,17) -78.239 calculate D2E/DX2 analytically ! ! D64 D(13,12,16,15) -4.936 calculate D2E/DX2 analytically ! ! D65 D(13,12,16,17) 176.0177 calculate D2E/DX2 analytically ! ! D66 D(20,12,16,15) -160.893 calculate D2E/DX2 analytically ! ! D67 D(20,12,16,17) 20.0607 calculate D2E/DX2 analytically ! ! D68 D(5,13,14,15) -100.8074 calculate D2E/DX2 analytically ! ! D69 D(5,13,14,18) 78.239 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,15) 4.936 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,18) -176.0177 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,15) 160.893 calculate D2E/DX2 analytically ! ! D73 D(19,13,14,18) -20.0607 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -8.1922 calculate D2E/DX2 analytically ! ! D75 D(18,14,15,16) 172.6603 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,12) 8.1922 calculate D2E/DX2 analytically ! ! D77 D(14,15,16,17) -172.6603 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 -0.005107 0.001203 -0.003460 2 6 0 -0.002960 0.033823 1.498736 3 6 0 1.328676 -0.006649 1.905565 4 6 0 2.141721 0.349114 0.829308 5 6 0 1.336892 0.620101 -0.274874 6 1 0 1.714814 0.832909 -1.264028 7 1 0 3.206152 0.522347 0.878944 8 1 0 1.663066 -0.152859 2.921583 9 1 0 -0.834666 -0.282664 2.110812 10 1 0 0.042511 -1.049310 -0.314741 11 1 0 -0.855903 0.466603 -0.492342 12 6 0 -0.298921 2.204592 1.400245 13 6 0 0.508088 2.557714 0.331977 14 6 0 1.730321 3.171952 0.888838 15 8 0 1.661878 3.062670 2.267829 16 6 0 0.411129 2.594715 2.635100 17 8 0 0.071025 2.540712 3.772503 18 8 0 2.660269 3.673685 0.345026 19 1 0 0.198303 2.793601 -0.672016 20 1 0 -1.371309 2.106788 1.405736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502552 0.000000 3 C 2.328823 1.392983 0.000000 4 C 2.328823 2.268744 1.394969 0.000000 5 C 1.502552 2.298830 2.268744 1.392983 0.000000 6 H 2.288863 3.349948 3.301556 2.190516 1.080063 7 H 3.370818 3.304724 2.204247 1.079577 2.198860 8 H 3.370818 2.198860 1.079577 2.204247 3.304724 9 H 2.288863 1.080063 2.190516 3.301556 3.349948 10 H 1.096695 2.112805 2.769679 2.769679 2.112805 11 H 1.086028 2.208892 3.278157 3.278157 2.208892 12 C 2.629000 2.193064 2.791775 3.118574 2.827105 13 C 2.629000 2.827105 3.118574 2.791775 2.193064 14 C 3.723111 3.636494 3.361333 2.853281 2.832130 15 O 4.160550 3.540777 3.108534 3.108534 3.540777 16 C 3.723111 2.832130 2.853281 3.361333 3.636494 17 O 4.551132 3.385259 3.399441 4.213464 4.655366 18 O 4.551132 4.655366 4.213464 3.399441 3.385259 19 H 2.878512 3.516965 3.970273 3.465020 2.485601 20 H 2.878512 2.485601 3.465020 3.970273 3.516965 6 7 8 9 10 6 H 0.000000 7 H 2.629233 0.000000 8 H 4.300437 2.647527 0.000000 9 H 4.374230 4.300437 2.629233 0.000000 10 H 2.690816 3.728756 3.728756 2.690816 0.000000 11 H 2.708923 4.287636 4.287636 2.708923 1.771068 12 C 3.610400 3.922657 3.423659 2.641661 3.693999 13 C 2.641661 3.423659 3.922657 3.610400 3.693999 14 C 3.179024 3.032916 3.897557 4.472891 4.702803 15 O 4.177158 3.281315 3.281315 4.177158 5.118633 16 C 4.472891 3.897557 3.032916 3.179024 4.702803 17 O 5.566441 4.719693 3.242528 3.398963 5.440095 18 O 3.398963 3.242528 4.719693 5.566441 5.440095 19 H 2.548450 4.075687 4.872485 4.274876 3.862626 20 H 4.274876 4.872485 4.075687 2.548450 3.862626 11 12 13 14 15 11 H 0.000000 12 C 2.629205 0.000000 13 C 2.629205 1.384614 0.000000 14 C 3.989376 2.305460 1.476900 0.000000 15 O 4.549432 2.309488 2.309488 1.385007 0.000000 16 C 3.989376 1.476900 2.305460 2.263383 1.385007 17 O 4.832186 2.424344 3.468217 3.386332 2.251065 18 O 4.832186 3.468217 2.424344 1.188390 2.251065 19 H 2.560966 2.210979 1.076853 2.219570 3.295017 20 H 2.560966 1.076853 2.210979 3.319919 3.295017 16 17 18 19 20 16 C 0.000000 17 O 1.188390 0.000000 18 O 3.386332 4.442455 0.000000 19 H 3.319919 4.453526 2.805388 0.000000 20 H 2.219570 2.805388 4.453526 2.693037 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 -0.701477 -2.253262 0.000000 2 6 0 -0.004187 -1.582223 1.149415 3 6 0 1.259142 -1.207842 0.697484 4 6 0 1.259142 -1.207842 -0.697484 5 6 0 -0.004187 -1.582223 -1.149415 6 1 0 -0.252973 -1.749015 -2.187115 7 1 0 2.059711 -0.844041 -1.323763 8 1 0 2.059711 -0.844041 1.323763 9 1 0 -0.252973 -1.749015 2.187115 10 1 0 -0.404975 -3.309115 0.000000 11 1 0 -1.786227 -2.200592 0.000000 12 6 0 -1.123202 0.247637 0.692307 13 6 0 -1.123202 0.247637 -0.692307 14 6 0 -0.128609 1.247117 -1.131691 15 8 0 0.509398 1.727185 0.000000 16 6 0 -0.128609 1.247117 1.131691 17 8 0 0.158756 1.624746 2.221227 18 8 0 0.158756 1.624746 -2.221227 19 1 0 -1.933208 -0.027154 -1.346518 20 1 0 -1.933208 -0.027154 1.346518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4061859 1.1256696 0.8283108 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.3210508126 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. NBasis= 472 RedAO= T EigKep= 3.71D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567529/Gau-21145.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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (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(RM062X) = -573.363390275 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.20488126D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 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. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 4.73D-14 2.56D-09 XBig12= 8.56D+01 5.04D+00. AX will form 20 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 1 Test12= 4.73D-14 2.56D-09 XBig12= 1.63D+01 5.53D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 2 Test12= 4.73D-14 2.56D-09 XBig12= 7.62D-01 2.23D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 3 Test12= 4.73D-14 2.56D-09 XBig12= 1.64D-02 2.13D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 4 Test12= 4.73D-14 2.56D-09 XBig12= 2.26D-04 1.67D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 5 Test12= 4.73D-14 2.56D-09 XBig12= 2.76D-06 2.05D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 6 Test12= 4.73D-14 2.56D-09 XBig12= 2.07D-08 1.39D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 24 vectors produced by pass 7 Test12= 4.73D-14 2.56D-09 XBig12= 1.24D-10 1.13D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 4.73D-14 2.56D-09 XBig12= 7.46D-13 1.09D-07. 3 vectors produced by pass 9 Test12= 4.73D-14 2.56D-09 XBig12= 4.89D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 304 with 39 vectors. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 104.96 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') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (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 -- -19.68728 -19.62736 -19.62736 -10.68620 -10.68617 Alpha occ. eigenvalues -- -10.59037 -10.59035 -10.58332 -10.58249 -10.57489 Alpha occ. eigenvalues -- -10.56759 -10.56680 -1.26698 -1.19677 -1.15403 Alpha occ. eigenvalues -- -1.01365 -0.92796 -0.83836 -0.83796 -0.78130 Alpha occ. eigenvalues -- -0.71446 -0.67308 -0.66889 -0.63817 -0.62729 Alpha occ. eigenvalues -- -0.59518 -0.58158 -0.55057 -0.54126 -0.52560 Alpha occ. eigenvalues -- -0.51066 -0.48946 -0.48227 -0.47975 -0.47145 Alpha occ. eigenvalues -- -0.46682 -0.44972 -0.41394 -0.39952 -0.38352 Alpha occ. eigenvalues -- -0.35813 -0.32893 -0.31877 Alpha virt. eigenvalues -- -0.03433 -0.01914 0.03884 0.05056 0.07917 Alpha virt. eigenvalues -- 0.08246 0.09318 0.10469 0.11273 0.11276 Alpha virt. eigenvalues -- 0.13356 0.13888 0.16158 0.17611 0.19379 Alpha virt. eigenvalues -- 0.19380 0.20424 0.22583 0.23471 0.24039 Alpha virt. eigenvalues -- 0.25850 0.27680 0.27864 0.28975 0.29734 Alpha virt. eigenvalues -- 0.32095 0.33412 0.34320 0.35090 0.35539 Alpha virt. eigenvalues -- 0.36940 0.38036 0.38712 0.40775 0.41683 Alpha virt. eigenvalues -- 0.41891 0.42140 0.42998 0.43864 0.44837 Alpha virt. eigenvalues -- 0.44887 0.46000 0.46367 0.47003 0.48022 Alpha virt. eigenvalues -- 0.48091 0.49841 0.49875 0.50918 0.51677 Alpha virt. eigenvalues -- 0.53220 0.53479 0.54824 0.55774 0.58897 Alpha virt. eigenvalues -- 0.58956 0.59316 0.60229 0.62053 0.62057 Alpha virt. eigenvalues -- 0.65427 0.65604 0.67370 0.67838 0.69206 Alpha virt. eigenvalues -- 0.70665 0.72248 0.72858 0.73499 0.77213 Alpha virt. eigenvalues -- 0.79114 0.80199 0.81327 0.82120 0.84074 Alpha virt. eigenvalues -- 0.85519 0.88357 0.88455 0.89112 0.89460 Alpha virt. eigenvalues -- 0.90568 0.92854 0.94373 0.94804 0.97868 Alpha virt. eigenvalues -- 0.98047 1.00793 1.01459 1.01976 1.03214 Alpha virt. eigenvalues -- 1.03774 1.04135 1.05623 1.06685 1.07081 Alpha virt. eigenvalues -- 1.07990 1.09855 1.11301 1.12116 1.14291 Alpha virt. eigenvalues -- 1.15113 1.15293 1.16314 1.17304 1.18239 Alpha virt. eigenvalues -- 1.19262 1.20180 1.22554 1.22833 1.24897 Alpha virt. eigenvalues -- 1.25115 1.25475 1.26667 1.26687 1.28083 Alpha virt. eigenvalues -- 1.30222 1.32046 1.32350 1.35302 1.35945 Alpha virt. eigenvalues -- 1.36790 1.37507 1.38011 1.40041 1.40273 Alpha virt. eigenvalues -- 1.41788 1.42502 1.43696 1.44611 1.45406 Alpha virt. eigenvalues -- 1.48640 1.50093 1.52286 1.56076 1.57439 Alpha virt. eigenvalues -- 1.59654 1.61517 1.61528 1.64590 1.65166 Alpha virt. eigenvalues -- 1.68910 1.69889 1.71541 1.73557 1.76927 Alpha virt. eigenvalues -- 1.77044 1.77242 1.79488 1.79730 1.84393 Alpha virt. eigenvalues -- 1.86666 1.89689 1.92863 1.95699 2.03032 Alpha virt. eigenvalues -- 2.04602 2.07020 2.07523 2.10707 2.11733 Alpha virt. eigenvalues -- 2.14969 2.18650 2.19633 2.20504 2.20996 Alpha virt. eigenvalues -- 2.24702 2.24965 2.27636 2.28357 2.31752 Alpha virt. eigenvalues -- 2.33501 2.36922 2.37420 2.38477 2.39612 Alpha virt. eigenvalues -- 2.40909 2.43068 2.44429 2.44736 2.48088 Alpha virt. eigenvalues -- 2.50409 2.51667 2.52203 2.53269 2.53568 Alpha virt. eigenvalues -- 2.55711 2.57053 2.59930 2.60144 2.61878 Alpha virt. eigenvalues -- 2.61937 2.64953 2.65728 2.67014 2.68192 Alpha virt. eigenvalues -- 2.68552 2.71744 2.73139 2.75908 2.77277 Alpha virt. eigenvalues -- 2.77576 2.79381 2.79385 2.80702 2.82700 Alpha virt. eigenvalues -- 2.83512 2.84683 2.86191 2.87906 2.89525 Alpha virt. eigenvalues -- 2.89761 2.90179 2.91715 2.93685 2.93855 Alpha virt. eigenvalues -- 2.94726 2.96259 2.98365 2.99883 3.00431 Alpha virt. eigenvalues -- 3.01467 3.03087 3.04723 3.04919 3.05816 Alpha virt. eigenvalues -- 3.07337 3.07732 3.08715 3.10062 3.11746 Alpha virt. eigenvalues -- 3.11767 3.13189 3.13613 3.16274 3.16908 Alpha virt. eigenvalues -- 3.18115 3.18450 3.20584 3.21031 3.23512 Alpha virt. eigenvalues -- 3.23562 3.24144 3.25016 3.25716 3.27316 Alpha virt. eigenvalues -- 3.29717 3.30521 3.31638 3.32366 3.32836 Alpha virt. eigenvalues -- 3.35334 3.35504 3.36487 3.37140 3.38791 Alpha virt. eigenvalues -- 3.39209 3.40909 3.41361 3.42467 3.43172 Alpha virt. eigenvalues -- 3.46766 3.47204 3.48248 3.50031 3.50178 Alpha virt. eigenvalues -- 3.53768 3.57116 3.57502 3.58620 3.58715 Alpha virt. eigenvalues -- 3.60139 3.61612 3.64143 3.64816 3.65095 Alpha virt. eigenvalues -- 3.66495 3.67667 3.68671 3.70893 3.71711 Alpha virt. eigenvalues -- 3.73429 3.76719 3.77161 3.78298 3.80406 Alpha virt. eigenvalues -- 3.80409 3.82326 3.85749 3.86348 3.87704 Alpha virt. eigenvalues -- 3.87915 3.88744 3.90521 3.93122 3.93689 Alpha virt. eigenvalues -- 3.94454 3.96973 3.98967 3.99774 4.01319 Alpha virt. eigenvalues -- 4.01866 4.02129 4.02381 4.06176 4.08687 Alpha virt. eigenvalues -- 4.09378 4.11904 4.12146 4.12483 4.14663 Alpha virt. eigenvalues -- 4.15913 4.17139 4.20146 4.20221 4.21655 Alpha virt. eigenvalues -- 4.22741 4.24533 4.24677 4.26313 4.26338 Alpha virt. eigenvalues -- 4.27292 4.29329 4.30234 4.31490 4.31559 Alpha virt. eigenvalues -- 4.33326 4.34373 4.37237 4.37627 4.39828 Alpha virt. eigenvalues -- 4.45827 4.46101 4.47254 4.51399 4.52390 Alpha virt. eigenvalues -- 4.52539 4.56283 4.56780 4.60207 4.61510 Alpha virt. eigenvalues -- 4.65654 4.66588 4.67014 4.72475 4.72970 Alpha virt. eigenvalues -- 4.79056 4.79074 4.82407 4.85196 4.88580 Alpha virt. eigenvalues -- 4.91726 4.94594 4.94665 5.00583 5.01059 Alpha virt. eigenvalues -- 5.02175 5.05941 5.08452 5.11343 5.11960 Alpha virt. eigenvalues -- 5.14200 5.14672 5.14841 5.17822 5.18493 Alpha virt. eigenvalues -- 5.20619 5.21031 5.22403 5.28374 5.29236 Alpha virt. eigenvalues -- 5.34192 5.34851 5.35603 5.42306 5.42694 Alpha virt. eigenvalues -- 5.44799 5.48428 5.54758 5.55883 5.62903 Alpha virt. eigenvalues -- 5.63522 5.65057 5.70728 5.71907 5.74205 Alpha virt. eigenvalues -- 5.76226 5.79830 5.84065 5.88547 5.93515 Alpha virt. eigenvalues -- 5.98311 6.02375 6.07356 6.09673 6.25306 Alpha virt. eigenvalues -- 6.25749 6.27697 6.28591 6.33714 6.38053 Alpha virt. eigenvalues -- 6.38528 6.43284 6.44310 6.59196 6.69377 Alpha virt. eigenvalues -- 6.71698 6.76589 6.83095 6.83123 6.88897 Alpha virt. eigenvalues -- 6.96208 7.03949 7.04616 7.11836 7.21746 Alpha virt. eigenvalues -- 7.31162 7.36895 9.18930 10.38936 10.54142 Alpha virt. eigenvalues -- 11.42309 11.62921 12.07418 12.80497 13.20068 Alpha virt. eigenvalues -- 13.47431 13.55004 13.88327 14.35157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105479 0.309744 -0.063080 -0.063080 0.309744 -0.029913 2 C 0.309744 5.233234 0.409194 -0.086889 -0.120683 0.006561 3 C -0.063080 0.409194 5.197479 0.445494 -0.086889 0.005568 4 C -0.063080 -0.086889 0.445494 5.197479 0.409194 -0.037296 5 C 0.309744 -0.120683 -0.086889 0.409194 5.233234 0.399579 6 H -0.029913 0.006561 0.005568 -0.037296 0.399579 0.484991 7 H 0.006075 0.007404 -0.039464 0.404265 -0.041718 -0.002218 8 H 0.006075 -0.041718 0.404265 -0.039464 0.007404 -0.000195 9 H -0.029913 0.399579 -0.037296 0.005568 0.006561 -0.000126 10 H 0.382315 -0.026507 -0.003060 -0.003060 -0.026507 -0.000658 11 H 0.437033 -0.042368 0.007203 0.007203 -0.042368 -0.002097 12 C -0.045325 0.099175 0.028870 -0.068077 -0.025809 0.003185 13 C -0.045325 -0.025809 -0.068077 0.028870 0.099175 -0.014995 14 C 0.003188 0.004645 0.007327 -0.014814 -0.013896 0.000435 15 O -0.000273 -0.001831 0.004132 0.004132 -0.001831 0.000251 16 C 0.003188 -0.013896 -0.014814 0.007327 0.004645 -0.000246 17 O 0.000614 -0.001574 -0.003690 0.000237 -0.000247 0.000001 18 O 0.000614 -0.000247 0.000237 -0.003690 -0.001574 0.001870 19 H -0.005076 0.002313 0.000873 -0.000196 -0.011563 -0.000167 20 H -0.005076 -0.011563 -0.000196 0.000873 0.002313 -0.000162 7 8 9 10 11 12 1 C 0.006075 0.006075 -0.029913 0.382315 0.437033 -0.045325 2 C 0.007404 -0.041718 0.399579 -0.026507 -0.042368 0.099175 3 C -0.039464 0.404265 -0.037296 -0.003060 0.007203 0.028870 4 C 0.404265 -0.039464 0.005568 -0.003060 0.007203 -0.068077 5 C -0.041718 0.007404 0.006561 -0.026507 -0.042368 -0.025809 6 H -0.002218 -0.000195 -0.000126 -0.000658 -0.002097 0.003185 7 H 0.480816 -0.001899 -0.000195 -0.000543 -0.000067 -0.001301 8 H -0.001899 0.480816 -0.002218 -0.000543 -0.000067 -0.000129 9 H -0.000195 -0.002218 0.484991 -0.000658 -0.002097 -0.014995 10 H -0.000543 -0.000543 -0.000658 0.509598 -0.022156 0.005883 11 H -0.000067 -0.000067 -0.002097 -0.022156 0.515688 -0.007256 12 C -0.001301 -0.000129 -0.014995 0.005883 -0.007256 5.924044 13 C -0.000129 -0.001301 0.003185 0.005883 -0.007256 0.044634 14 C 0.002902 -0.000083 -0.000246 -0.000196 0.000601 -0.029479 15 O -0.001307 -0.001307 0.000251 -0.000005 -0.000101 -0.123541 16 C -0.000083 0.002902 0.000435 -0.000196 0.000601 0.234069 17 O 0.000011 0.001624 0.001870 -0.000011 -0.000017 -0.099361 18 O 0.001624 0.000011 0.000001 -0.000011 -0.000017 0.008655 19 H -0.000105 0.000016 -0.000162 0.000199 -0.000151 -0.021305 20 H 0.000016 -0.000105 -0.000167 0.000199 -0.000151 0.356664 13 14 15 16 17 18 1 C -0.045325 0.003188 -0.000273 0.003188 0.000614 0.000614 2 C -0.025809 0.004645 -0.001831 -0.013896 -0.001574 -0.000247 3 C -0.068077 0.007327 0.004132 -0.014814 -0.003690 0.000237 4 C 0.028870 -0.014814 0.004132 0.007327 0.000237 -0.003690 5 C 0.099175 -0.013896 -0.001831 0.004645 -0.000247 -0.001574 6 H -0.014995 0.000435 0.000251 -0.000246 0.000001 0.001870 7 H -0.000129 0.002902 -0.001307 -0.000083 0.000011 0.001624 8 H -0.001301 -0.000083 -0.001307 0.002902 0.001624 0.000011 9 H 0.003185 -0.000246 0.000251 0.000435 0.001870 0.000001 10 H 0.005883 -0.000196 -0.000005 -0.000196 -0.000011 -0.000011 11 H -0.007256 0.000601 -0.000101 0.000601 -0.000017 -0.000017 12 C 0.044634 -0.029479 -0.123541 0.234069 -0.099361 0.008655 13 C 5.924044 0.234069 -0.123541 -0.029479 0.008655 -0.099361 14 C 0.234069 4.342641 0.364638 -0.034120 0.001439 0.792747 15 O -0.123541 0.364638 7.873142 0.364638 -0.088480 -0.088480 16 C -0.029479 -0.034120 0.364638 4.342641 0.792747 0.001439 17 O 0.008655 0.001439 -0.088480 0.792747 7.697236 -0.000075 18 O -0.099361 0.792747 -0.088480 0.001439 -0.000075 7.697236 19 H 0.356664 -0.010803 0.002951 0.003538 -0.000068 -0.000220 20 H -0.021305 0.003538 0.002951 -0.010803 -0.000220 -0.000068 19 20 1 C -0.005076 -0.005076 2 C 0.002313 -0.011563 3 C 0.000873 -0.000196 4 C -0.000196 0.000873 5 C -0.011563 0.002313 6 H -0.000167 -0.000162 7 H -0.000105 0.000016 8 H 0.000016 -0.000105 9 H -0.000162 -0.000167 10 H 0.000199 0.000199 11 H -0.000151 -0.000151 12 C -0.021305 0.356664 13 C 0.356664 -0.021305 14 C -0.010803 0.003538 15 O 0.002951 0.002951 16 C 0.003538 -0.010803 17 O -0.000068 -0.000220 18 O -0.000220 -0.000068 19 H 0.467758 -0.002370 20 H -0.002370 0.467758 Mulliken charges: 1 1 C -0.277008 2 C -0.098763 3 C -0.194076 4 C -0.194076 5 C -0.098763 6 H 0.185632 7 H 0.185917 8 H 0.185917 9 H 0.185632 10 H 0.180034 11 H 0.157840 12 C -0.268598 13 C -0.268598 14 C 0.345467 15 O -0.186389 16 C 0.345467 17 O -0.310691 18 O -0.310691 19 H 0.217873 20 H 0.217873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060865 2 C 0.086869 3 C -0.008159 4 C -0.008159 5 C 0.086869 12 C -0.050725 13 C -0.050725 14 C 0.345467 15 O -0.186389 16 C 0.345467 17 O -0.310691 18 O -0.310691 APT charges: 1 1 C -0.044773 2 C 0.063918 3 C -0.108533 4 C -0.108533 5 C 0.063918 6 H 0.043476 7 H 0.086213 8 H 0.086213 9 H 0.043476 10 H 0.030737 11 H 0.027906 12 C -0.152359 13 C -0.152359 14 C 1.155414 15 O -0.805574 16 C 1.155414 17 O -0.752063 18 O -0.752063 19 H 0.059786 20 H 0.059786 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013870 2 C 0.107394 3 C -0.022320 4 C -0.022320 5 C 0.107394 12 C -0.092573 13 C -0.092573 14 C 1.155414 15 O -0.805574 16 C 1.155414 17 O -0.752063 18 O -0.752063 Electronic spatial extent (au): = 1532.3732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2204 Y= -5.4632 Z= 0.0000 Tot= 5.8971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3952 YY= -73.2825 ZZ= -77.4039 XY= -0.9309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9653 YY= -1.9219 ZZ= -6.0434 XY= -0.9309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2747 YYY= -2.0543 ZZZ= 0.0000 XYY= -11.1570 XXY= 2.9721 XXZ= 0.0000 XZZ= -3.9145 YZZ= -25.3736 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.5385 YYYY= -942.4308 ZZZZ= -751.4368 XXXY= 12.4282 XXXZ= 0.0000 YYYX= 11.6405 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -223.7800 XXZZ= -157.2860 YYZZ= -307.0056 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2225 N-N= 7.153210508126D+02 E-N=-2.768600378218D+03 KE= 5.701994467677D+02 Symmetry A' KE= 3.410855829155D+02 Symmetry A" KE= 2.291138638522D+02 Exact polarizability: 92.439 -3.316 109.164 0.000 0.000 113.288 Approx polarizability: 135.738 -9.138 139.968 0.000 0.000 166.702 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -443.4445 -16.1514 0.0009 0.0009 0.0010 8.3274 Low frequencies --- 20.9448 85.3827 143.5519 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.9406201 15.7654977 19.7441857 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 -- -443.4445 85.1769 143.5285 Red. masses -- 9.3621 5.2044 5.2795 Frc consts -- 1.0847 0.0222 0.0641 IR Inten -- 0.8623 1.0183 0.2510 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.00 0.00 -0.11 0.00 0.00 -0.19 2 6 0.24 -0.34 0.05 -0.16 -0.06 0.02 -0.01 -0.20 -0.07 3 6 -0.03 -0.01 0.07 -0.10 -0.04 0.22 -0.01 -0.12 0.01 4 6 -0.03 -0.01 -0.07 0.10 0.04 0.22 0.01 0.12 0.01 5 6 0.24 -0.34 -0.05 0.16 0.06 0.02 0.01 0.20 -0.07 6 1 0.09 -0.14 -0.04 0.31 0.13 -0.02 0.04 0.37 -0.10 7 1 -0.05 0.10 -0.04 0.19 0.08 0.36 0.02 0.23 0.08 8 1 -0.05 0.10 0.04 -0.19 -0.08 0.36 -0.02 -0.23 0.08 9 1 0.09 -0.14 0.04 -0.31 -0.13 -0.02 -0.04 -0.37 -0.10 10 1 -0.22 -0.09 0.00 0.00 0.00 -0.12 0.00 0.00 -0.36 11 1 0.05 0.17 0.00 0.00 0.00 -0.26 0.00 0.00 -0.19 12 6 -0.26 0.35 -0.10 0.02 0.00 -0.01 0.04 0.01 0.13 13 6 -0.26 0.35 0.10 -0.02 0.00 -0.01 -0.04 -0.01 0.13 14 6 -0.02 0.05 0.01 -0.09 0.03 -0.05 -0.01 -0.08 0.04 15 8 0.05 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.01 16 6 -0.02 0.05 -0.01 0.09 -0.03 -0.05 0.01 0.08 0.04 17 8 0.01 -0.02 0.00 0.20 -0.10 -0.06 -0.03 0.25 -0.01 18 8 0.01 -0.02 0.00 -0.20 0.10 -0.06 0.03 -0.25 -0.01 19 1 0.06 -0.16 -0.08 -0.01 -0.06 0.01 -0.07 -0.01 0.18 20 1 0.06 -0.16 0.08 0.01 0.06 0.01 0.07 0.01 0.18 4 5 6 A' A' A" Frequencies -- 143.5848 194.9366 238.5602 Red. masses -- 7.9200 12.7683 5.3437 Frc consts -- 0.0962 0.2859 0.1792 IR Inten -- 5.8758 0.6832 2.6083 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 -0.05 -0.03 0.00 0.00 0.00 -0.12 2 6 -0.01 0.15 0.00 -0.01 -0.08 0.00 -0.18 0.25 -0.13 3 6 -0.05 0.28 0.00 0.01 -0.15 0.00 -0.09 0.12 -0.05 4 6 -0.05 0.28 0.00 0.01 -0.15 0.00 0.09 -0.12 -0.05 5 6 -0.01 0.15 0.00 -0.01 -0.08 0.00 0.18 -0.25 -0.13 6 1 0.00 0.14 0.00 -0.02 -0.07 0.00 0.20 -0.27 -0.14 7 1 -0.10 0.39 0.00 0.03 -0.22 -0.01 0.17 -0.23 -0.02 8 1 -0.10 0.39 0.00 0.03 -0.22 0.01 -0.17 0.23 -0.02 9 1 0.00 0.14 0.00 -0.02 -0.07 0.00 -0.20 0.27 -0.14 10 1 0.19 0.10 0.00 -0.12 -0.05 0.00 0.00 0.00 0.20 11 1 0.06 -0.06 0.00 -0.05 0.03 0.00 0.00 0.00 -0.31 12 6 -0.15 0.05 0.00 0.09 -0.02 0.00 0.10 -0.09 0.10 13 6 -0.15 0.05 0.00 0.09 -0.02 0.00 -0.10 0.09 0.10 14 6 -0.02 -0.10 -0.01 -0.04 0.12 -0.01 -0.06 -0.03 0.06 15 8 -0.05 -0.08 0.00 -0.44 0.61 0.00 0.00 0.00 0.05 16 6 -0.02 -0.10 0.01 -0.04 0.12 0.01 0.06 0.03 0.06 17 8 0.18 -0.30 0.03 0.20 -0.17 0.05 0.02 0.09 0.05 18 8 0.18 -0.30 -0.03 0.20 -0.17 -0.05 -0.02 -0.09 0.05 19 1 -0.14 0.05 -0.02 0.13 -0.11 -0.01 -0.10 0.01 0.13 20 1 -0.14 0.05 0.02 0.13 -0.11 0.01 0.10 -0.01 0.13 7 8 9 A' A' A" Frequencies -- 293.0579 414.9985 447.4224 Red. masses -- 3.6447 8.1489 5.8503 Frc consts -- 0.1844 0.8269 0.6900 IR Inten -- 2.3850 6.6371 2.2133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 0.00 -0.09 0.06 0.00 0.00 0.00 -0.07 2 6 0.07 0.13 0.00 0.01 -0.06 0.00 -0.01 -0.01 -0.06 3 6 0.15 -0.14 0.00 -0.06 0.10 0.00 -0.05 0.09 -0.05 4 6 0.15 -0.14 0.00 -0.06 0.10 0.00 0.05 -0.09 -0.05 5 6 0.07 0.13 0.00 0.01 -0.06 0.00 0.01 0.01 -0.06 6 1 0.05 0.17 0.00 -0.01 -0.03 0.00 0.04 -0.05 -0.06 7 1 0.26 -0.37 0.00 -0.12 0.23 -0.01 0.10 -0.22 -0.05 8 1 0.26 -0.37 0.00 -0.12 0.23 0.01 -0.10 0.22 -0.05 9 1 0.05 0.17 0.00 -0.01 -0.03 0.00 -0.04 0.05 -0.06 10 1 -0.24 0.19 0.00 -0.34 -0.01 0.00 0.00 0.00 -0.07 11 1 -0.03 0.44 0.00 -0.08 0.30 0.00 0.00 0.00 -0.07 12 6 -0.07 0.04 0.00 0.20 0.04 -0.03 -0.24 0.26 -0.03 13 6 -0.07 0.04 0.00 0.20 0.04 0.03 0.24 -0.26 -0.03 14 6 -0.05 -0.02 0.00 0.12 0.01 -0.01 0.11 -0.14 0.08 15 8 -0.02 -0.04 0.00 0.21 0.17 0.00 0.00 0.00 0.07 16 6 -0.05 -0.02 0.00 0.12 0.01 0.01 -0.11 0.14 0.08 17 8 -0.06 -0.08 0.02 -0.27 -0.20 0.18 0.15 0.04 0.06 18 8 -0.06 -0.08 -0.02 -0.27 -0.20 -0.18 -0.15 -0.04 0.06 19 1 -0.04 0.00 -0.01 0.24 0.05 -0.03 0.36 -0.23 -0.18 20 1 -0.04 0.00 0.01 0.24 0.05 0.03 -0.36 0.23 -0.18 10 11 12 A' A" A" Frequencies -- 466.6575 578.7390 620.1384 Red. masses -- 2.1317 2.8197 4.7421 Frc consts -- 0.2735 0.5564 1.0745 IR Inten -- 2.0647 0.3537 10.0711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 2 6 0.05 -0.06 0.00 0.05 -0.13 0.01 -0.03 0.04 -0.02 3 6 -0.01 0.08 0.00 -0.07 0.22 0.01 0.00 -0.06 -0.02 4 6 -0.01 0.08 0.00 0.07 -0.22 0.01 0.00 0.06 -0.02 5 6 0.05 -0.06 0.00 -0.05 0.13 0.01 0.03 -0.04 -0.02 6 1 0.06 -0.07 0.00 -0.05 0.12 0.02 0.01 0.00 -0.02 7 1 -0.06 0.18 -0.01 0.21 -0.53 0.00 -0.03 0.15 -0.01 8 1 -0.06 0.18 0.01 -0.21 0.53 0.00 0.03 -0.15 -0.01 9 1 0.06 -0.07 0.00 0.05 -0.12 0.02 -0.01 0.00 -0.02 10 1 -0.61 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.10 11 1 -0.11 0.59 0.00 0.00 0.00 0.12 0.00 0.00 -0.07 12 6 0.04 -0.09 0.00 0.04 0.00 0.04 0.05 0.21 0.13 13 6 0.04 -0.09 0.00 -0.04 0.00 0.04 -0.05 -0.21 0.13 14 6 -0.01 -0.04 0.01 -0.03 0.01 -0.03 -0.10 -0.15 -0.11 15 8 -0.06 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 -0.12 16 6 -0.01 -0.04 -0.01 0.03 -0.01 -0.03 0.10 0.15 -0.11 17 8 0.04 0.04 -0.05 -0.04 -0.03 0.00 -0.12 -0.13 0.06 18 8 0.04 0.04 0.05 0.04 0.03 0.00 0.12 0.13 0.06 19 1 0.08 -0.19 -0.01 -0.12 0.02 0.12 -0.15 -0.42 0.34 20 1 0.08 -0.19 0.01 0.12 -0.02 0.12 0.15 0.42 0.34 13 14 15 A' A" A' Frequencies -- 640.3945 731.9563 755.9855 Red. masses -- 10.4061 7.2712 5.2018 Frc consts -- 2.5144 2.2952 1.7516 IR Inten -- 0.9152 19.5479 23.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.04 -0.10 0.00 2 6 0.01 -0.03 -0.01 -0.03 0.05 0.00 0.00 0.02 -0.05 3 6 0.02 0.00 -0.01 -0.01 0.01 -0.02 0.03 -0.02 0.00 4 6 0.02 0.00 0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 5 6 0.01 -0.03 0.01 0.03 -0.05 0.00 0.00 0.02 0.05 6 1 0.04 -0.07 0.01 -0.11 0.19 0.00 -0.01 0.16 0.03 7 1 -0.01 0.05 0.00 0.00 0.02 -0.03 -0.08 0.16 -0.02 8 1 -0.01 0.05 0.00 0.00 -0.02 -0.03 -0.08 0.16 0.02 9 1 0.04 -0.07 -0.01 0.11 -0.19 0.00 -0.01 0.16 -0.03 10 1 -0.15 -0.07 0.00 0.00 0.00 0.12 -0.17 -0.13 0.00 11 1 -0.02 0.09 0.00 0.00 0.00 -0.12 -0.04 0.03 0.00 12 6 0.04 0.02 0.05 -0.17 -0.11 0.34 0.04 -0.05 0.00 13 6 0.04 0.02 -0.05 0.17 0.11 0.34 0.04 -0.05 0.00 14 6 -0.07 0.06 -0.37 0.25 0.08 -0.05 -0.23 0.29 0.06 15 8 -0.13 -0.22 0.00 0.00 0.00 -0.07 0.17 -0.08 0.00 16 6 -0.07 0.06 0.37 -0.25 -0.08 -0.05 -0.23 0.29 -0.06 17 8 0.09 0.09 0.39 -0.02 -0.08 -0.17 0.05 -0.08 -0.02 18 8 0.09 0.09 -0.39 0.02 0.08 -0.17 0.05 -0.08 0.02 19 1 -0.14 -0.18 0.26 0.29 -0.07 0.28 0.21 -0.44 -0.05 20 1 -0.14 -0.18 -0.26 -0.29 0.07 0.28 0.21 -0.44 0.05 16 17 18 A' A" A' Frequencies -- 769.0061 792.3668 803.4883 Red. masses -- 1.9818 7.3552 1.2486 Frc consts -- 0.6905 2.7208 0.4749 IR Inten -- 9.6182 0.3140 17.4986 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.19 0.00 0.00 0.00 0.03 0.01 -0.04 0.00 2 6 -0.01 -0.01 0.10 -0.04 0.00 0.02 0.01 0.03 0.00 3 6 -0.10 -0.01 0.02 -0.05 -0.02 -0.06 0.00 -0.06 0.02 4 6 -0.10 -0.01 -0.02 0.05 0.02 -0.06 0.00 -0.06 -0.02 5 6 -0.01 -0.01 -0.10 0.04 0.00 0.02 0.01 0.03 0.00 6 1 -0.07 -0.11 -0.07 -0.02 -0.07 0.04 -0.19 0.47 -0.03 7 1 0.03 -0.17 0.06 0.05 0.06 -0.04 -0.15 0.35 0.02 8 1 0.03 -0.17 -0.06 -0.05 -0.06 -0.04 -0.15 0.35 -0.02 9 1 -0.07 -0.11 0.07 0.02 0.07 0.04 -0.19 0.47 0.03 10 1 0.43 0.27 0.00 0.00 0.00 0.07 -0.03 -0.04 0.00 11 1 0.07 -0.21 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 12 6 0.03 -0.02 -0.02 -0.17 0.14 0.03 0.00 0.02 -0.02 13 6 0.03 -0.02 0.02 0.17 -0.14 0.03 0.00 0.02 0.02 14 6 -0.01 0.01 -0.01 -0.27 0.37 0.04 0.03 -0.04 -0.01 15 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 16 6 -0.01 0.01 0.01 0.27 -0.37 0.04 0.03 -0.04 0.01 17 8 0.01 0.00 0.00 -0.08 0.08 -0.04 -0.01 0.01 0.00 18 8 0.01 0.00 0.00 0.08 -0.08 -0.04 -0.01 0.01 0.00 19 1 0.24 -0.43 -0.05 0.21 -0.38 0.08 0.15 -0.25 -0.05 20 1 0.24 -0.43 0.05 -0.21 0.38 0.08 0.15 -0.25 0.05 19 20 21 A" A' A" Frequencies -- 812.6743 852.2988 866.9823 Red. masses -- 2.9107 1.7175 1.4379 Frc consts -- 1.1326 0.7351 0.6368 IR Inten -- 0.0588 49.9761 0.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 -0.11 -0.05 0.00 0.00 0.00 0.07 2 6 0.11 0.03 -0.10 0.00 0.02 -0.12 -0.02 -0.06 0.01 3 6 0.18 0.02 0.15 0.02 0.06 0.00 -0.05 -0.07 -0.06 4 6 -0.18 -0.02 0.15 0.02 0.06 0.00 0.05 0.07 -0.06 5 6 -0.11 -0.03 -0.10 0.00 0.02 0.12 0.02 0.06 0.01 6 1 0.36 -0.39 -0.16 0.09 0.01 0.10 0.23 -0.58 0.06 7 1 -0.18 -0.19 0.04 0.06 -0.35 -0.18 0.18 -0.11 0.00 8 1 0.18 0.19 0.04 0.06 -0.35 0.18 -0.18 0.11 0.00 9 1 -0.36 0.39 -0.16 0.09 0.01 -0.10 -0.23 0.58 0.06 10 1 0.00 0.00 -0.17 0.11 0.01 0.00 0.00 0.00 -0.19 11 1 0.00 0.00 0.17 -0.12 -0.23 0.00 0.00 0.00 0.09 12 6 -0.02 0.03 0.03 -0.03 0.02 -0.01 0.00 0.00 0.02 13 6 0.02 -0.03 0.03 -0.03 0.02 0.01 0.00 0.00 0.02 14 6 -0.01 0.05 0.01 0.04 -0.03 -0.01 0.03 0.00 0.00 15 8 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 16 6 0.01 -0.05 0.01 0.04 -0.03 0.01 -0.03 0.00 0.00 17 8 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 18 8 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 19 1 -0.03 0.03 0.07 0.25 -0.39 -0.16 -0.08 0.12 0.06 20 1 0.03 -0.03 0.07 0.25 -0.39 0.16 0.08 -0.12 0.06 22 23 24 A' A' A" Frequencies -- 912.0954 920.5730 950.5195 Red. masses -- 2.4773 2.7929 1.3174 Frc consts -- 1.2143 1.3945 0.7013 IR Inten -- 3.1085 10.2868 41.9119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 0.00 0.02 -0.13 0.00 0.00 0.00 0.03 2 6 -0.01 -0.05 -0.11 0.02 0.02 0.07 0.00 0.01 -0.05 3 6 0.05 -0.03 0.00 -0.05 0.06 0.01 -0.03 0.02 0.01 4 6 0.05 -0.03 0.00 -0.05 0.06 -0.01 0.03 -0.02 0.01 5 6 -0.01 -0.05 0.11 0.02 0.02 -0.07 0.00 -0.01 -0.05 6 1 -0.08 -0.17 0.15 0.04 0.30 -0.12 -0.03 0.09 -0.06 7 1 -0.19 0.30 -0.12 0.19 -0.44 0.02 0.02 0.17 0.11 8 1 -0.19 0.30 0.12 0.19 -0.44 -0.02 -0.02 -0.17 0.11 9 1 -0.08 -0.17 -0.15 0.04 0.30 0.12 0.03 -0.09 -0.06 10 1 0.44 0.25 0.00 -0.25 -0.20 0.00 0.00 0.00 0.32 11 1 -0.09 -0.37 0.00 0.02 0.15 0.00 0.00 0.00 0.11 12 6 0.11 0.08 -0.01 0.14 0.11 -0.02 -0.03 0.07 -0.01 13 6 0.11 0.08 0.01 0.14 0.11 0.02 0.03 -0.07 -0.01 14 6 -0.03 0.01 0.03 -0.02 0.00 0.03 0.02 0.03 0.03 15 8 -0.11 -0.10 0.00 -0.14 -0.12 0.00 0.00 0.00 -0.06 16 6 -0.03 0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.03 0.03 17 8 -0.01 -0.02 -0.03 -0.02 -0.03 -0.04 0.00 0.00 0.00 18 8 -0.01 -0.02 0.03 -0.02 -0.03 0.04 0.00 0.00 0.00 19 1 0.03 0.18 0.09 0.11 0.10 0.09 -0.31 0.50 0.16 20 1 0.03 0.18 -0.09 0.11 0.10 -0.09 0.31 -0.50 0.16 25 26 27 A" A' A" Frequencies -- 967.3135 982.0475 991.2090 Red. masses -- 6.0813 1.8327 1.4991 Frc consts -- 3.3526 1.0414 0.8678 IR Inten -- 118.7630 0.4164 3.2738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.21 0.01 0.00 0.00 0.00 0.12 2 6 0.00 0.00 -0.04 -0.06 0.00 -0.10 0.00 -0.02 -0.11 3 6 -0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.01 -0.05 0.01 4 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.05 0.01 5 6 0.00 0.00 -0.04 -0.06 0.00 0.10 0.00 0.02 -0.11 6 1 -0.02 0.09 -0.06 -0.37 -0.20 0.21 0.08 0.18 -0.16 7 1 0.07 0.02 0.08 -0.06 -0.09 -0.13 0.21 -0.19 0.13 8 1 -0.07 -0.02 0.08 -0.06 -0.09 0.13 -0.21 0.19 0.13 9 1 0.02 -0.09 -0.06 -0.37 -0.20 -0.21 -0.08 -0.18 -0.16 10 1 0.00 0.00 0.19 -0.25 -0.11 0.00 0.00 0.00 0.37 11 1 0.00 0.00 0.18 0.24 0.49 0.00 0.00 0.00 0.60 12 6 0.07 0.11 -0.01 0.00 0.02 0.01 0.01 -0.03 0.00 13 6 -0.07 -0.11 -0.01 0.00 0.02 -0.01 -0.01 0.03 0.00 14 6 0.02 0.01 -0.13 0.01 0.00 0.00 0.00 0.00 0.01 15 8 0.00 0.00 0.48 -0.02 -0.02 0.00 0.00 0.00 -0.02 16 6 -0.02 -0.01 -0.13 0.01 0.00 0.00 0.00 0.00 0.01 17 8 0.01 -0.01 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 18 8 -0.01 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.36 -0.12 0.34 0.11 -0.04 -0.11 0.14 -0.20 -0.09 20 1 0.36 0.12 0.34 0.11 -0.04 0.11 -0.14 0.20 -0.09 28 29 30 A' A" A' Frequencies -- 999.8304 1006.6672 1069.4039 Red. masses -- 1.3233 1.3683 1.2609 Frc consts -- 0.7794 0.8169 0.8496 IR Inten -- 13.1149 3.2763 0.8299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.04 0.03 -0.03 0.00 2 6 0.02 -0.06 -0.03 0.01 -0.03 -0.04 -0.01 0.05 -0.02 3 6 -0.01 0.04 0.03 -0.05 0.10 0.00 -0.02 -0.03 0.00 4 6 -0.01 0.04 -0.03 0.05 -0.10 0.00 -0.02 -0.03 0.00 5 6 0.02 -0.06 0.03 -0.01 0.03 -0.04 -0.01 0.05 0.02 6 1 -0.30 0.35 0.05 0.11 -0.18 -0.04 0.25 -0.20 0.00 7 1 0.00 -0.21 -0.16 -0.17 0.57 0.10 -0.10 0.06 -0.05 8 1 0.00 -0.21 0.16 0.17 -0.57 0.10 -0.10 0.06 0.05 9 1 -0.30 0.35 -0.05 -0.11 0.18 -0.04 0.25 -0.20 0.00 10 1 0.12 0.08 0.00 0.00 0.00 -0.08 -0.09 -0.05 0.00 11 1 0.00 -0.06 0.00 0.00 0.00 0.27 0.03 0.09 0.00 12 6 0.00 -0.05 -0.04 0.01 -0.02 0.01 0.02 0.04 -0.05 13 6 0.00 -0.05 0.04 -0.01 0.02 0.01 0.02 0.04 0.05 14 6 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 15 8 0.04 0.03 0.00 0.00 0.00 0.01 0.01 0.02 0.00 16 6 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 -0.27 0.04 0.33 0.10 -0.16 -0.04 -0.20 -0.30 0.48 20 1 -0.27 0.04 -0.33 -0.10 0.16 -0.04 -0.20 -0.30 -0.48 31 32 33 A" A" A' Frequencies -- 1091.5647 1102.8048 1103.4366 Red. masses -- 1.4256 1.7889 1.1334 Frc consts -- 1.0008 1.2819 0.8131 IR Inten -- 24.7829 53.2951 4.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.00 2 6 -0.04 -0.04 0.04 0.03 0.03 -0.02 -0.02 -0.01 -0.01 3 6 0.02 0.02 -0.03 -0.02 -0.01 0.02 0.03 0.02 -0.05 4 6 -0.02 -0.02 -0.03 0.02 0.01 0.02 0.03 0.02 0.05 5 6 0.04 0.04 0.04 -0.03 -0.03 -0.02 -0.02 -0.01 0.01 6 1 0.44 0.13 -0.06 -0.36 -0.12 0.07 -0.28 -0.09 0.09 7 1 -0.22 -0.05 -0.29 0.17 0.03 0.22 0.35 0.08 0.49 8 1 0.22 0.05 -0.29 -0.17 -0.03 0.22 0.35 0.08 -0.49 9 1 -0.44 -0.13 -0.06 0.36 0.12 0.07 -0.28 -0.09 -0.09 10 1 0.00 0.00 0.35 0.00 0.00 -0.15 -0.01 -0.01 0.00 11 1 0.00 0.00 -0.05 0.00 0.00 -0.08 -0.03 -0.04 0.00 12 6 0.05 0.02 -0.03 0.08 0.03 -0.05 0.00 0.02 -0.01 13 6 -0.05 -0.02 -0.03 -0.08 -0.03 -0.05 0.00 0.02 0.01 14 6 0.07 0.04 0.04 0.10 0.07 0.07 0.00 -0.01 0.00 15 8 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.01 0.00 16 6 -0.07 -0.04 0.04 -0.10 -0.07 0.07 0.00 -0.01 0.00 17 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 18 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 19 1 -0.11 -0.20 0.12 -0.15 -0.40 0.20 -0.03 -0.14 0.12 20 1 0.11 0.20 0.12 0.15 0.40 0.20 -0.03 -0.14 -0.12 34 35 36 A' A" A" Frequencies -- 1137.8406 1139.8171 1285.4115 Red. masses -- 2.5173 1.1728 1.5017 Frc consts -- 1.9202 0.8977 1.4619 IR Inten -- 2.9993 0.0294 2.5356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 0.19 2 6 -0.06 0.02 0.14 0.05 -0.06 -0.01 0.03 0.00 -0.03 3 6 0.14 0.04 0.13 0.00 0.01 0.00 0.04 0.02 -0.03 4 6 0.14 0.04 -0.13 0.00 -0.01 0.00 -0.04 -0.02 -0.03 5 6 -0.06 0.02 -0.14 -0.05 0.06 -0.01 -0.03 0.00 -0.03 6 1 -0.40 -0.32 -0.03 -0.08 -0.20 0.04 0.24 0.16 -0.13 7 1 0.00 0.04 -0.35 0.07 0.01 0.11 0.13 0.04 0.23 8 1 0.00 0.04 0.35 -0.07 -0.01 0.11 -0.13 -0.04 0.23 9 1 -0.40 -0.32 0.03 0.08 0.20 0.04 -0.24 -0.16 -0.13 10 1 -0.11 -0.08 0.00 0.00 0.00 0.78 0.00 0.00 -0.31 11 1 -0.10 -0.14 0.00 0.00 0.00 -0.47 0.00 0.00 -0.72 12 6 0.00 0.02 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 13 6 0.00 0.02 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.13 0.07 0.09 -0.03 -0.08 0.00 -0.02 0.01 20 1 0.00 -0.13 -0.07 -0.09 0.03 -0.08 0.00 0.02 0.01 37 38 39 A' A" A" Frequencies -- 1305.0245 1321.0286 1338.6875 Red. masses -- 8.9952 1.8998 2.0409 Frc consts -- 9.0261 1.9534 2.1549 IR Inten -- 235.6207 3.8204 0.5730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.14 0.00 0.00 0.01 2 6 0.01 0.00 -0.01 -0.10 -0.06 -0.10 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.07 0.00 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.07 0.00 0.00 0.01 5 6 0.01 0.00 0.01 0.10 0.06 -0.10 0.01 0.00 -0.01 6 1 -0.01 0.02 0.01 -0.38 -0.14 0.04 -0.05 0.01 0.00 7 1 0.02 0.02 0.04 -0.32 -0.09 -0.37 -0.03 0.00 -0.04 8 1 0.02 0.02 -0.04 0.32 0.09 -0.37 0.03 0.00 -0.04 9 1 -0.01 0.02 -0.01 0.38 0.14 0.04 0.05 -0.01 0.00 10 1 0.01 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.08 11 1 -0.01 0.01 0.00 0.00 0.00 -0.26 0.00 0.00 -0.02 12 6 -0.12 -0.12 -0.04 -0.01 -0.01 -0.01 0.14 0.12 0.07 13 6 -0.12 -0.12 0.04 0.01 0.01 -0.01 -0.14 -0.12 0.07 14 6 0.36 0.30 0.20 0.00 0.00 0.00 0.03 0.05 0.03 15 8 -0.23 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.36 0.30 -0.20 0.00 0.00 0.00 -0.03 -0.05 0.03 17 8 -0.04 -0.03 0.08 0.00 0.00 0.00 -0.01 -0.01 -0.04 18 8 -0.04 -0.03 -0.08 0.00 0.00 0.00 0.01 0.01 -0.04 19 1 -0.26 -0.19 0.22 -0.03 -0.02 0.06 0.25 0.21 -0.58 20 1 -0.26 -0.19 -0.22 0.03 0.02 0.06 -0.25 -0.21 -0.58 40 41 42 A' A' A' Frequencies -- 1400.8858 1457.3233 1472.7712 Red. masses -- 3.6551 1.1630 2.6130 Frc consts -- 4.2263 1.4553 3.3393 IR Inten -- 23.0944 17.9577 3.6027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.00 -0.04 -0.06 0.00 -0.06 -0.06 0.00 2 6 0.20 0.13 -0.03 -0.04 -0.02 0.00 0.11 0.03 0.05 3 6 -0.13 -0.05 0.11 0.01 0.00 0.05 -0.03 -0.01 -0.16 4 6 -0.13 -0.05 -0.11 0.01 0.00 -0.05 -0.03 -0.01 0.16 5 6 0.20 0.13 0.03 -0.04 -0.02 0.00 0.11 0.03 -0.05 6 1 -0.32 -0.33 0.25 0.10 0.03 -0.04 -0.36 -0.12 0.08 7 1 0.01 0.01 0.12 0.08 0.04 0.04 -0.28 -0.10 -0.17 8 1 0.01 0.01 -0.12 0.08 0.04 -0.04 -0.28 -0.10 0.17 9 1 -0.32 -0.33 -0.25 0.10 0.03 0.04 -0.36 -0.12 -0.08 10 1 0.11 -0.01 0.00 0.65 0.16 0.00 0.34 0.05 0.00 11 1 -0.11 -0.02 0.00 0.01 0.70 0.00 -0.04 0.34 0.00 12 6 0.00 -0.05 -0.13 0.00 0.00 -0.02 0.00 0.03 0.16 13 6 0.00 -0.05 0.13 0.00 0.00 0.02 0.00 0.03 -0.16 14 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 18 8 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 19 1 0.08 0.26 -0.09 0.02 0.01 0.00 -0.13 -0.16 0.06 20 1 0.08 0.26 0.09 0.02 0.01 0.00 -0.13 -0.16 -0.06 43 44 45 A' A" A" Frequencies -- 1519.2014 1528.8205 1896.4370 Red. masses -- 5.1634 3.7951 12.7824 Frc consts -- 7.0213 5.2263 27.0857 IR Inten -- 1.6476 12.7284 740.1652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 0.05 0.00 -0.08 0.21 0.07 -0.04 0.01 -0.01 0.00 3 6 -0.08 -0.02 0.27 -0.25 -0.08 0.10 0.00 0.00 0.00 4 6 -0.08 -0.02 -0.27 0.25 0.08 0.10 0.00 0.00 0.00 5 6 0.05 0.00 0.08 -0.21 -0.07 -0.04 -0.01 0.01 0.00 6 1 0.17 0.07 0.05 0.16 0.09 -0.19 0.00 -0.03 0.00 7 1 0.28 0.09 0.22 -0.13 -0.03 -0.49 0.01 -0.02 0.01 8 1 0.28 0.09 -0.22 0.13 0.03 -0.49 -0.01 0.02 0.01 9 1 0.17 0.07 -0.05 -0.16 -0.09 -0.19 0.00 0.03 0.00 10 1 -0.08 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.02 11 1 -0.01 -0.19 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 12 6 0.03 0.03 0.31 0.00 -0.01 0.00 -0.03 -0.03 -0.05 13 6 0.03 0.03 -0.31 0.00 0.01 0.00 0.03 0.03 -0.05 14 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.19 -0.23 0.50 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.19 0.23 0.50 17 8 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.10 -0.13 -0.34 18 8 -0.02 -0.02 0.03 0.00 0.00 0.00 0.10 0.13 -0.34 19 1 -0.27 -0.19 0.08 0.02 -0.03 0.00 -0.04 -0.04 0.11 20 1 -0.27 -0.19 -0.08 -0.02 0.03 0.00 0.04 0.04 0.11 46 47 48 A' A' A' Frequencies -- 1960.5668 3054.2169 3144.3991 Red. masses -- 12.6168 1.0677 1.0953 Frc consts -- 28.5734 5.8680 6.3806 IR Inten -- 264.8750 2.4960 9.2051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.07 0.00 -0.09 0.02 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.03 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.04 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.03 -0.01 -0.01 0.00 0.02 -0.01 -0.01 0.04 10 1 0.00 0.00 0.00 -0.26 0.93 0.00 0.05 -0.24 0.00 11 1 0.00 0.01 0.00 0.26 -0.03 0.00 0.96 -0.06 0.00 12 6 0.03 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.16 -0.20 0.53 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.16 -0.20 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.09 0.12 0.33 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.09 0.12 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.06 0.11 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.06 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A" A' A" Frequencies -- 3210.6261 3218.9812 3226.9455 Red. masses -- 1.0879 1.0927 1.0974 Frc consts -- 6.6071 6.6712 6.7328 IR Inten -- 0.1701 0.0982 0.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.03 -0.01 -0.01 0.05 0.01 0.01 -0.05 3 6 0.04 0.02 0.03 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 4 6 -0.04 -0.02 0.03 -0.02 -0.01 0.02 0.03 0.01 -0.02 5 6 -0.01 0.00 -0.03 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 6 1 0.09 0.06 0.39 0.14 0.09 0.56 0.14 0.09 0.55 7 1 0.43 0.19 -0.33 0.29 0.13 -0.23 -0.30 -0.13 0.23 8 1 -0.43 -0.19 -0.33 0.29 0.13 0.23 0.30 0.13 0.23 9 1 -0.09 -0.06 0.39 0.14 0.09 -0.56 -0.14 -0.09 0.55 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 12 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.02 -0.03 20 1 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.04 0.02 -0.03 52 53 54 A' A" A' Frequencies -- 3236.4164 3241.1674 3255.2735 Red. masses -- 1.1060 1.0904 1.1010 Frc consts -- 6.8257 6.7492 6.8740 IR Inten -- 0.1579 0.1816 2.5398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.09 -0.06 -0.37 -0.01 -0.01 -0.06 0.01 0.01 0.03 7 1 0.44 0.20 -0.34 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 0.44 0.20 0.34 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 1 -0.09 -0.06 0.37 0.01 0.01 -0.06 0.01 0.01 -0.03 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.05 -0.02 0.04 -0.05 -0.02 0.04 13 6 0.00 0.00 0.00 0.05 0.02 0.04 -0.05 -0.02 -0.04 14 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.01 0.02 -0.53 -0.19 -0.42 0.53 0.19 0.43 20 1 0.02 0.01 -0.02 0.53 0.19 -0.42 0.53 0.19 -0.43 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1283.430021603.260102178.82131 X -0.01167 0.00000 0.99993 Y 0.99993 0.00000 0.01167 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06749 0.05402 0.03975 Rotational constants (GHZ): 1.40619 1.12567 0.82831 1 imaginary frequencies ignored. Zero-point vibrational energy 401354.7 (Joules/Mol) 95.92607 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.55 206.51 206.59 280.47 343.23 (Kelvin) 421.64 597.09 643.74 671.42 832.68 892.24 921.38 1053.12 1087.69 1106.43 1140.04 1156.04 1169.26 1226.27 1247.39 1312.30 1324.50 1367.58 1391.75 1412.95 1426.13 1438.53 1448.37 1538.63 1570.52 1586.69 1587.60 1637.10 1639.94 1849.42 1877.64 1900.66 1926.07 2015.56 2096.76 2118.99 2185.79 2199.63 2728.55 2820.81 4394.33 4524.08 4619.37 4631.39 4642.85 4656.48 4663.31 4683.61 Zero-point correction= 0.152868 (Hartree/Particle) Thermal correction to Energy= 0.161740 Thermal correction to Enthalpy= 0.162684 Thermal correction to Gibbs Free Energy= 0.118661 Sum of electronic and zero-point Energies= -573.210522 Sum of electronic and thermal Energies= -573.201650 Sum of electronic and thermal Enthalpies= -573.200706 Sum of electronic and thermal Free Energies= -573.244729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.493 35.447 92.654 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 29.884 Vibrational 99.716 29.485 21.576 Vibration 1 0.601 1.959 3.768 Vibration 2 0.616 1.910 2.756 Vibration 3 0.616 1.910 2.756 Vibration 4 0.636 1.847 2.180 Vibration 5 0.657 1.782 1.814 Vibration 6 0.688 1.687 1.456 Vibration 7 0.778 1.438 0.909 Vibration 8 0.807 1.367 0.804 Vibration 9 0.824 1.324 0.747 Vibration 10 0.935 1.077 0.488 Vibration 11 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.262922D-54 -54.580173 -125.675492 Total V=0 0.542050D+16 15.734040 36.228965 Vib (Bot) 0.420023D-68 -68.376727 -157.443232 Vib (Bot) 1 0.241583D+01 0.383067 0.882045 Vib (Bot) 2 0.141533D+01 0.150857 0.347361 Vib (Bot) 3 0.141475D+01 0.150680 0.346954 Vib (Bot) 4 0.102483D+01 0.010652 0.024527 Vib (Bot) 5 0.822472D+00 -0.084879 -0.195440 Vib (Bot) 6 0.651452D+00 -0.186118 -0.428551 Vib (Bot) 7 0.424720D+00 -0.371897 -0.856324 Vib (Bot) 8 0.384079D+00 -0.415580 -0.956907 Vib (Bot) 9 0.362468D+00 -0.440730 -1.014819 Vib (Bot) 10 0.263633D+00 -0.579001 -1.333198 Vib (Bot) 11 0.235785D+00 -0.627484 -1.444834 Vib (V=0) 0.865935D+02 1.937485 4.461225 Vib (V=0) 1 0.296703D+01 0.472323 1.087563 Vib (V=0) 2 0.200105D+01 0.301258 0.693672 Vib (V=0) 3 0.200051D+01 0.301140 0.693401 Vib (V=0) 4 0.164030D+01 0.214922 0.494877 Vib (V=0) 5 0.146253D+01 0.165104 0.380167 Vib (V=0) 6 0.132121D+01 0.120973 0.278550 Vib (V=0) 7 0.115604D+01 0.062973 0.145000 Vib (V=0) 8 0.113049D+01 0.053266 0.122650 Vib (V=0) 9 0.111756D+01 0.048272 0.111150 Vib (V=0) 10 0.106525D+01 0.027450 0.063205 Vib (V=0) 11 0.105281D+01 0.022348 0.051459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825865D+08 7.916909 18.229357 Rotational 0.757958D+06 5.879645 13.538384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028022 0.000070886 0.000002263 2 6 -0.000001774 -0.000037812 -0.000015587 3 6 -0.000042227 0.000004286 0.000012669 4 6 -0.000003418 0.000021268 -0.000038704 5 6 -0.000003346 -0.000038500 -0.000013506 6 1 -0.000007563 -0.000003846 -0.000011297 7 1 0.000005935 -0.000005626 -0.000006872 8 1 -0.000002605 -0.000009362 0.000004433 9 1 -0.000011441 -0.000005543 -0.000006163 10 1 -0.000010720 -0.000005907 -0.000010051 11 1 -0.000007850 0.000012072 -0.000001940 12 6 0.000029240 0.000040171 -0.000050797 13 6 -0.000048252 0.000006263 0.000051783 14 6 0.000024375 0.000007792 0.000101419 15 8 -0.000030548 -0.000018070 -0.000029051 16 6 0.000096709 0.000039443 0.000005667 17 8 -0.000003717 -0.000000207 0.000006516 18 8 0.000004730 0.000003489 -0.000004666 19 1 0.000033854 -0.000034446 -0.000016070 20 1 0.000006641 -0.000046353 0.000019953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101419 RMS 0.000029877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052956 RMS 0.000014129 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 --- -0.02225 0.00421 0.00708 0.01104 0.01183 Eigenvalues --- 0.01255 0.01357 0.01590 0.01604 0.01981 Eigenvalues --- 0.02408 0.02579 0.02934 0.03535 0.03776 Eigenvalues --- 0.04098 0.04271 0.04294 0.04483 0.04746 Eigenvalues --- 0.04844 0.05152 0.06110 0.07192 0.07694 Eigenvalues --- 0.09078 0.10018 0.10585 0.12500 0.13904 Eigenvalues --- 0.14926 0.16413 0.18212 0.22617 0.25288 Eigenvalues --- 0.26575 0.26845 0.29024 0.31757 0.33160 Eigenvalues --- 0.34092 0.34981 0.35462 0.35614 0.36504 Eigenvalues --- 0.36535 0.36588 0.37002 0.37088 0.37148 Eigenvalues --- 0.44014 0.45508 0.95977 0.97262 Eigenvectors required to have negative eigenvalues: R13 R7 D60 D58 D10 1 -0.55803 -0.55803 -0.15515 0.15515 0.14933 D1 D67 D73 D66 D72 1 -0.14933 0.13174 -0.13174 0.11929 -0.11929 Angle between quadratic step and forces= 53.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045590 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.43D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83941 0.00000 0.00000 -0.00002 -0.00002 2.83939 R2 2.83941 0.00000 0.00000 -0.00002 -0.00002 2.83939 R3 2.07245 0.00001 0.00000 0.00005 0.00005 2.07250 R4 2.05229 0.00000 0.00000 0.00001 0.00001 2.05230 R5 2.63236 -0.00002 0.00000 0.00010 0.00010 2.63245 R6 2.04102 0.00001 0.00000 0.00002 0.00002 2.04104 R7 4.14429 0.00000 0.00000 -0.00123 -0.00123 4.14306 R8 2.63611 0.00003 0.00000 -0.00004 -0.00004 2.63607 R9 2.04011 0.00001 0.00000 0.00003 0.00003 2.04013 R10 2.63236 -0.00002 0.00000 0.00010 0.00010 2.63245 R11 2.04011 0.00001 0.00000 0.00003 0.00003 2.04013 R12 2.04102 0.00001 0.00000 0.00002 0.00002 2.04104 R13 4.14429 0.00000 0.00000 -0.00123 -0.00123 4.14306 R14 2.61654 -0.00004 0.00000 0.00006 0.00006 2.61660 R15 2.79094 0.00004 0.00000 0.00015 0.00015 2.79108 R16 2.03496 0.00000 0.00000 -0.00001 -0.00001 2.03495 R17 2.79094 0.00004 0.00000 0.00015 0.00015 2.79108 R18 2.03496 0.00000 0.00000 -0.00001 -0.00001 2.03495 R19 2.61728 -0.00005 0.00000 -0.00020 -0.00020 2.61709 R20 2.24573 0.00000 0.00000 0.00001 0.00001 2.24574 R21 2.61728 -0.00005 0.00000 -0.00020 -0.00020 2.61709 R22 2.24573 0.00000 0.00000 0.00001 0.00001 2.24574 A1 1.74201 0.00000 0.00000 -0.00003 -0.00003 1.74198 A2 1.88021 -0.00001 0.00000 0.00000 0.00000 1.88021 A3 2.02847 0.00001 0.00000 0.00002 0.00002 2.02849 A4 1.88021 -0.00001 0.00000 0.00000 0.00000 1.88021 A5 2.02847 0.00001 0.00000 0.00002 0.00002 2.02849 A6 1.89308 0.00000 0.00000 -0.00001 -0.00001 1.89307 A7 1.86787 0.00001 0.00000 0.00004 0.00004 1.86791 A8 2.16410 0.00000 0.00000 -0.00014 -0.00014 2.16396 A9 1.54719 -0.00001 0.00000 -0.00001 -0.00001 1.54718 A10 2.16774 0.00000 0.00000 -0.00001 -0.00001 2.16773 A11 1.74252 -0.00001 0.00000 -0.00008 -0.00008 1.74244 A12 1.78399 0.00001 0.00000 0.00030 0.00030 1.78429 A13 1.90121 0.00000 0.00000 -0.00002 -0.00002 1.90119 A14 2.18327 0.00000 0.00000 -0.00003 -0.00003 2.18324 A15 2.18967 0.00000 0.00000 0.00005 0.00005 2.18972 A16 1.90121 0.00000 0.00000 -0.00002 -0.00002 1.90119 A17 2.18967 0.00000 0.00000 0.00005 0.00005 2.18972 A18 2.18327 0.00000 0.00000 -0.00003 -0.00003 2.18324 A19 1.86787 0.00001 0.00000 0.00004 0.00004 1.86791 A20 2.16410 0.00000 0.00000 -0.00014 -0.00014 2.16396 A21 1.54719 -0.00001 0.00000 -0.00001 -0.00001 1.54718 A22 2.16774 0.00000 0.00000 -0.00001 -0.00001 2.16773 A23 1.74252 -0.00001 0.00000 -0.00008 -0.00008 1.74244 A24 1.78399 0.00001 0.00000 0.00030 0.00030 1.78429 A25 1.78077 0.00000 0.00000 0.00005 0.00005 1.78082 A26 1.73051 0.00003 0.00000 0.00087 0.00087 1.73137 A27 1.61507 -0.00004 0.00000 -0.00089 -0.00089 1.61419 A28 1.87287 -0.00001 0.00000 -0.00009 -0.00009 1.87279 A29 2.22373 0.00002 0.00000 0.00031 0.00031 2.22404 A30 2.09267 0.00000 0.00000 -0.00016 -0.00016 2.09251 A31 1.78077 0.00000 0.00000 0.00005 0.00005 1.78082 A32 1.73051 0.00003 0.00000 0.00087 0.00087 1.73137 A33 1.61507 -0.00004 0.00000 -0.00089 -0.00089 1.61419 A34 1.87287 -0.00001 0.00000 -0.00009 -0.00009 1.87279 A35 2.22373 0.00002 0.00000 0.00031 0.00031 2.22404 A36 2.09267 0.00000 0.00000 -0.00016 -0.00016 2.09251 A37 1.87727 0.00001 0.00000 0.00007 0.00007 1.87734 A38 2.27923 -0.00002 0.00000 -0.00013 -0.00013 2.27910 A39 2.12657 0.00000 0.00000 0.00006 0.00006 2.12662 A40 1.91273 0.00000 0.00000 0.00000 0.00000 1.91273 A41 1.87727 0.00001 0.00000 0.00007 0.00007 1.87734 A42 2.27923 -0.00002 0.00000 -0.00013 -0.00013 2.27910 A43 2.12657 0.00000 0.00000 0.00006 0.00006 2.12662 D1 -0.47255 0.00002 0.00000 0.00003 0.00003 -0.47252 D2 3.08312 0.00001 0.00000 0.00029 0.00029 3.08341 D3 1.27064 0.00001 0.00000 -0.00006 -0.00006 1.27058 D4 1.48772 0.00001 0.00000 0.00001 0.00001 1.48774 D5 -1.23980 0.00000 0.00000 0.00027 0.00027 -1.23953 D6 -3.05228 0.00000 0.00000 -0.00007 -0.00007 -3.05235 D7 -2.66826 0.00001 0.00000 0.00001 0.00001 -2.66825 D8 0.88740 0.00000 0.00000 0.00027 0.00027 0.88767 D9 -0.92508 0.00000 0.00000 -0.00007 -0.00007 -0.92515 D10 0.47255 -0.00002 0.00000 -0.00003 -0.00003 0.47252 D11 -3.08312 -0.00001 0.00000 -0.00029 -0.00029 -3.08341 D12 -1.27064 -0.00001 0.00000 0.00006 0.00006 -1.27058 D13 -1.48772 -0.00001 0.00000 -0.00001 -0.00001 -1.48774 D14 1.23980 0.00000 0.00000 -0.00027 -0.00027 1.23953 D15 3.05228 0.00000 0.00000 0.00007 0.00007 3.05235 D16 2.66826 -0.00001 0.00000 -0.00001 -0.00001 2.66825 D17 -0.88740 0.00000 0.00000 -0.00027 -0.00027 -0.88767 D18 0.92508 0.00000 0.00000 0.00007 0.00007 0.92515 D19 0.31510 -0.00001 0.00000 -0.00002 -0.00002 0.31508 D20 -2.96429 -0.00001 0.00000 -0.00004 -0.00004 -2.96433 D21 3.04153 0.00000 0.00000 -0.00031 -0.00031 3.04122 D22 -0.23786 0.00000 0.00000 -0.00033 -0.00033 -0.23819 D23 -1.28374 0.00000 0.00000 0.00001 0.00001 -1.28373 D24 1.72005 0.00000 0.00000 -0.00001 -0.00001 1.72004 D25 -0.68037 0.00000 0.00000 -0.00001 -0.00001 -0.68038 D26 -2.60067 0.00000 0.00000 -0.00017 -0.00017 -2.60085 D27 1.57355 0.00000 0.00000 0.00006 0.00006 1.57360 D28 1.18787 0.00000 0.00000 0.00003 0.00003 1.18791 D29 -0.73243 0.00001 0.00000 -0.00013 -0.00013 -0.73256 D30 -2.84139 0.00001 0.00000 0.00009 0.00010 -2.84130 D31 -2.85415 0.00000 0.00000 0.00010 0.00010 -2.85405 D32 1.50873 0.00001 0.00000 -0.00006 -0.00006 1.50866 D33 -0.60024 0.00001 0.00000 0.00017 0.00017 -0.60007 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.00316 0.00000 0.00000 -0.00003 -0.00003 3.00313 D36 -3.00316 0.00000 0.00000 0.00003 0.00003 -3.00313 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.31510 0.00001 0.00000 0.00002 0.00002 -0.31508 D39 -3.04153 0.00000 0.00000 0.00031 0.00031 -3.04122 D40 1.28374 0.00000 0.00000 -0.00001 -0.00001 1.28373 D41 2.96429 0.00001 0.00000 0.00004 0.00004 2.96433 D42 0.23786 0.00000 0.00000 0.00033 0.00033 0.23819 D43 -1.72005 0.00000 0.00000 0.00001 0.00001 -1.72004 D44 0.68037 0.00000 0.00000 0.00001 0.00001 0.68038 D45 2.60067 0.00000 0.00000 0.00017 0.00017 2.60085 D46 -1.57355 0.00000 0.00000 -0.00006 -0.00006 -1.57360 D47 -1.18787 0.00000 0.00000 -0.00003 -0.00003 -1.18791 D48 0.73243 -0.00001 0.00000 0.00013 0.00013 0.73256 D49 2.84139 -0.00001 0.00000 -0.00009 -0.00010 2.84130 D50 2.85415 0.00000 0.00000 -0.00010 -0.00010 2.85405 D51 -1.50873 -0.00001 0.00000 0.00006 0.00006 -1.50866 D52 0.60024 -0.00001 0.00000 -0.00017 -0.00017 0.60007 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.80979 -0.00004 0.00000 -0.00093 -0.00093 -1.81072 D55 1.79259 -0.00004 0.00000 -0.00101 -0.00101 1.79158 D56 1.80979 0.00004 0.00000 0.00093 0.00093 1.81072 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.68081 0.00000 0.00000 -0.00008 -0.00008 -2.68089 D59 -1.79259 0.00004 0.00000 0.00101 0.00101 -1.79158 D60 2.68081 0.00000 0.00000 0.00008 0.00008 2.68089 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.75942 0.00001 0.00000 0.00024 0.00024 1.75966 D63 -1.36553 0.00001 0.00000 0.00018 0.00018 -1.36534 D64 -0.08615 0.00000 0.00000 -0.00010 -0.00010 -0.08625 D65 3.07209 -0.00001 0.00000 -0.00016 -0.00016 3.07193 D66 -2.80811 -0.00001 0.00000 -0.00032 -0.00032 -2.80844 D67 0.35012 -0.00001 0.00000 -0.00038 -0.00038 0.34974 D68 -1.75942 -0.00001 0.00000 -0.00024 -0.00024 -1.75966 D69 1.36553 -0.00001 0.00000 -0.00018 -0.00018 1.36534 D70 0.08615 0.00000 0.00000 0.00010 0.00010 0.08625 D71 -3.07209 0.00001 0.00000 0.00016 0.00016 -3.07193 D72 2.80811 0.00001 0.00000 0.00032 0.00032 2.80844 D73 -0.35012 0.00001 0.00000 0.00038 0.00038 -0.34974 D74 -0.14298 0.00000 0.00000 -0.00018 -0.00018 -0.14316 D75 3.01349 -0.00001 0.00000 -0.00023 -0.00023 3.01326 D76 0.14298 0.00000 0.00000 0.00018 0.00018 0.14316 D77 -3.01349 0.00001 0.00000 0.00023 0.00023 -3.01326 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 261 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sat May 28 11:38:10 2016.