Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74708/Gau-17705.inp -scrdir=/home/scan-user-1/run/74708/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17706. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4050238.cx1b/rwf --------------------------------------------------- # opt=(ts,modredundant) freq ram1 geom=connectivity --------------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- buta_diels_am1_631G_modred -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.49509 -0.41054 -1.42017 H 1.4545 -0.09009 -1.06679 H 0.37534 -0.35045 -2.48645 C -0.25912 -1.31221 -0.69656 H -1.01655 -1.88 -1.20682 C -0.25912 -1.31221 0.69656 H -1.01655 -1.88 1.20682 C 0.49509 -0.41054 1.42017 H 0.37534 -0.35045 2.48645 H 1.4545 -0.09009 1.06679 C -0.25912 1.52857 0.69329 H -1.18329 1.42495 1.22586 H 0.50894 2.06071 1.22334 C -0.25912 1.52857 -0.69329 H -1.18329 1.42495 -1.22586 H 0.50894 2.06071 -1.22334 The following ModRedundant input section has been read: B 8 11 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0715 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3804 estimate D2E/DX2 ! ! R4 R(1,14) 2.2039 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.4947 estimate D2E/DX2 ! ! R6 R(1,16) 2.4791 estimate D2E/DX2 ! ! R7 R(2,14) 2.3866 estimate D2E/DX2 ! ! R8 R(3,14) 2.6737 estimate D2E/DX2 ! ! R9 R(4,5) 1.0754 estimate D2E/DX2 ! ! R10 R(4,6) 1.3931 estimate D2E/DX2 ! ! R11 R(4,14) 2.8408 estimate D2E/DX2 ! ! R12 R(6,7) 1.0754 estimate D2E/DX2 ! ! R13 R(6,8) 1.3804 estimate D2E/DX2 ! ! R14 R(6,11) 2.8408 estimate D2E/DX2 ! ! R15 R(8,9) 1.0747 estimate D2E/DX2 ! ! R16 R(8,10) 1.0715 estimate D2E/DX2 ! ! R17 R(8,11) 2.2039 calc D2E/DXDY, step= 0.0026 ! ! R18 R(8,12) 2.4947 estimate D2E/DX2 ! ! R19 R(8,13) 2.4791 estimate D2E/DX2 ! ! R20 R(9,11) 2.6737 estimate D2E/DX2 ! ! R21 R(10,11) 2.3866 estimate D2E/DX2 ! ! R22 R(11,12) 1.0717 estimate D2E/DX2 ! ! R23 R(11,13) 1.0743 estimate D2E/DX2 ! ! R24 R(11,14) 1.3866 estimate D2E/DX2 ! ! R25 R(14,15) 1.0717 estimate D2E/DX2 ! ! R26 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.2228 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.778 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.8961 estimate D2E/DX2 ! ! A4 A(2,1,16) 70.7724 estimate D2E/DX2 ! ! A5 A(3,1,4) 119.7198 estimate D2E/DX2 ! ! A6 A(3,1,15) 87.775 estimate D2E/DX2 ! ! A7 A(3,1,16) 91.3558 estimate D2E/DX2 ! ! A8 A(4,1,15) 94.1392 estimate D2E/DX2 ! ! A9 A(4,1,16) 127.7755 estimate D2E/DX2 ! ! A10 A(15,1,16) 42.6223 estimate D2E/DX2 ! ! A11 A(1,4,5) 118.7496 estimate D2E/DX2 ! ! A12 A(1,4,6) 121.6149 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.3263 estimate D2E/DX2 ! ! A14 A(5,4,14) 121.9062 estimate D2E/DX2 ! ! A15 A(6,4,14) 89.934 estimate D2E/DX2 ! ! A16 A(4,6,7) 118.3263 estimate D2E/DX2 ! ! A17 A(4,6,8) 121.6149 estimate D2E/DX2 ! ! A18 A(4,6,11) 89.934 estimate D2E/DX2 ! ! A19 A(7,6,8) 118.7496 estimate D2E/DX2 ! ! A20 A(7,6,11) 121.9062 estimate D2E/DX2 ! ! A21 A(6,8,9) 119.7198 estimate D2E/DX2 ! ! A22 A(6,8,10) 120.778 estimate D2E/DX2 ! ! A23 A(6,8,12) 94.1392 estimate D2E/DX2 ! ! A24 A(6,8,13) 127.7755 estimate D2E/DX2 ! ! A25 A(9,8,10) 114.2228 estimate D2E/DX2 ! ! A26 A(9,8,12) 87.775 estimate D2E/DX2 ! ! A27 A(9,8,13) 91.3558 estimate D2E/DX2 ! ! A28 A(10,8,12) 110.8961 estimate D2E/DX2 ! ! A29 A(10,8,13) 70.7724 estimate D2E/DX2 ! ! A30 A(12,8,13) 42.6223 estimate D2E/DX2 ! ! A31 A(6,11,9) 45.2875 estimate D2E/DX2 ! ! A32 A(6,11,10) 47.2817 estimate D2E/DX2 ! ! A33 A(6,11,12) 84.4183 estimate D2E/DX2 ! ! A34 A(6,11,13) 119.6556 estimate D2E/DX2 ! ! A35 A(6,11,14) 90.066 estimate D2E/DX2 ! ! A36 A(8,11,14) 109.2573 estimate D2E/DX2 ! ! A37 A(9,11,10) 41.2384 estimate D2E/DX2 ! ! A38 A(9,11,12) 78.6611 estimate D2E/DX2 ! ! A39 A(9,11,13) 81.2312 estimate D2E/DX2 ! ! A40 A(9,11,14) 132.1185 estimate D2E/DX2 ! ! A41 A(10,11,12) 118.4137 estimate D2E/DX2 ! ! A42 A(10,11,13) 75.2496 estimate D2E/DX2 ! ! A43 A(10,11,14) 99.0037 estimate D2E/DX2 ! ! A44 A(12,11,13) 114.7874 estimate D2E/DX2 ! ! A45 A(12,11,14) 119.7992 estimate D2E/DX2 ! ! A46 A(13,11,14) 119.5649 estimate D2E/DX2 ! ! A47 A(1,14,11) 109.2573 estimate D2E/DX2 ! ! A48 A(2,14,3) 41.2384 estimate D2E/DX2 ! ! A49 A(2,14,4) 47.2817 estimate D2E/DX2 ! ! A50 A(2,14,11) 99.0037 estimate D2E/DX2 ! ! A51 A(2,14,15) 118.4137 estimate D2E/DX2 ! ! A52 A(2,14,16) 75.2496 estimate D2E/DX2 ! ! A53 A(3,14,4) 45.2875 estimate D2E/DX2 ! ! A54 A(3,14,11) 132.1185 estimate D2E/DX2 ! ! A55 A(3,14,15) 78.6611 estimate D2E/DX2 ! ! A56 A(3,14,16) 81.2312 estimate D2E/DX2 ! ! A57 A(4,14,11) 90.066 estimate D2E/DX2 ! ! A58 A(4,14,15) 84.4183 estimate D2E/DX2 ! ! A59 A(4,14,16) 119.6556 estimate D2E/DX2 ! ! A60 A(11,14,15) 119.7992 estimate D2E/DX2 ! ! A61 A(11,14,16) 119.5649 estimate D2E/DX2 ! ! A62 A(15,14,16) 114.7874 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -158.1126 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 35.1748 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -5.2556 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -171.9682 estimate D2E/DX2 ! ! D5 D(15,1,4,5) 84.5433 estimate D2E/DX2 ! ! D6 D(15,1,4,6) -82.1693 estimate D2E/DX2 ! ! D7 D(16,1,4,5) 113.2258 estimate D2E/DX2 ! ! D8 D(16,1,4,6) -53.4869 estimate D2E/DX2 ! ! D9 D(1,4,6,7) 166.7669 estimate D2E/DX2 ! ! D10 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D11 D(1,4,6,11) 39.9109 estimate D2E/DX2 ! ! D12 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D13 D(5,4,6,8) -166.7669 estimate D2E/DX2 ! ! D14 D(5,4,6,11) -126.856 estimate D2E/DX2 ! ! D15 D(14,4,6,7) 126.856 estimate D2E/DX2 ! ! D16 D(14,4,6,8) -39.9109 estimate D2E/DX2 ! ! D17 D(14,4,6,11) 0.0 estimate D2E/DX2 ! ! D18 D(5,4,14,2) -133.8304 estimate D2E/DX2 ! ! D19 D(5,4,14,3) -75.5737 estimate D2E/DX2 ! ! D20 D(5,4,14,11) 123.9331 estimate D2E/DX2 ! ! D21 D(5,4,14,15) 3.9848 estimate D2E/DX2 ! ! D22 D(5,4,14,16) -111.4257 estimate D2E/DX2 ! ! D23 D(6,4,14,2) 102.2365 estimate D2E/DX2 ! ! D24 D(6,4,14,3) 160.4933 estimate D2E/DX2 ! ! D25 D(6,4,14,11) 0.0 estimate D2E/DX2 ! ! D26 D(6,4,14,15) -119.9482 estimate D2E/DX2 ! ! D27 D(6,4,14,16) 124.6412 estimate D2E/DX2 ! ! D28 D(4,6,8,9) 171.9682 estimate D2E/DX2 ! ! D29 D(4,6,8,10) -35.1748 estimate D2E/DX2 ! ! D30 D(4,6,8,12) 82.1693 estimate D2E/DX2 ! ! D31 D(4,6,8,13) 53.4869 estimate D2E/DX2 ! ! D32 D(7,6,8,9) 5.2556 estimate D2E/DX2 ! ! D33 D(7,6,8,10) 158.1126 estimate D2E/DX2 ! ! D34 D(7,6,8,12) -84.5433 estimate D2E/DX2 ! ! D35 D(7,6,8,13) -113.2258 estimate D2E/DX2 ! ! D36 D(4,6,11,9) -160.4933 estimate D2E/DX2 ! ! D37 D(4,6,11,10) -102.2365 estimate D2E/DX2 ! ! D38 D(4,6,11,12) 119.9482 estimate D2E/DX2 ! ! D39 D(4,6,11,13) -124.6412 estimate D2E/DX2 ! ! D40 D(4,6,11,14) 0.0 estimate D2E/DX2 ! ! D41 D(7,6,11,9) 75.5737 estimate D2E/DX2 ! ! D42 D(7,6,11,10) 133.8304 estimate D2E/DX2 ! ! D43 D(7,6,11,12) -3.9848 estimate D2E/DX2 ! ! D44 D(7,6,11,13) 111.4257 estimate D2E/DX2 ! ! D45 D(7,6,11,14) -123.9331 estimate D2E/DX2 ! ! D46 D(6,11,14,1) -21.2534 estimate D2E/DX2 ! ! D47 D(6,11,14,2) -46.6324 estimate D2E/DX2 ! ! D48 D(6,11,14,3) -18.6576 estimate D2E/DX2 ! ! D49 D(6,11,14,4) 0.0 estimate D2E/DX2 ! ! D50 D(6,11,14,15) 83.6025 estimate D2E/DX2 ! ! D51 D(6,11,14,16) -124.7157 estimate D2E/DX2 ! ! D52 D(8,11,14,1) 0.0 estimate D2E/DX2 ! ! D53 D(8,11,14,2) -25.379 estimate D2E/DX2 ! ! D54 D(8,11,14,3) 2.5959 estimate D2E/DX2 ! ! D55 D(8,11,14,4) 21.2534 estimate D2E/DX2 ! ! D56 D(8,11,14,15) 104.8559 estimate D2E/DX2 ! ! D57 D(8,11,14,16) -103.4623 estimate D2E/DX2 ! ! D58 D(9,11,14,1) -2.5959 estimate D2E/DX2 ! ! D59 D(9,11,14,2) -27.9749 estimate D2E/DX2 ! ! D60 D(9,11,14,3) 0.0 estimate D2E/DX2 ! ! D61 D(9,11,14,4) 18.6576 estimate D2E/DX2 ! ! D62 D(9,11,14,15) 102.2601 estimate D2E/DX2 ! ! D63 D(9,11,14,16) -106.0581 estimate D2E/DX2 ! ! D64 D(10,11,14,1) 25.379 estimate D2E/DX2 ! ! D65 D(10,11,14,2) 0.0 estimate D2E/DX2 ! ! D66 D(10,11,14,3) 27.9749 estimate D2E/DX2 ! ! D67 D(10,11,14,4) 46.6324 estimate D2E/DX2 ! ! D68 D(10,11,14,15) 130.2349 estimate D2E/DX2 ! ! D69 D(10,11,14,16) -78.0833 estimate D2E/DX2 ! ! D70 D(12,11,14,1) -104.8559 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -130.2349 estimate D2E/DX2 ! ! D72 D(12,11,14,3) -102.2601 estimate D2E/DX2 ! ! D73 D(12,11,14,4) -83.6025 estimate D2E/DX2 ! ! D74 D(12,11,14,15) 0.0 estimate D2E/DX2 ! ! D75 D(12,11,14,16) 151.6818 estimate D2E/DX2 ! ! D76 D(13,11,14,1) 103.4623 estimate D2E/DX2 ! ! D77 D(13,11,14,2) 78.0833 estimate D2E/DX2 ! ! D78 D(13,11,14,3) 106.0581 estimate D2E/DX2 ! ! D79 D(13,11,14,4) 124.7157 estimate D2E/DX2 ! ! D80 D(13,11,14,15) -151.6818 estimate D2E/DX2 ! ! D81 D(13,11,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 0.495088 -0.410539 -1.420165 2 1 0 1.454496 -0.090085 -1.066791 3 1 0 0.375340 -0.350452 -2.486449 4 6 0 -0.259122 -1.312214 -0.696557 5 1 0 -1.016551 -1.879998 -1.206817 6 6 0 -0.259122 -1.312214 0.696557 7 1 0 -1.016551 -1.879998 1.206817 8 6 0 0.495088 -0.410539 1.420165 9 1 0 0.375340 -0.350452 2.486449 10 1 0 1.454496 -0.090085 1.066791 11 6 0 -0.259122 1.528566 0.693286 12 1 0 -1.183287 1.424945 1.225860 13 1 0 0.508942 2.060710 1.223341 14 6 0 -0.259122 1.528566 -0.693286 15 1 0 -1.183287 1.424945 -1.225860 16 1 0 0.508942 2.060710 -1.223341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071461 0.000000 3 H 1.074668 1.802165 0.000000 4 C 1.380384 2.137091 2.128671 0.000000 5 H 2.118934 3.054418 2.431939 1.075380 0.000000 6 C 2.421232 2.745812 3.385123 1.393114 2.125773 7 H 3.368293 3.805149 4.232858 2.125773 2.413634 8 C 2.840330 2.684791 3.908911 2.421232 3.368293 9 H 3.908911 3.722618 4.972898 3.385123 4.232858 10 H 2.684791 2.133582 3.722618 2.745812 3.805149 11 C 2.965744 2.941834 3.747528 3.162546 3.975223 12 H 3.631445 3.809129 4.400294 3.470131 4.107112 13 H 3.618755 3.280960 4.426522 3.956330 4.874626 14 C 2.203931 2.386634 2.673702 2.840782 3.529266 15 H 2.494734 3.046066 2.677767 2.937053 3.309201 16 H 2.479113 2.354676 2.725251 3.499148 4.225705 6 7 8 9 10 6 C 0.000000 7 H 1.075380 0.000000 8 C 1.380384 2.118934 0.000000 9 H 2.128671 2.431939 1.074668 0.000000 10 H 2.137091 3.054418 1.071461 1.802165 0.000000 11 C 2.840782 3.529266 2.203931 2.673702 2.386634 12 H 2.937053 3.309201 2.494734 2.677767 3.046066 13 H 3.499148 4.225705 2.479113 2.725251 2.354676 14 C 3.162546 3.975223 2.965744 3.747528 2.941834 15 H 3.470131 4.107112 3.631445 4.400294 3.809129 16 H 3.956330 4.874626 3.618755 4.426522 3.280960 11 12 13 14 15 11 C 0.000000 12 H 1.071659 0.000000 13 H 1.074271 1.807717 0.000000 14 C 1.386572 2.132590 2.132266 0.000000 15 H 2.132590 2.451720 3.044080 1.071659 0.000000 16 H 2.132266 3.044080 2.446682 1.074271 1.807717 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 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 -0.495088 -0.410539 1.420165 2 1 0 -1.454496 -0.090085 1.066791 3 1 0 -0.375340 -0.350452 2.486449 4 6 0 0.259122 -1.312214 0.696557 5 1 0 1.016551 -1.879998 1.206817 6 6 0 0.259122 -1.312214 -0.696557 7 1 0 1.016551 -1.879998 -1.206817 8 6 0 -0.495088 -0.410539 -1.420165 9 1 0 -0.375340 -0.350452 -2.486449 10 1 0 -1.454496 -0.090085 -1.066791 11 6 0 0.259122 1.528566 -0.693286 12 1 0 1.183287 1.424945 -1.225860 13 1 0 -0.508942 2.060710 -1.223341 14 6 0 0.259122 1.528566 0.693286 15 1 0 1.183287 1.424945 1.225860 16 1 0 -0.508942 2.060710 1.223341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4242143 3.5969436 2.3298450 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4280925997 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 17 17 NBsUse= 34 1.00D-04 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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") 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=6.61D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.118528452620 A.U. after 13 cycles Convg = 0.7216D-08 -V/T = 1.0055 ********************************************************************** 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") Virtual (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 -- -1.36305 -1.18748 -1.11131 -0.90053 -0.81930 Alpha occ. eigenvalues -- -0.69360 -0.62225 -0.58464 -0.53676 -0.51411 Alpha occ. eigenvalues -- -0.50118 -0.46497 -0.45660 -0.44300 -0.43053 Alpha occ. eigenvalues -- -0.33114 -0.32409 Alpha virt. eigenvalues -- 0.01763 0.03118 0.10169 0.15758 0.15966 Alpha virt. eigenvalues -- 0.16352 0.16950 0.17563 0.17788 0.19123 Alpha virt. eigenvalues -- 0.19391 0.19655 0.20599 0.20817 0.20854 Alpha virt. eigenvalues -- 0.21831 0.22277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171363 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892014 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.899334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155924 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.881794 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155924 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.881794 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.171363 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.899334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892014 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.208966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897126 0.000000 0.000000 0.000000 14 C 0.000000 4.208966 0.000000 0.000000 15 H 0.000000 0.000000 0.893479 0.000000 16 H 0.000000 0.000000 0.000000 0.897126 Mulliken atomic charges: 1 1 C -0.171363 2 H 0.107986 3 H 0.100666 4 C -0.155924 5 H 0.118206 6 C -0.155924 7 H 0.118206 8 C -0.171363 9 H 0.100666 10 H 0.107986 11 C -0.208966 12 H 0.106521 13 H 0.102874 14 C -0.208966 15 H 0.106521 16 H 0.102874 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037288 4 C -0.037717 6 C -0.037717 8 C 0.037288 11 C 0.000429 14 C 0.000429 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0672 Y= 0.5697 Z= 0.0000 Tot= 0.5736 N-N= 1.414280925997D+02 E-N=-2.385914011531D+02 KE=-2.145864171479D+01 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 -0.010123331 -0.023284581 0.009482422 2 1 0.017230863 0.010393713 0.008771030 3 1 -0.005090970 0.004562733 -0.017314306 4 6 0.011824285 0.022170233 -0.013462808 5 1 -0.013212389 -0.012339409 -0.008896668 6 6 0.011824285 0.022170233 0.013462808 7 1 -0.013212389 -0.012339409 0.008896668 8 6 -0.010123331 -0.023284581 -0.009482422 9 1 -0.005090970 0.004562733 0.017314306 10 1 0.017230863 0.010393713 -0.008771030 11 6 -0.001249358 0.003821741 -0.037854268 12 1 -0.015812209 -0.008706157 0.010904216 13 1 0.016433109 0.003381727 0.010208124 14 6 -0.001249358 0.003821741 0.037854268 15 1 -0.015812209 -0.008706157 -0.010904216 16 1 0.016433109 0.003381727 -0.010208124 ------------------------------------------------------------------- Cartesian Forces: Max 0.037854268 RMS 0.014521593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020042380 RMS 0.004814486 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011338 RMS(Int)= 0.00033022 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494989 -0.410133 -1.419931 2 1 0 1.454504 -0.089891 -1.066617 3 1 0 0.375303 -0.350315 -2.486433 4 6 0 -0.259175 -1.312116 -0.696434 5 1 0 -1.016576 -1.879936 -1.206695 6 6 0 -0.259154 -1.312254 0.696617 7 1 0 -1.016563 -1.880060 1.206882 8 6 0 0.495099 -0.410616 1.420160 9 1 0 0.375379 -0.350515 2.486440 10 1 0 1.454508 -0.090179 1.066746 11 6 0 -0.259097 1.528433 0.693182 12 1 0 -1.183280 1.424827 1.225773 13 1 0 0.508960 2.060613 1.223226 14 6 0 -0.259059 1.528395 -0.693453 15 1 0 -1.183366 1.424868 -1.226005 16 1 0 0.509094 2.060746 -1.223459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071473 0.000000 3 H 1.074863 1.802324 0.000000 4 C 1.380501 2.137186 2.128784 0.000000 5 H 2.119108 3.054525 2.432036 1.075380 0.000000 6 C 2.421225 2.745868 3.385214 1.393052 2.125688 7 H 3.368326 3.805217 4.232965 2.125750 2.413577 8 C 2.840091 2.684657 3.908895 2.421074 3.368149 9 H 3.908656 3.722452 4.972873 3.384970 4.232719 10 H 2.684513 2.133363 3.722558 2.745659 3.804999 11 C 2.965119 2.941478 3.747280 3.162238 3.974957 12 H 3.630897 3.808849 4.400089 3.469828 4.106842 13 H 3.618157 3.280564 4.426286 3.956061 4.874392 14 C 2.203236 2.386294 2.673339 2.840512 3.529018 15 H 2.494336 3.046023 2.677574 2.936946 3.309066 16 H 2.478718 2.354493 2.725109 3.499170 4.225746 6 7 8 9 10 6 C 0.000000 7 H 1.075380 0.000000 8 C 1.380349 2.118932 0.000000 9 H 2.128623 2.431929 1.074661 0.000000 10 H 2.137077 3.054424 1.071470 1.802172 0.000000 11 C 2.840689 3.529230 2.203910 2.673720 2.386608 12 H 2.936942 3.309143 2.494713 2.677785 3.046056 13 H 3.499078 4.225682 2.479102 2.725268 2.354666 14 C 3.162528 3.975254 2.965784 3.747603 2.941835 15 H 3.470228 4.107226 3.631588 4.400444 3.809259 16 H 3.956517 4.874848 3.618915 4.426670 3.281055 11 12 13 14 15 11 C 0.000000 12 H 1.071682 0.000000 13 H 1.074278 1.807735 0.000000 14 C 1.386634 2.132684 2.132315 0.000000 15 H 2.132668 2.451778 3.044153 1.071761 0.000000 16 H 2.132366 3.044218 2.446685 1.074413 1.807974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418194 -1.420351 0.487036 2 1 0 -0.116911 -1.066694 1.452547 3 1 0 -0.354995 -2.486794 0.368570 4 6 0 -1.306166 -0.697782 -0.284445 5 1 0 -1.858728 -1.208633 -1.052657 6 6 0 -1.307714 0.695268 -0.284482 7 1 0 -1.861294 1.204943 -1.052742 8 6 0 -0.421552 1.419738 0.487025 9 1 0 -0.360227 2.486076 0.368446 10 1 0 -0.119357 1.066668 1.452461 11 6 0 1.532443 0.694708 -0.229532 12 1 0 1.446177 1.227176 -1.155565 13 1 0 2.049145 1.225306 0.548645 14 6 0 1.533807 -0.691926 -0.229440 15 1 0 1.448699 -1.224600 -1.155554 16 1 0 2.051751 -1.221378 0.548878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4245560 3.5973954 2.3301279 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4304597589 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.118527372434 A.U. after 17 cycles Convg = 0.4684D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010171642 -0.023283562 0.009373122 2 1 0.017228839 0.010372189 0.008760477 3 1 -0.005074080 0.004564593 -0.017174429 4 6 0.011833576 0.022190587 -0.013472791 5 1 -0.013199029 -0.012333348 -0.008911485 6 6 0.011773302 0.022112462 0.013395575 7 1 -0.013208412 -0.012344328 0.008899327 8 6 -0.010092067 -0.023141090 -0.009440985 9 1 -0.005086149 0.004563710 0.017322224 10 1 0.017233168 0.010380271 -0.008763626 11 6 -0.001230126 0.003752380 -0.037793562 12 1 -0.015800089 -0.008692933 0.010887827 13 1 0.016423408 0.003389234 0.010201488 14 6 -0.001229125 0.003799732 0.037743695 15 1 -0.015745664 -0.008676531 -0.010868708 16 1 0.016344090 0.003346634 -0.010158151 ------------------------------------------------------------------- Cartesian Forces: Max 0.037793562 RMS 0.014491428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020043486 RMS 0.004807099 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011338 RMS(Int)= 0.00033022 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495099 -0.410616 -1.420160 2 1 0 1.454508 -0.090179 -1.066746 3 1 0 0.375379 -0.350515 -2.486440 4 6 0 -0.259154 -1.312254 -0.696617 5 1 0 -1.016563 -1.880060 -1.206882 6 6 0 -0.259175 -1.312116 0.696434 7 1 0 -1.016576 -1.879936 1.206695 8 6 0 0.494989 -0.410133 1.419931 9 1 0 0.375303 -0.350315 2.486433 10 1 0 1.454504 -0.089891 1.066617 11 6 0 -0.259059 1.528395 0.693453 12 1 0 -1.183366 1.424868 1.226005 13 1 0 0.509094 2.060746 1.223459 14 6 0 -0.259097 1.528433 -0.693182 15 1 0 -1.183280 1.424827 -1.225773 16 1 0 0.508960 2.060613 -1.223226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071470 0.000000 3 H 1.074661 1.802172 0.000000 4 C 1.380349 2.137077 2.128623 0.000000 5 H 2.118932 3.054424 2.431929 1.075380 0.000000 6 C 2.421074 2.745659 3.384970 1.393052 2.125750 7 H 3.368149 3.804999 4.232719 2.125688 2.413577 8 C 2.840091 2.684513 3.908656 2.421225 3.368326 9 H 3.908895 3.722558 4.972873 3.385214 4.232965 10 H 2.684657 2.133363 3.722452 2.745868 3.805217 11 C 2.965784 2.941835 3.747603 3.162528 3.975254 12 H 3.631588 3.809259 4.400444 3.470228 4.107226 13 H 3.618915 3.281055 4.426670 3.956517 4.874848 14 C 2.203910 2.386608 2.673720 2.840689 3.529230 15 H 2.494713 3.046056 2.677785 2.936942 3.309143 16 H 2.479102 2.354666 2.725268 3.499078 4.225682 6 7 8 9 10 6 C 0.000000 7 H 1.075380 0.000000 8 C 1.380501 2.119108 0.000000 9 H 2.128784 2.432036 1.074863 0.000000 10 H 2.137186 3.054525 1.071473 1.802324 0.000000 11 C 2.840512 3.529018 2.203236 2.673339 2.386294 12 H 2.936946 3.309066 2.494336 2.677574 3.046023 13 H 3.499170 4.225746 2.478718 2.725109 2.354493 14 C 3.162238 3.974957 2.965119 3.747280 2.941478 15 H 3.469828 4.106842 3.630897 4.400089 3.808849 16 H 3.956061 4.874392 3.618157 4.426286 3.280564 11 12 13 14 15 11 C 0.000000 12 H 1.071761 0.000000 13 H 1.074413 1.807974 0.000000 14 C 1.386634 2.132668 2.132366 0.000000 15 H 2.132684 2.451778 3.044218 1.071682 0.000000 16 H 2.132315 3.044153 2.446685 1.074278 1.807735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421552 -1.419738 0.487025 2 1 0 -0.119357 -1.066668 1.452461 3 1 0 -0.360227 -2.486076 0.368446 4 6 0 -1.307714 -0.695268 -0.284482 5 1 0 -1.861294 -1.204943 -1.052742 6 6 0 -1.306166 0.697782 -0.284445 7 1 0 -1.858728 1.208633 -1.052657 8 6 0 -0.418194 1.420351 0.487036 9 1 0 -0.354995 2.486794 0.368570 10 1 0 -0.116911 1.066694 1.452547 11 6 0 1.533807 0.691926 -0.229440 12 1 0 1.448699 1.224600 -1.155554 13 1 0 2.051751 1.221378 0.548878 14 6 0 1.532443 -0.694708 -0.229532 15 1 0 1.446177 -1.227176 -1.155565 16 1 0 2.049145 -1.225306 0.548645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4245560 3.5973954 2.3301279 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4304597589 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.118527372434 A.U. after 10 cycles Convg = 0.6401D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010092066 -0.023141098 0.009440984 2 1 0.017233167 0.010380273 0.008763626 3 1 -0.005086149 0.004563711 -0.017322223 4 6 0.011773304 0.022112467 -0.013395579 5 1 -0.013208411 -0.012344330 -0.008899327 6 6 0.011833578 0.022190584 0.013472794 7 1 -0.013199030 -0.012333346 0.008911485 8 6 -0.010171643 -0.023283563 -0.009373123 9 1 -0.005074080 0.004564593 0.017174429 10 1 0.017228839 0.010372188 -0.008760477 11 6 -0.001229126 0.003799736 -0.037743699 12 1 -0.015745663 -0.008676533 0.010868708 13 1 0.016344091 0.003346633 0.010158150 14 6 -0.001230128 0.003752384 0.037793567 15 1 -0.015800090 -0.008692933 -0.010887827 16 1 0.016423408 0.003389233 -0.010201489 ------------------------------------------------------------------- Cartesian Forces: Max 0.037793567 RMS 0.014491429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020043487 RMS 0.004807099 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02467 0.00778 0.01776 0.02352 0.02610 Eigenvalues --- 0.02938 0.03679 0.04249 0.04452 0.04719 Eigenvalues --- 0.04999 0.05370 0.05415 0.05577 0.05793 Eigenvalues --- 0.05916 0.06208 0.06802 0.07621 0.08353 Eigenvalues --- 0.09176 0.09615 0.09988 0.11860 0.12828 Eigenvalues --- 0.13232 0.13295 0.16775 0.27404 0.27567 Eigenvalues --- 0.30008 0.30315 0.31005 0.31033 0.31803 Eigenvalues --- 0.32099 0.36559 0.36560 0.36965 0.38484 Eigenvalues --- 0.42093 0.47431 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R20 R6 1 0.35137 0.35017 0.22928 0.22876 0.21432 R19 R5 R18 R11 R14 1 0.21249 0.21006 0.20786 0.17721 0.17689 RFO step: Lambda0=3.458997467D-03 Lambda=-1.23152410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.01561230 RMS(Int)= 0.00023518 Iteration 2 RMS(Cart)= 0.00015323 RMS(Int)= 0.00013026 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02477 0.01562 0.00000 0.03836 0.03818 2.06295 R2 2.03083 0.01269 0.00000 0.03211 0.03193 2.06275 R3 2.60855 -0.00519 0.00000 0.01223 0.01203 2.62058 R4 4.16483 -0.00022 0.00000 -0.10144 -0.10178 4.06305 R5 4.71436 0.00203 0.00000 -0.06492 -0.06467 4.64970 R6 4.68485 0.00363 0.00000 -0.06644 -0.06629 4.61856 R7 4.51009 0.00096 0.00000 -0.04252 -0.04223 4.46785 R8 5.05257 0.00484 0.00000 -0.06263 -0.06249 4.99007 R9 2.03217 0.02004 0.00000 0.03880 0.03880 2.07098 R10 2.63260 0.01702 0.00000 0.01389 0.01384 2.64645 R11 5.36830 -0.00457 0.00000 -0.08960 -0.08967 5.27863 R12 2.03217 0.02004 0.00000 0.03874 0.03874 2.07091 R13 2.60855 -0.00519 0.00000 0.01204 0.01184 2.62039 R14 5.36830 -0.00457 0.00000 -0.09015 -0.09021 5.27809 R15 2.03083 0.01269 0.00000 0.03209 0.03190 2.06273 R16 2.02477 0.01562 0.00000 0.03838 0.03821 2.06298 R17 4.16483 -0.00022 0.00000 -0.10296 -0.10330 4.06152 R18 4.71436 0.00203 0.00000 -0.06530 -0.06505 4.64932 R19 4.68485 0.00363 0.00000 -0.06698 -0.06683 4.61801 R20 5.05257 0.00484 0.00000 -0.06406 -0.06393 4.98864 R21 4.51009 0.00096 0.00000 -0.04246 -0.04216 4.46792 R22 2.02514 0.01665 0.00000 0.03460 0.03440 2.05955 R23 2.03008 0.01457 0.00000 0.03456 0.03437 2.06445 R24 2.62024 -0.01234 0.00000 0.00355 0.00360 2.62384 R25 2.02514 0.01665 0.00000 0.03461 0.03441 2.05956 R26 2.03008 0.01457 0.00000 0.03455 0.03436 2.06443 A1 1.99356 0.00011 0.00000 0.00404 0.00400 1.99756 A2 2.10797 0.00033 0.00000 -0.00116 -0.00127 2.10670 A3 1.93550 0.00122 0.00000 0.03263 0.03264 1.96814 A4 1.23521 -0.00356 0.00000 0.00928 0.00903 1.24424 A5 2.08950 0.00158 0.00000 -0.01107 -0.01109 2.07841 A6 1.53196 -0.00312 0.00000 -0.00296 -0.00309 1.52888 A7 1.59446 -0.00392 0.00000 0.00115 0.00114 1.59560 A8 1.64304 -0.00238 0.00000 -0.01304 -0.01315 1.62989 A9 2.23010 0.00267 0.00000 0.01092 0.01114 2.24124 A10 0.74390 0.00560 0.00000 0.02525 0.02554 0.76944 A11 2.07257 0.00083 0.00000 0.00584 0.00597 2.07854 A12 2.12258 -0.00191 0.00000 -0.01030 -0.01035 2.11223 A13 2.06518 0.00119 0.00000 0.00699 0.00682 2.07200 A14 2.12766 0.00149 0.00000 0.01319 0.01329 2.14096 A15 1.56964 -0.00274 0.00000 -0.00127 -0.00128 1.56837 A16 2.06518 0.00119 0.00000 0.00698 0.00681 2.07199 A17 2.12258 -0.00191 0.00000 -0.01026 -0.01030 2.11228 A18 1.56964 -0.00274 0.00000 -0.00069 -0.00070 1.56894 A19 2.07257 0.00083 0.00000 0.00579 0.00593 2.07850 A20 2.12766 0.00149 0.00000 0.01291 0.01302 2.14068 A21 2.08950 0.00158 0.00000 -0.01155 -0.01158 2.07793 A22 2.10797 0.00033 0.00000 -0.00124 -0.00135 2.10662 A23 1.64304 -0.00238 0.00000 -0.01270 -0.01281 1.63023 A24 2.23010 0.00267 0.00000 0.01144 0.01165 2.24176 A25 1.99356 0.00011 0.00000 0.00407 0.00402 1.99758 A26 1.53196 -0.00312 0.00000 -0.00305 -0.00317 1.52879 A27 1.59446 -0.00392 0.00000 0.00123 0.00123 1.59569 A28 1.93550 0.00122 0.00000 0.03341 0.03342 1.96892 A29 1.23521 -0.00356 0.00000 0.00991 0.00966 1.24487 A30 0.74390 0.00560 0.00000 0.02536 0.02565 0.76955 A31 0.79042 0.00170 0.00000 0.01776 0.01792 0.80833 A32 0.82522 0.00252 0.00000 0.02318 0.02334 0.84857 A33 1.47338 -0.00333 0.00000 -0.00243 -0.00256 1.47082 A34 2.08838 -0.00200 0.00000 0.01775 0.01789 2.10627 A35 1.57195 0.00274 0.00000 0.00090 0.00091 1.57286 A36 1.90690 0.00198 0.00000 0.00556 0.00563 1.91253 A37 0.71975 0.00483 0.00000 0.02353 0.02371 0.74346 A38 1.37290 -0.00366 0.00000 -0.00101 -0.00112 1.37177 A39 1.41775 -0.00338 0.00000 0.00234 0.00230 1.42005 A40 2.30590 0.00447 0.00000 0.01683 0.01699 2.32289 A41 2.06671 0.00064 0.00000 0.02157 0.02162 2.08833 A42 1.31335 -0.00298 0.00000 -0.00257 -0.00259 1.31076 A43 1.72794 -0.00048 0.00000 -0.00505 -0.00521 1.72273 A44 2.00342 0.00022 0.00000 0.00428 0.00415 2.00757 A45 2.09089 0.00072 0.00000 -0.00284 -0.00282 2.08807 A46 2.08680 0.00025 0.00000 -0.00925 -0.00929 2.07751 A47 1.90690 0.00198 0.00000 0.00583 0.00590 1.91280 A48 0.71975 0.00483 0.00000 0.02336 0.02355 0.74329 A49 0.82522 0.00252 0.00000 0.02316 0.02333 0.84855 A50 1.72794 -0.00048 0.00000 -0.00478 -0.00494 1.72300 A51 2.06671 0.00064 0.00000 0.02099 0.02105 2.08776 A52 1.31335 -0.00298 0.00000 -0.00293 -0.00295 1.31040 A53 0.79042 0.00170 0.00000 0.01777 0.01792 0.80834 A54 2.30590 0.00447 0.00000 0.01699 0.01714 2.32304 A55 1.37290 -0.00366 0.00000 -0.00141 -0.00152 1.37138 A56 1.41775 -0.00338 0.00000 0.00185 0.00181 1.41956 A57 1.57195 0.00274 0.00000 0.00107 0.00107 1.57302 A58 1.47338 -0.00333 0.00000 -0.00284 -0.00298 1.47040 A59 2.08838 -0.00200 0.00000 0.01734 0.01748 2.10586 A60 2.09089 0.00072 0.00000 -0.00268 -0.00265 2.08824 A61 2.08680 0.00025 0.00000 -0.00898 -0.00902 2.07778 A62 2.00342 0.00022 0.00000 0.00417 0.00404 2.00746 D1 -2.75959 -0.00164 0.00000 0.02974 0.02955 -2.73004 D2 0.61392 -0.00236 0.00000 0.01617 0.01610 0.63002 D3 -0.09173 0.00327 0.00000 0.01100 0.01091 -0.08082 D4 -3.00141 0.00255 0.00000 -0.00257 -0.00253 -3.00395 D5 1.47556 -0.00159 0.00000 -0.00063 -0.00071 1.47485 D6 -1.43413 -0.00230 0.00000 -0.01420 -0.01415 -1.44828 D7 1.97616 0.00151 0.00000 0.01140 0.01140 1.98756 D8 -0.93352 0.00079 0.00000 -0.00217 -0.00204 -0.93556 D9 2.91063 0.00067 0.00000 0.01343 0.01335 2.92398 D10 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D11 0.69658 0.00024 0.00000 -0.00448 -0.00475 0.69183 D12 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D13 -2.91063 -0.00067 0.00000 -0.01331 -0.01323 -2.92386 D14 -2.21405 -0.00043 0.00000 -0.01786 -0.01804 -2.23210 D15 2.21405 0.00043 0.00000 0.01790 0.01809 2.23214 D16 -0.69658 -0.00024 0.00000 0.00454 0.00481 -0.69177 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 -2.33578 -0.00369 0.00000 0.00110 0.00122 -2.33456 D19 -1.31901 0.00119 0.00000 0.01365 0.01379 -1.30522 D20 2.16304 0.00006 0.00000 0.01329 0.01332 2.17636 D21 0.06955 -0.00055 0.00000 0.01595 0.01594 0.08549 D22 -1.94475 0.00147 0.00000 0.00995 0.01006 -1.93469 D23 1.78436 -0.00375 0.00000 -0.01218 -0.01209 1.77228 D24 2.80114 0.00113 0.00000 0.00037 0.00048 2.80162 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D26 -2.09349 -0.00060 0.00000 0.00267 0.00263 -2.09086 D27 2.17540 0.00141 0.00000 -0.00333 -0.00325 2.17215 D28 3.00141 -0.00255 0.00000 0.00309 0.00306 3.00447 D29 -0.61392 0.00236 0.00000 -0.01688 -0.01680 -0.63072 D30 1.43413 0.00230 0.00000 0.01466 0.01462 1.44874 D31 0.93352 -0.00079 0.00000 0.00258 0.00246 0.93598 D32 0.09173 -0.00327 0.00000 -0.01047 -0.01037 0.08135 D33 2.75959 0.00164 0.00000 -0.03044 -0.03024 2.72935 D34 -1.47556 0.00159 0.00000 0.00111 0.00118 -1.47438 D35 -1.97616 -0.00151 0.00000 -0.01098 -0.01097 -1.98714 D36 -2.80114 -0.00113 0.00000 -0.00036 -0.00048 -2.80161 D37 -1.78436 0.00375 0.00000 0.01242 0.01232 -1.77204 D38 2.09349 0.00060 0.00000 -0.00282 -0.00278 2.09071 D39 -2.17540 -0.00141 0.00000 0.00363 0.00356 -2.17184 D40 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D41 1.31901 -0.00119 0.00000 -0.01396 -0.01410 1.30491 D42 2.33578 0.00369 0.00000 -0.00118 -0.00130 2.33448 D43 -0.06955 0.00055 0.00000 -0.01641 -0.01641 -0.08596 D44 1.94475 -0.00147 0.00000 -0.00996 -0.01006 1.93468 D45 -2.16304 -0.00006 0.00000 -0.01359 -0.01361 -2.17665 D46 -0.37094 -0.00008 0.00000 -0.01249 -0.01270 -0.38364 D47 -0.81389 -0.00324 0.00000 -0.02464 -0.02477 -0.83866 D48 -0.32564 -0.00086 0.00000 -0.01080 -0.01096 -0.33660 D49 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D50 1.45914 -0.00231 0.00000 -0.00251 -0.00266 1.45648 D51 -2.17670 0.00044 0.00000 -0.01828 -0.01836 -2.19506 D52 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D53 -0.44295 -0.00316 0.00000 -0.01214 -0.01205 -0.45500 D54 0.04531 -0.00077 0.00000 0.00171 0.00176 0.04707 D55 0.37094 0.00008 0.00000 0.01250 0.01272 0.38366 D56 1.83008 -0.00223 0.00000 0.01000 0.01006 1.84014 D57 -1.80576 0.00053 0.00000 -0.00577 -0.00564 -1.81140 D58 -0.04531 0.00077 0.00000 -0.00177 -0.00182 -0.04712 D59 -0.48825 -0.00238 0.00000 -0.01393 -0.01389 -0.50214 D60 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D61 0.32564 0.00086 0.00000 0.01071 0.01088 0.33651 D62 1.78477 -0.00145 0.00000 0.00821 0.00823 1.79300 D63 -1.85106 0.00130 0.00000 -0.00756 -0.00748 -1.85855 D64 0.44295 0.00316 0.00000 0.01217 0.01208 0.45503 D65 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D66 0.48825 0.00238 0.00000 0.01386 0.01382 0.50208 D67 0.81389 0.00324 0.00000 0.02465 0.02478 0.83867 D68 2.27303 0.00093 0.00000 0.02215 0.02213 2.29515 D69 -1.36281 0.00369 0.00000 0.00638 0.00642 -1.35639 D70 -1.83008 0.00223 0.00000 -0.01038 -0.01044 -1.84052 D71 -2.27303 -0.00093 0.00000 -0.02254 -0.02252 -2.29555 D72 -1.78477 0.00145 0.00000 -0.00869 -0.00871 -1.79348 D73 -1.45914 0.00231 0.00000 0.00210 0.00225 -1.45689 D74 0.00000 0.00000 0.00000 -0.00040 -0.00040 -0.00040 D75 2.64735 0.00275 0.00000 -0.01617 -0.01611 2.63124 D76 1.80576 -0.00053 0.00000 0.00606 0.00594 1.81169 D77 1.36281 -0.00369 0.00000 -0.00610 -0.00614 1.35667 D78 1.85106 -0.00130 0.00000 0.00775 0.00767 1.85874 D79 2.17670 -0.00044 0.00000 0.01854 0.01863 2.19533 D80 -2.64735 -0.00275 0.00000 0.01604 0.01598 -2.63137 D81 0.00000 0.00000 0.00000 0.00027 0.00027 0.00027 Item Value Threshold Converged? Maximum Force 0.020042 0.000450 NO RMS Force 0.004814 0.000300 NO Maximum Displacement 0.060801 0.001800 NO RMS Displacement 0.015577 0.001200 NO Predicted change in Energy=-4.235174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493295 -0.386785 -1.415115 2 1 0 1.475285 -0.077055 -1.052487 3 1 0 0.372322 -0.327531 -2.498333 4 6 0 -0.270823 -1.296840 -0.700275 5 1 0 -1.033169 -1.882230 -1.226749 6 6 0 -0.270845 -1.296586 0.700165 7 1 0 -1.033157 -1.881810 1.226803 8 6 0 0.493114 -0.386310 1.414704 9 1 0 0.372063 -0.327438 2.497924 10 1 0 1.475389 -0.077177 1.052298 11 6 0 -0.252578 1.496391 0.694481 12 1 0 -1.194401 1.394862 1.233430 13 1 0 0.525933 2.049817 1.224674 14 6 0 -0.252571 1.496425 -0.693994 15 1 0 -1.194262 1.394552 -1.233119 16 1 0 0.525974 2.049580 -1.224407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091666 0.000000 3 H 1.091562 1.835684 0.000000 4 C 1.386749 2.158893 2.141543 0.000000 5 H 2.145211 3.095378 2.451412 1.095914 0.000000 6 C 2.426119 2.758263 3.403398 1.400440 2.153396 7 H 3.397776 3.839868 4.274084 2.153363 2.453552 8 C 2.829819 2.673449 3.915342 2.426067 3.397733 9 H 3.915366 3.726286 4.996257 3.403163 4.273785 10 H 2.673666 2.104785 3.726448 2.758322 3.839939 11 C 2.924563 2.917729 3.729780 3.122150 3.964282 12 H 3.610730 3.810405 4.398558 3.440563 4.100952 13 H 3.592573 3.257349 4.419974 3.942127 4.888893 14 C 2.150072 2.364285 2.640634 2.793332 3.508343 15 H 2.460514 3.053643 2.649627 2.894867 3.280746 16 H 2.444036 2.335236 2.701325 3.479674 4.229665 6 7 8 9 10 6 C 0.000000 7 H 1.095881 0.000000 8 C 1.386651 2.145071 0.000000 9 H 2.141148 2.450808 1.091551 0.000000 10 H 2.158770 3.095150 1.091680 1.835700 0.000000 11 C 2.793043 3.507836 2.149265 2.639874 2.364322 12 H 2.895034 3.280643 2.460313 2.649354 3.054093 13 H 3.479710 4.229475 2.443748 2.701145 2.335655 14 C 3.121686 3.963742 2.923584 3.728939 2.917465 15 H 3.439842 4.100210 3.609664 4.397648 3.810007 16 H 3.941539 4.888267 3.591594 4.419237 3.256972 11 12 13 14 15 11 C 0.000000 12 H 1.089865 0.000000 13 H 1.092457 1.840813 0.000000 14 C 1.388475 2.147632 2.143268 0.000000 15 H 2.147739 2.466549 3.070699 1.089870 0.000000 16 H 2.143430 3.070718 2.449081 1.092452 1.840747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393867 -1.414575 0.492012 2 1 0 -0.090305 -1.052508 1.476132 3 1 0 -0.335411 -2.497870 0.371330 4 6 0 -1.297614 -0.698299 -0.278222 5 1 0 -1.878575 -1.223821 -1.044603 6 6 0 -1.295262 0.702139 -0.278092 7 1 0 -1.874479 1.229728 -1.044325 8 6 0 -0.389152 1.415239 0.492139 9 1 0 -0.327834 2.498381 0.371608 10 1 0 -0.087275 1.052275 1.476461 11 6 0 1.497514 0.692269 -0.240762 12 1 0 1.403223 1.231460 -1.183199 13 1 0 2.046407 1.221556 0.541564 14 6 0 1.495468 -0.696205 -0.240904 15 1 0 1.399218 -1.235085 -1.183327 16 1 0 2.042501 -1.227522 0.541341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4098225 3.6953345 2.3750349 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5516607570 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.114062792750 A.U. after 12 cycles Convg = 0.5013D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003990054 -0.010211477 0.005193688 2 1 0.005150074 0.003323701 0.002682632 3 1 -0.002423551 0.003762777 -0.004819837 4 6 0.002586342 0.012261372 0.000788266 5 1 -0.002005215 -0.003612907 -0.001259156 6 6 0.002512644 0.012169577 -0.000916461 7 1 -0.002029545 -0.003628931 0.001266979 8 6 -0.003887876 -0.010179984 -0.005081881 9 1 -0.002410354 0.003799831 0.004852851 10 1 0.005144708 0.003346126 -0.002684347 11 6 -0.000164779 -0.000114193 -0.013670017 12 1 -0.004565710 -0.004626143 0.004092672 13 1 0.005411453 -0.000772199 0.003961334 14 6 -0.000177034 -0.000127280 0.013609375 15 1 -0.004563254 -0.004620891 -0.004075624 16 1 0.005412152 -0.000769381 -0.003940475 ------------------------------------------------------------------- Cartesian Forces: Max 0.013670017 RMS 0.005400301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006151571 RMS 0.001597228 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02840 0.00799 0.01775 0.02319 0.02580 Eigenvalues --- 0.02945 0.03469 0.04244 0.04399 0.04730 Eigenvalues --- 0.04998 0.05022 0.05393 0.05576 0.05813 Eigenvalues --- 0.05930 0.06184 0.06701 0.07568 0.08376 Eigenvalues --- 0.09168 0.09605 0.09958 0.11792 0.12785 Eigenvalues --- 0.13148 0.13215 0.16814 0.27196 0.27409 Eigenvalues --- 0.29849 0.30089 0.30332 0.30787 0.31641 Eigenvalues --- 0.31862 0.36559 0.36563 0.37201 0.38385 Eigenvalues --- 0.42108 0.47446 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R20 R6 1 0.35289 0.34994 0.25623 0.25434 0.23107 R19 R11 R14 R5 R18 1 0.22844 0.22495 0.22386 0.22064 0.21758 RFO step: Lambda0=1.451695536D-05 Lambda=-2.66469097D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01036573 RMS(Int)= 0.00015262 Iteration 2 RMS(Cart)= 0.00008665 RMS(Int)= 0.00010746 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00479 0.00000 0.01669 0.01675 2.07970 R2 2.06275 0.00433 0.00000 0.01235 0.01244 2.07520 R3 2.62058 -0.00432 0.00000 -0.01625 -0.01615 2.60442 R4 4.06305 -0.00059 0.00000 -0.00361 -0.00358 4.05947 R5 4.64970 0.00011 0.00000 -0.01578 -0.01583 4.63387 R6 4.61856 0.00052 0.00000 -0.02307 -0.02311 4.59545 R7 4.46785 0.00006 0.00000 -0.00429 -0.00432 4.46353 R8 4.99007 0.00014 0.00000 -0.02247 -0.02256 4.96751 R9 2.07098 0.00393 0.00000 0.01015 0.01015 2.08112 R10 2.64645 -0.00203 0.00000 -0.01025 -0.01020 2.63625 R11 5.27863 -0.00400 0.00000 -0.06278 -0.06274 5.21589 R12 2.07091 0.00396 0.00000 0.01021 0.01021 2.08112 R13 2.62039 -0.00419 0.00000 -0.01583 -0.01574 2.60465 R14 5.27809 -0.00396 0.00000 -0.06357 -0.06353 5.21456 R15 2.06273 0.00435 0.00000 0.01242 0.01250 2.07524 R16 2.06298 0.00479 0.00000 0.01670 0.01675 2.07972 R17 4.06152 -0.00058 0.00000 -0.00620 -0.00617 4.05535 R18 4.64932 0.00012 0.00000 -0.01740 -0.01744 4.63188 R19 4.61801 0.00050 0.00000 -0.02473 -0.02476 4.59326 R20 4.98864 0.00015 0.00000 -0.02478 -0.02486 4.96378 R21 4.46792 0.00006 0.00000 -0.00565 -0.00566 4.46226 R22 2.05955 0.00540 0.00000 0.01587 0.01589 2.07544 R23 2.06445 0.00440 0.00000 0.01536 0.01536 2.07980 R24 2.62384 -0.00615 0.00000 -0.01215 -0.01220 2.61164 R25 2.05956 0.00540 0.00000 0.01583 0.01586 2.07541 R26 2.06443 0.00438 0.00000 0.01535 0.01536 2.07979 A1 1.99756 -0.00042 0.00000 0.00928 0.00888 2.00644 A2 2.10670 0.00021 0.00000 0.00475 0.00449 2.11119 A3 1.96814 0.00055 0.00000 0.00198 0.00196 1.97011 A4 1.24424 -0.00108 0.00000 -0.00516 -0.00515 1.23909 A5 2.07841 0.00122 0.00000 0.00805 0.00750 2.08592 A6 1.52888 -0.00165 0.00000 -0.01951 -0.01937 1.50951 A7 1.59560 -0.00211 0.00000 -0.01807 -0.01808 1.57753 A8 1.62989 -0.00090 0.00000 -0.02799 -0.02795 1.60194 A9 2.24124 0.00072 0.00000 -0.01771 -0.01770 2.22354 A10 0.76944 0.00184 0.00000 0.00983 0.00984 0.77928 A11 2.07854 0.00022 0.00000 0.00420 0.00391 2.08244 A12 2.11223 0.00009 0.00000 0.00463 0.00452 2.11676 A13 2.07200 -0.00014 0.00000 -0.00270 -0.00275 2.06925 A14 2.14096 0.00050 0.00000 0.01030 0.01022 2.15118 A15 1.56837 -0.00039 0.00000 -0.00055 -0.00057 1.56780 A16 2.07199 -0.00014 0.00000 -0.00271 -0.00277 2.06922 A17 2.11228 0.00010 0.00000 0.00463 0.00452 2.11680 A18 1.56894 -0.00039 0.00000 0.00014 0.00013 1.56908 A19 2.07850 0.00021 0.00000 0.00421 0.00392 2.08242 A20 2.14068 0.00051 0.00000 0.01011 0.01004 2.15072 A21 2.07793 0.00125 0.00000 0.00788 0.00735 2.08528 A22 2.10662 0.00020 0.00000 0.00460 0.00436 2.11098 A23 1.63023 -0.00091 0.00000 -0.02749 -0.02746 1.60277 A24 2.24176 0.00069 0.00000 -0.01694 -0.01693 2.22483 A25 1.99758 -0.00042 0.00000 0.00913 0.00875 2.00633 A26 1.52879 -0.00165 0.00000 -0.01960 -0.01946 1.50933 A27 1.59569 -0.00212 0.00000 -0.01816 -0.01817 1.57752 A28 1.96892 0.00054 0.00000 0.00264 0.00262 1.97155 A29 1.24487 -0.00109 0.00000 -0.00480 -0.00479 1.24008 A30 0.76955 0.00184 0.00000 0.01011 0.01013 0.77968 A31 0.80833 0.00065 0.00000 0.00898 0.00894 0.81727 A32 0.84857 0.00062 0.00000 0.00979 0.00975 0.85832 A33 1.47082 -0.00100 0.00000 -0.01531 -0.01527 1.45554 A34 2.10627 -0.00097 0.00000 -0.00774 -0.00776 2.09851 A35 1.57286 0.00038 0.00000 0.00016 0.00017 1.57302 A36 1.91253 0.00007 0.00000 0.00123 0.00117 1.91370 A37 0.74346 0.00164 0.00000 0.01106 0.01104 0.75450 A38 1.37177 -0.00135 0.00000 -0.01465 -0.01452 1.35725 A39 1.42005 -0.00146 0.00000 -0.01627 -0.01624 1.40381 A40 2.32289 0.00115 0.00000 0.00782 0.00778 2.33067 A41 2.08833 0.00007 0.00000 -0.00546 -0.00542 2.08291 A42 1.31076 -0.00104 0.00000 -0.01383 -0.01373 1.29704 A43 1.72273 -0.00047 0.00000 -0.00402 -0.00405 1.71869 A44 2.00757 -0.00013 0.00000 0.00121 0.00100 2.00857 A45 2.08807 0.00022 0.00000 0.00518 0.00507 2.09314 A46 2.07751 0.00067 0.00000 0.00511 0.00511 2.08262 A47 1.91280 0.00007 0.00000 0.00124 0.00118 1.91398 A48 0.74329 0.00164 0.00000 0.01076 0.01073 0.75402 A49 0.84855 0.00060 0.00000 0.00957 0.00952 0.85807 A50 1.72300 -0.00048 0.00000 -0.00393 -0.00396 1.71904 A51 2.08776 0.00007 0.00000 -0.00600 -0.00596 2.08180 A52 1.31040 -0.00103 0.00000 -0.01406 -0.01395 1.29645 A53 0.80834 0.00061 0.00000 0.00869 0.00864 0.81698 A54 2.32304 0.00114 0.00000 0.00761 0.00757 2.33061 A55 1.37138 -0.00135 0.00000 -0.01488 -0.01475 1.35663 A56 1.41956 -0.00143 0.00000 -0.01649 -0.01646 1.40310 A57 1.57302 0.00040 0.00000 0.00025 0.00027 1.57329 A58 1.47040 -0.00101 0.00000 -0.01563 -0.01559 1.45481 A59 2.10586 -0.00098 0.00000 -0.00820 -0.00823 2.09763 A60 2.08824 0.00022 0.00000 0.00532 0.00521 2.09345 A61 2.07778 0.00065 0.00000 0.00524 0.00524 2.08302 A62 2.00746 -0.00012 0.00000 0.00126 0.00104 2.00850 D1 -2.73004 -0.00030 0.00000 -0.00291 -0.00290 -2.73294 D2 0.63002 -0.00118 0.00000 -0.03500 -0.03512 0.59490 D3 -0.08082 0.00190 0.00000 0.05019 0.05038 -0.03044 D4 -3.00395 0.00102 0.00000 0.01811 0.01817 -2.98578 D5 1.47485 -0.00042 0.00000 0.01270 0.01270 1.48755 D6 -1.44828 -0.00130 0.00000 -0.01938 -0.01951 -1.46779 D7 1.98756 0.00063 0.00000 0.01104 0.01123 1.99879 D8 -0.93556 -0.00025 0.00000 -0.02104 -0.02099 -0.95655 D9 2.92398 0.00092 0.00000 0.03299 0.03297 2.95695 D10 0.00007 0.00000 0.00000 0.00025 0.00025 0.00032 D11 0.69183 0.00063 0.00000 0.02174 0.02185 0.71368 D12 0.00005 0.00000 0.00000 0.00019 0.00019 0.00024 D13 -2.92386 -0.00092 0.00000 -0.03256 -0.03253 -2.95639 D14 -2.23210 -0.00029 0.00000 -0.01106 -0.01093 -2.24303 D15 2.23214 0.00028 0.00000 0.01118 0.01105 2.24320 D16 -0.69177 -0.00064 0.00000 -0.02156 -0.02166 -0.71343 D17 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D18 -2.33456 -0.00136 0.00000 -0.00638 -0.00643 -2.34099 D19 -1.30522 0.00039 0.00000 -0.00026 -0.00032 -1.30554 D20 2.17636 -0.00025 0.00000 0.00083 0.00075 2.17711 D21 0.08549 -0.00048 0.00000 -0.00536 -0.00540 0.08009 D22 -1.93469 0.00044 0.00000 0.00411 0.00403 -1.93066 D23 1.77228 -0.00111 0.00000 -0.00708 -0.00704 1.76523 D24 2.80162 0.00065 0.00000 -0.00096 -0.00093 2.80069 D25 0.00001 0.00001 0.00000 0.00013 0.00014 0.00015 D26 -2.09086 -0.00022 0.00000 -0.00605 -0.00601 -2.09687 D27 2.17215 0.00070 0.00000 0.00342 0.00342 2.17557 D28 3.00447 -0.00104 0.00000 -0.01735 -0.01741 2.98707 D29 -0.63072 0.00120 0.00000 0.03446 0.03458 -0.59614 D30 1.44874 0.00130 0.00000 0.01994 0.02007 1.46881 D31 0.93598 0.00024 0.00000 0.02135 0.02129 0.95727 D32 0.08135 -0.00192 0.00000 -0.04937 -0.04955 0.03181 D33 2.72935 0.00032 0.00000 0.00245 0.00244 2.73179 D34 -1.47438 0.00042 0.00000 -0.01207 -0.01207 -1.48645 D35 -1.98714 -0.00064 0.00000 -0.01067 -0.01085 -1.99799 D36 -2.80161 -0.00064 0.00000 0.00112 0.00109 -2.80052 D37 -1.77204 0.00109 0.00000 0.00741 0.00738 -1.76466 D38 2.09071 0.00024 0.00000 0.00617 0.00613 2.09684 D39 -2.17184 -0.00070 0.00000 -0.00311 -0.00311 -2.17495 D40 0.00001 0.00001 0.00000 0.00013 0.00014 0.00015 D41 1.30491 -0.00038 0.00000 -0.00002 0.00003 1.30493 D42 2.33448 0.00135 0.00000 0.00627 0.00632 2.34080 D43 -0.08596 0.00049 0.00000 0.00503 0.00507 -0.08089 D44 1.93468 -0.00044 0.00000 -0.00425 -0.00417 1.93051 D45 -2.17665 0.00026 0.00000 -0.00101 -0.00093 -2.17758 D46 -0.38364 0.00030 0.00000 -0.00765 -0.00757 -0.39121 D47 -0.83866 -0.00077 0.00000 -0.01041 -0.01035 -0.84901 D48 -0.33660 0.00005 0.00000 -0.00654 -0.00655 -0.34315 D49 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D50 1.45648 -0.00095 0.00000 -0.01827 -0.01827 1.43821 D51 -2.19506 0.00065 0.00000 0.00759 0.00763 -2.18744 D52 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D53 -0.45500 -0.00106 0.00000 -0.00276 -0.00278 -0.45777 D54 0.04707 -0.00025 0.00000 0.00111 0.00103 0.04809 D55 0.38366 -0.00030 0.00000 0.00758 0.00751 0.39116 D56 1.84014 -0.00124 0.00000 -0.01062 -0.01070 1.82945 D57 -1.81140 0.00035 0.00000 0.01524 0.01520 -1.79620 D58 -0.04712 0.00025 0.00000 -0.00112 -0.00104 -0.04816 D59 -0.50214 -0.00081 0.00000 -0.00388 -0.00381 -0.50596 D60 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D61 0.33651 -0.00005 0.00000 0.00646 0.00647 0.34298 D62 1.79300 -0.00099 0.00000 -0.01174 -0.01173 1.78127 D63 -1.85855 0.00060 0.00000 0.01412 0.01416 -1.84438 D64 0.45503 0.00107 0.00000 0.00292 0.00294 0.45797 D65 0.00001 0.00001 0.00000 0.00016 0.00016 0.00017 D66 0.50208 0.00082 0.00000 0.00403 0.00396 0.50603 D67 0.83867 0.00077 0.00000 0.01050 0.01044 0.84911 D68 2.29515 -0.00017 0.00000 -0.00770 -0.00776 2.28739 D69 -1.35639 0.00142 0.00000 0.01816 0.01813 -1.33826 D70 -1.84052 0.00125 0.00000 0.01023 0.01031 -1.83022 D71 -2.29555 0.00018 0.00000 0.00747 0.00753 -2.28802 D72 -1.79348 0.00100 0.00000 0.01134 0.01133 -1.78215 D73 -1.45689 0.00095 0.00000 0.01781 0.01781 -1.43908 D74 -0.00040 0.00000 0.00000 -0.00039 -0.00039 -0.00079 D75 2.63124 0.00160 0.00000 0.02547 0.02551 2.65674 D76 1.81169 -0.00035 0.00000 -0.01487 -0.01482 1.79687 D77 1.35667 -0.00141 0.00000 -0.01763 -0.01760 1.33907 D78 1.85874 -0.00060 0.00000 -0.01376 -0.01380 1.84494 D79 2.19533 -0.00065 0.00000 -0.00729 -0.00732 2.18801 D80 -2.63137 -0.00159 0.00000 -0.02549 -0.02552 -2.65689 D81 0.00027 0.00000 0.00000 0.00037 0.00037 0.00064 Item Value Threshold Converged? Maximum Force 0.006152 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.049879 0.001800 NO RMS Displacement 0.010367 0.001200 NO Predicted change in Energy=-1.382708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500544 -0.390223 -1.413611 2 1 0 1.485416 -0.071853 -1.039663 3 1 0 0.370933 -0.313520 -2.501381 4 6 0 -0.277905 -1.273954 -0.697740 5 1 0 -1.039650 -1.870224 -1.224078 6 6 0 -0.278028 -1.273443 0.697303 7 1 0 -1.039735 -1.869521 1.223913 8 6 0 0.500059 -0.388884 1.412775 9 1 0 0.370544 -0.312824 2.500623 10 1 0 1.485390 -0.071486 1.039175 11 6 0 -0.255190 1.485880 0.691546 12 1 0 -1.199728 1.368537 1.239526 13 1 0 0.531874 2.034718 1.230613 14 6 0 -0.255268 1.486073 -0.690476 15 1 0 -1.199597 1.368158 -1.238669 16 1 0 0.531909 2.034430 -1.229855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100532 0.000000 3 H 1.098146 1.853941 0.000000 4 C 1.378200 2.161310 2.143956 0.000000 5 H 2.144417 3.105496 2.458572 1.101283 0.000000 6 C 2.417066 2.751472 3.402085 1.395043 2.151260 7 H 3.393717 3.838199 4.276557 2.151240 2.447991 8 C 2.826386 2.661932 3.917010 2.417199 3.393828 9 H 3.917157 3.719493 5.002004 3.402027 4.276394 10 H 2.662268 2.078837 3.719695 2.751729 3.838437 11 C 2.919346 2.907460 3.718152 3.089873 3.943150 12 H 3.608780 3.805184 4.392115 3.403750 4.072412 13 H 3.587930 3.240530 4.412244 3.914281 4.872758 14 C 2.148176 2.362001 2.628696 2.760130 3.487796 15 H 2.452139 3.053282 2.624699 2.850066 3.242362 16 H 2.431808 2.319866 2.674988 3.447369 4.209057 6 7 8 9 10 6 C 0.000000 7 H 1.101283 0.000000 8 C 1.378320 2.144510 0.000000 9 H 2.143689 2.458085 1.098169 0.000000 10 H 2.161300 3.105368 1.100542 1.853903 0.000000 11 C 2.759424 3.486781 2.145999 2.626717 2.361324 12 H 2.850192 3.242046 2.451086 2.623566 3.053468 13 H 3.447360 4.208691 2.430646 2.673931 2.319900 14 C 3.088912 3.942117 2.917130 3.716287 2.906471 15 H 3.402254 4.070925 3.606408 4.390143 3.803985 16 H 3.913050 4.871538 3.585660 4.410455 3.239214 11 12 13 14 15 11 C 0.000000 12 H 1.098273 0.000000 13 H 1.100584 1.855350 0.000000 14 C 1.382022 2.151912 2.147367 0.000000 15 H 2.152091 2.478195 3.088632 1.098261 0.000000 16 H 2.147607 3.088661 2.460468 1.100579 1.855293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403309 -1.411905 0.499924 2 1 0 -0.089265 -1.039594 1.486804 3 1 0 -0.330714 -2.499982 0.370531 4 6 0 -1.279054 -0.691904 -0.283726 5 1 0 -1.873035 -1.215397 -1.049209 6 6 0 -1.272265 0.703122 -0.283521 7 1 0 -1.861317 1.232566 -1.048722 8 6 0 -0.389251 1.414446 0.500104 9 1 0 -0.307510 2.501968 0.371307 10 1 0 -0.079545 1.039220 1.487262 11 6 0 1.486814 0.684942 -0.243882 12 1 0 1.377693 1.233638 -1.188990 13 1 0 2.033268 1.221372 0.546635 14 6 0 1.480790 -0.697067 -0.244279 15 1 0 1.366162 -1.244531 -1.189436 16 1 0 2.021910 -1.239070 0.546098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4052084 3.7519763 2.4064534 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7938460687 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.112297683169 A.U. after 12 cycles Convg = 0.3118D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002749339 -0.004115068 -0.001519548 2 1 -0.000035139 0.001158928 -0.000356950 3 1 -0.000548923 0.002428068 -0.000170704 4 6 -0.001389885 0.002797667 -0.006690824 5 1 -0.000536083 -0.000881822 0.000090482 6 6 -0.001393364 0.002789755 0.006686179 7 1 -0.000534104 -0.000873527 -0.000089108 8 6 0.002777610 -0.004292408 0.001568960 9 1 -0.000548840 0.002471328 0.000186101 10 1 -0.000026052 0.001173550 0.000343838 11 6 -0.001620985 0.004781277 -0.005729216 12 1 0.000488975 -0.003278264 0.001065691 13 1 0.000859536 -0.002800095 0.001104160 14 6 -0.001593366 0.004736081 0.005629928 15 1 0.000498951 -0.003280648 -0.001045036 16 1 0.000852330 -0.002814823 -0.001073953 ------------------------------------------------------------------- Cartesian Forces: Max 0.006690824 RMS 0.002665088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006671483 RMS 0.000772541 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01984 0.00824 0.01628 0.01790 0.02406 Eigenvalues --- 0.02579 0.02954 0.04247 0.04335 0.04388 Eigenvalues --- 0.04694 0.05002 0.05323 0.05537 0.05770 Eigenvalues --- 0.05877 0.06178 0.06609 0.07560 0.08326 Eigenvalues --- 0.09198 0.09675 0.09917 0.11838 0.12763 Eigenvalues --- 0.13218 0.13260 0.16716 0.27233 0.27414 Eigenvalues --- 0.29688 0.30099 0.30752 0.30868 0.31737 Eigenvalues --- 0.31957 0.36560 0.36693 0.36993 0.38422 Eigenvalues --- 0.41531 0.47557 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R20 R5 1 0.35218 0.33804 0.22580 0.21416 0.20063 D2 R6 D29 R18 R19 1 -0.19710 0.19589 0.19368 0.19071 0.18635 RFO step: Lambda0=6.978924511D-04 Lambda=-1.66897047D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.01764872 RMS(Int)= 0.00021550 Iteration 2 RMS(Cart)= 0.00014542 RMS(Int)= 0.00011548 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07970 0.00019 0.00000 0.00159 0.00158 2.08128 R2 2.07520 0.00012 0.00000 0.00001 -0.00016 2.07503 R3 2.60442 0.00039 0.00000 0.01079 0.01050 2.61492 R4 4.05947 0.00109 0.00000 -0.07728 -0.07720 3.98226 R5 4.63387 -0.00047 0.00000 -0.08322 -0.08306 4.55081 R6 4.59545 -0.00069 0.00000 -0.09320 -0.09317 4.50229 R7 4.46353 0.00018 0.00000 -0.03334 -0.03336 4.43017 R8 4.96751 0.00004 0.00000 -0.09360 -0.09345 4.87406 R9 2.08112 0.00081 0.00000 0.00089 0.00089 2.08201 R10 2.63625 0.00667 0.00000 0.01187 0.01168 2.64793 R11 5.21589 -0.00069 0.00000 -0.10256 -0.10258 5.11331 R12 2.08112 0.00080 0.00000 0.00100 0.00100 2.08213 R13 2.60465 0.00038 0.00000 0.01114 0.01089 2.61554 R14 5.21456 -0.00068 0.00000 -0.09976 -0.09980 5.11475 R15 2.07524 0.00012 0.00000 0.00019 0.00005 2.07529 R16 2.07972 0.00020 0.00000 0.00175 0.00174 2.08146 R17 4.05535 0.00113 0.00000 -0.06885 -0.06877 3.98658 R18 4.63188 -0.00045 0.00000 -0.07773 -0.07760 4.55428 R19 4.59326 -0.00066 0.00000 -0.08771 -0.08768 4.50558 R20 4.96378 0.00005 0.00000 -0.08693 -0.08679 4.87698 R21 4.46226 0.00019 0.00000 -0.02936 -0.02937 4.43288 R22 2.07544 0.00062 0.00000 0.00094 0.00081 2.07625 R23 2.07980 0.00006 0.00000 0.00014 0.00003 2.07984 R24 2.61164 -0.00153 0.00000 0.00401 0.00421 2.61585 R25 2.07541 0.00061 0.00000 0.00079 0.00064 2.07605 R26 2.07979 0.00005 0.00000 -0.00012 -0.00023 2.07956 A1 2.00644 -0.00028 0.00000 -0.00360 -0.00352 2.00292 A2 2.11119 0.00047 0.00000 0.00607 0.00614 2.11733 A3 1.97011 -0.00025 0.00000 0.02722 0.02735 1.99745 A4 1.23909 -0.00043 0.00000 0.01126 0.01116 1.25026 A5 2.08592 0.00067 0.00000 0.00528 0.00493 2.09085 A6 1.50951 -0.00058 0.00000 -0.01879 -0.01869 1.49082 A7 1.57753 -0.00085 0.00000 -0.01815 -0.01822 1.55931 A8 1.60194 -0.00108 0.00000 -0.02626 -0.02632 1.57562 A9 2.22354 -0.00082 0.00000 -0.01023 -0.01008 2.21346 A10 0.77928 0.00022 0.00000 0.01609 0.01634 0.79562 A11 2.08244 0.00010 0.00000 0.00704 0.00700 2.08945 A12 2.11676 -0.00021 0.00000 0.00146 0.00142 2.11817 A13 2.06925 0.00012 0.00000 -0.00619 -0.00622 2.06303 A14 2.15118 0.00018 0.00000 0.00881 0.00887 2.16005 A15 1.56780 -0.00078 0.00000 0.00031 0.00033 1.56813 A16 2.06922 0.00013 0.00000 -0.00633 -0.00635 2.06287 A17 2.11680 -0.00021 0.00000 0.00158 0.00156 2.11836 A18 1.56908 -0.00080 0.00000 -0.00191 -0.00189 1.56719 A19 2.08242 0.00010 0.00000 0.00706 0.00700 2.08942 A20 2.15072 0.00018 0.00000 0.00930 0.00934 2.16006 A21 2.08528 0.00069 0.00000 0.00712 0.00670 2.09197 A22 2.11098 0.00046 0.00000 0.00611 0.00618 2.11716 A23 1.60277 -0.00108 0.00000 -0.02804 -0.02806 1.57471 A24 2.22483 -0.00083 0.00000 -0.01315 -0.01301 2.21182 A25 2.00633 -0.00028 0.00000 -0.00336 -0.00332 2.00301 A26 1.50933 -0.00059 0.00000 -0.01907 -0.01893 1.49040 A27 1.57752 -0.00087 0.00000 -0.01883 -0.01890 1.55862 A28 1.97155 -0.00026 0.00000 0.02484 0.02495 1.99649 A29 1.24008 -0.00043 0.00000 0.01001 0.00992 1.25000 A30 0.77968 0.00021 0.00000 0.01509 0.01530 0.79498 A31 0.81727 0.00033 0.00000 0.01999 0.02021 0.83748 A32 0.85832 0.00032 0.00000 0.01905 0.01917 0.87748 A33 1.45554 -0.00109 0.00000 -0.01664 -0.01676 1.43878 A34 2.09851 -0.00063 0.00000 0.00186 0.00196 2.10047 A35 1.57302 0.00079 0.00000 0.00085 0.00084 1.57386 A36 1.91370 0.00091 0.00000 0.00999 0.01008 1.92378 A37 0.75450 -0.00003 0.00000 0.01096 0.01097 0.76547 A38 1.35725 -0.00083 0.00000 -0.01394 -0.01386 1.34340 A39 1.40381 -0.00112 0.00000 -0.01786 -0.01799 1.38582 A40 2.33067 0.00102 0.00000 0.01925 0.01944 2.35011 A41 2.08291 -0.00095 0.00000 -0.00484 -0.00486 2.07805 A42 1.29704 -0.00080 0.00000 -0.01542 -0.01539 1.28164 A43 1.71869 0.00080 0.00000 0.00769 0.00769 1.72637 A44 2.00857 -0.00007 0.00000 0.00061 0.00053 2.00910 A45 2.09314 0.00019 0.00000 -0.00063 -0.00063 2.09251 A46 2.08262 0.00029 0.00000 0.00583 0.00581 2.08844 A47 1.91398 0.00090 0.00000 0.00968 0.00977 1.92375 A48 0.75402 -0.00003 0.00000 0.01180 0.01183 0.76585 A49 0.85807 0.00032 0.00000 0.01953 0.01966 0.87773 A50 1.71904 0.00080 0.00000 0.00721 0.00721 1.72625 A51 2.08180 -0.00094 0.00000 -0.00319 -0.00321 2.07859 A52 1.29645 -0.00080 0.00000 -0.01481 -0.01479 1.28166 A53 0.81698 0.00032 0.00000 0.02017 0.02043 0.83740 A54 2.33061 0.00101 0.00000 0.01940 0.01960 2.35022 A55 1.35663 -0.00082 0.00000 -0.01316 -0.01309 1.34353 A56 1.40310 -0.00110 0.00000 -0.01669 -0.01683 1.38627 A57 1.57329 0.00078 0.00000 0.00075 0.00072 1.57401 A58 1.45481 -0.00108 0.00000 -0.01585 -0.01597 1.43884 A59 2.09763 -0.00062 0.00000 0.00298 0.00309 2.10073 A60 2.09345 0.00018 0.00000 -0.00116 -0.00116 2.09229 A61 2.08302 0.00028 0.00000 0.00501 0.00500 2.08802 A62 2.00850 -0.00006 0.00000 0.00108 0.00102 2.00952 D1 -2.73294 -0.00066 0.00000 0.01853 0.01851 -2.71443 D2 0.59490 -0.00075 0.00000 0.00472 0.00478 0.59968 D3 -0.03044 0.00150 0.00000 0.03791 0.03799 0.00756 D4 -2.98578 0.00141 0.00000 0.02410 0.02426 -2.96152 D5 1.48755 0.00023 0.00000 0.00148 0.00138 1.48893 D6 -1.46779 0.00014 0.00000 -0.01233 -0.01235 -1.48014 D7 1.99879 0.00006 0.00000 0.00430 0.00442 2.00321 D8 -0.95655 -0.00003 0.00000 -0.00950 -0.00932 -0.96587 D9 2.95695 0.00008 0.00000 0.01417 0.01399 2.97094 D10 0.00032 0.00000 0.00000 -0.00097 -0.00097 -0.00065 D11 0.71368 0.00036 0.00000 0.00690 0.00667 0.72034 D12 0.00024 -0.00001 0.00000 -0.00091 -0.00091 -0.00066 D13 -2.95639 -0.00009 0.00000 -0.01604 -0.01586 -2.97225 D14 -2.24303 0.00027 0.00000 -0.00817 -0.00823 -2.25126 D15 2.24320 -0.00028 0.00000 0.00737 0.00743 2.25063 D16 -0.71343 -0.00037 0.00000 -0.00776 -0.00752 -0.72095 D17 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D18 -2.34099 -0.00007 0.00000 0.00177 0.00173 -2.33926 D19 -1.30554 -0.00044 0.00000 -0.00154 -0.00146 -1.30700 D20 2.17711 -0.00039 0.00000 -0.00390 -0.00390 2.17320 D21 0.08009 -0.00054 0.00000 -0.00366 -0.00374 0.07635 D22 -1.93066 0.00026 0.00000 0.00397 0.00402 -1.92664 D23 1.76523 0.00032 0.00000 0.00546 0.00542 1.77065 D24 2.80069 -0.00005 0.00000 0.00215 0.00223 2.80291 D25 0.00015 0.00000 0.00000 -0.00021 -0.00022 -0.00007 D26 -2.09687 -0.00014 0.00000 0.00003 -0.00005 -2.09692 D27 2.17557 0.00065 0.00000 0.00766 0.00771 2.18327 D28 2.98707 -0.00143 0.00000 -0.02710 -0.02729 2.95978 D29 -0.59614 0.00077 0.00000 -0.00231 -0.00235 -0.59849 D30 1.46881 -0.00014 0.00000 0.01061 0.01065 1.47947 D31 0.95727 0.00002 0.00000 0.00850 0.00831 0.96558 D32 0.03181 -0.00152 0.00000 -0.04095 -0.04107 -0.00927 D33 2.73179 0.00067 0.00000 -0.01616 -0.01614 2.71565 D34 -1.48645 -0.00024 0.00000 -0.00324 -0.00313 -1.48958 D35 -1.99799 -0.00007 0.00000 -0.00535 -0.00548 -2.00347 D36 -2.80052 0.00005 0.00000 -0.00235 -0.00241 -2.80294 D37 -1.76466 -0.00032 0.00000 -0.00651 -0.00646 -1.77112 D38 2.09684 0.00015 0.00000 0.00011 0.00019 2.09703 D39 -2.17495 -0.00066 0.00000 -0.00872 -0.00876 -2.18371 D40 0.00015 0.00000 0.00000 -0.00021 -0.00022 -0.00007 D41 1.30493 0.00044 0.00000 0.00306 0.00300 1.30793 D42 2.34080 0.00007 0.00000 -0.00111 -0.00105 2.33975 D43 -0.08089 0.00055 0.00000 0.00552 0.00560 -0.07529 D44 1.93051 -0.00027 0.00000 -0.00331 -0.00335 1.92716 D45 -2.17758 0.00039 0.00000 0.00519 0.00520 -2.17238 D46 -0.39121 -0.00031 0.00000 -0.01367 -0.01386 -0.40507 D47 -0.84901 -0.00038 0.00000 -0.01902 -0.01916 -0.86817 D48 -0.34315 -0.00050 0.00000 -0.01086 -0.01111 -0.35426 D49 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D50 1.43821 -0.00081 0.00000 -0.01770 -0.01785 1.42036 D51 -2.18744 0.00010 0.00000 -0.00605 -0.00620 -2.19363 D52 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 D53 -0.45777 -0.00007 0.00000 -0.00535 -0.00531 -0.46308 D54 0.04809 -0.00020 0.00000 0.00281 0.00274 0.05083 D55 0.39116 0.00030 0.00000 0.01378 0.01396 0.40512 D56 1.82945 -0.00050 0.00000 -0.00402 -0.00400 1.82545 D57 -1.79620 0.00041 0.00000 0.00763 0.00766 -1.78855 D58 -0.04816 0.00020 0.00000 -0.00258 -0.00252 -0.05068 D59 -0.50596 0.00013 0.00000 -0.00794 -0.00782 -0.51377 D60 -0.00009 0.00001 0.00000 0.00022 0.00023 0.00014 D61 0.34298 0.00051 0.00000 0.01119 0.01145 0.35443 D62 1.78127 -0.00030 0.00000 -0.00661 -0.00651 1.77476 D63 -1.84438 0.00061 0.00000 0.00504 0.00515 -1.83924 D64 0.45797 0.00007 0.00000 0.00493 0.00486 0.46283 D65 0.00017 0.00000 0.00000 -0.00043 -0.00043 -0.00027 D66 0.50603 -0.00012 0.00000 0.00773 0.00762 0.51365 D67 0.84911 0.00038 0.00000 0.01870 0.01884 0.86794 D68 2.28739 -0.00043 0.00000 0.00090 0.00088 2.28827 D69 -1.33826 0.00048 0.00000 0.01255 0.01253 -1.32573 D70 -1.83022 0.00050 0.00000 0.00503 0.00499 -1.82523 D71 -2.28802 0.00043 0.00000 -0.00032 -0.00031 -2.28833 D72 -1.78215 0.00031 0.00000 0.00784 0.00774 -1.77441 D73 -1.43908 0.00081 0.00000 0.01881 0.01896 -1.42012 D74 -0.00079 0.00000 0.00000 0.00100 0.00100 0.00021 D75 2.65674 0.00091 0.00000 0.01265 0.01265 2.66940 D76 1.79687 -0.00041 0.00000 -0.00848 -0.00852 1.78835 D77 1.33907 -0.00048 0.00000 -0.01383 -0.01382 1.32525 D78 1.84494 -0.00061 0.00000 -0.00567 -0.00577 1.83917 D79 2.18801 -0.00011 0.00000 0.00529 0.00545 2.19346 D80 -2.65689 -0.00091 0.00000 -0.01251 -0.01251 -2.66940 D81 0.00064 0.00000 0.00000 -0.00086 -0.00086 -0.00021 Item Value Threshold Converged? Maximum Force 0.006671 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.081063 0.001800 NO RMS Displacement 0.017641 0.001200 NO Predicted change in Energy=-5.293316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504168 -0.372307 -1.420528 2 1 0 1.496600 -0.064803 -1.055111 3 1 0 0.362662 -0.273998 -2.504985 4 6 0 -0.287056 -1.250064 -0.700605 5 1 0 -1.049896 -1.850606 -1.221453 6 6 0 -0.287007 -1.250514 0.700617 7 1 0 -1.050316 -1.850968 1.221011 8 6 0 0.504931 -0.373623 1.421435 9 1 0 0.363211 -0.274010 2.505881 10 1 0 1.497179 -0.065696 1.055588 11 6 0 -0.250742 1.455838 0.691725 12 1 0 -1.194339 1.325641 1.239287 13 1 0 0.533588 2.003250 1.236237 14 6 0 -0.250705 1.455528 -0.692522 15 1 0 -1.194328 1.325279 -1.239816 16 1 0 0.533619 2.002920 -1.236763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101367 0.000000 3 H 1.098060 1.852488 0.000000 4 C 1.383756 2.170703 2.151889 0.000000 5 H 2.154093 3.114709 2.475575 1.101753 0.000000 6 C 2.428263 2.769431 3.413435 1.401222 2.153245 7 H 3.403026 3.854594 4.285602 2.153197 2.442464 8 C 2.841963 2.685527 3.930260 2.428672 3.403502 9 H 3.930168 3.742860 5.010866 3.414247 4.286672 10 H 2.685374 2.110699 3.742753 2.769555 3.854661 11 C 2.893720 2.901205 3.686130 3.043322 3.902752 12 H 3.583653 3.799835 4.359205 3.349716 4.020529 13 H 3.564062 3.233343 4.383128 3.874128 4.837342 14 C 2.107322 2.344345 2.579244 2.705848 3.442237 15 H 2.408183 3.034393 2.565649 2.783214 3.179221 16 H 2.382507 2.288189 2.611889 3.397481 4.166224 6 7 8 9 10 6 C 0.000000 7 H 1.101814 0.000000 8 C 1.384082 2.154416 0.000000 9 H 2.152980 2.477044 1.098194 0.000000 10 H 2.170971 3.115170 1.101462 1.852735 0.000000 11 C 2.706609 3.443025 2.109608 2.580789 2.345781 12 H 2.783880 3.179924 2.410020 2.566925 3.035429 13 H 3.398124 4.167011 2.384250 2.612841 2.289472 14 C 3.043816 3.903062 2.895789 3.687543 2.902604 15 H 3.350108 4.020566 3.585528 4.360493 3.801040 16 H 3.874494 4.837556 3.565782 4.384157 3.234578 11 12 13 14 15 11 C 0.000000 12 H 1.098704 0.000000 13 H 1.100602 1.856043 0.000000 14 C 1.384247 2.153880 2.152957 0.000000 15 H 2.153660 2.479103 3.094540 1.098599 0.000000 16 H 2.152577 3.094409 2.473000 1.100455 1.856074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369781 -1.422205 0.507818 2 1 0 -0.061372 -1.054971 1.499298 3 1 0 -0.266565 -2.506215 0.366382 4 6 0 -1.253184 -0.706830 -0.281244 5 1 0 -1.853245 -1.230849 -1.042290 6 6 0 -1.260472 0.694373 -0.281628 7 1 0 -1.865527 1.211584 -1.043466 8 6 0 -0.384964 1.419718 0.507703 9 1 0 -0.291029 2.504591 0.365377 10 1 0 -0.072565 1.055698 1.499224 11 6 0 1.445979 0.698698 -0.252707 12 1 0 1.310552 1.245313 -1.196117 13 1 0 1.992854 1.246128 0.529965 14 6 0 1.452424 -0.685533 -0.252241 15 1 0 1.322288 -1.233762 -1.195337 16 1 0 2.004592 -1.226844 0.530764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3637234 3.8751494 2.4504136 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1789583313 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111744278243 A.U. after 12 cycles Convg = 0.6128D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000868287 0.002232416 0.002928584 2 1 0.000382953 -0.001393292 -0.000209580 3 1 -0.000197303 0.000480943 -0.000467485 4 6 0.000351648 -0.000264631 0.006921268 5 1 0.000114600 0.000184955 -0.000100051 6 6 0.000550056 -0.000004686 -0.006527612 7 1 0.000164006 0.000208217 0.000101175 8 6 -0.001170333 0.002175863 -0.003242012 9 1 -0.000205634 0.000373637 0.000309645 10 1 0.000284130 -0.001407976 0.000248100 11 6 0.000841962 -0.000882565 0.003018269 12 1 -0.000497485 -0.000647532 0.000402319 13 1 -0.000020428 0.000178895 0.000160880 14 6 0.000822308 -0.000913629 -0.002840356 15 1 -0.000588341 -0.000605153 -0.000456476 16 1 0.000036147 0.000284537 -0.000246667 ------------------------------------------------------------------- Cartesian Forces: Max 0.006921268 RMS 0.001763205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006563356 RMS 0.000616301 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02813 0.00861 0.01802 0.02137 0.02432 Eigenvalues --- 0.02578 0.02953 0.04236 0.04343 0.04363 Eigenvalues --- 0.04673 0.05002 0.05284 0.05520 0.05788 Eigenvalues --- 0.05848 0.06206 0.06634 0.07537 0.08303 Eigenvalues --- 0.09238 0.09718 0.09885 0.11797 0.12720 Eigenvalues --- 0.13262 0.13308 0.16668 0.27098 0.27281 Eigenvalues --- 0.29591 0.30010 0.30671 0.30855 0.31718 Eigenvalues --- 0.31918 0.36560 0.36646 0.36896 0.38421 Eigenvalues --- 0.41620 0.47563 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R20 R6 1 0.35714 0.34420 0.25375 0.24307 0.22220 R5 R19 R18 D2 R11 1 0.21968 0.21367 0.21110 -0.17923 0.17908 RFO step: Lambda0=2.421887261D-04 Lambda=-1.91668086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397297 RMS(Int)= 0.00002086 Iteration 2 RMS(Cart)= 0.00001840 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08128 -0.00018 0.00000 0.00008 0.00007 2.08135 R2 2.07503 0.00097 0.00000 0.00161 0.00161 2.07664 R3 2.61492 -0.00017 0.00000 -0.00616 -0.00618 2.60874 R4 3.98226 -0.00096 0.00000 0.03633 0.03633 4.01859 R5 4.55081 -0.00008 0.00000 0.02217 0.02217 4.57298 R6 4.50229 -0.00008 0.00000 0.02491 0.02491 4.52720 R7 4.43017 0.00023 0.00000 0.02009 0.02010 4.45027 R8 4.87406 -0.00074 0.00000 0.02366 0.02366 4.89773 R9 2.08201 -0.00013 0.00000 0.00126 0.00126 2.08327 R10 2.64793 -0.00656 0.00000 -0.00627 -0.00628 2.64164 R11 5.11331 -0.00014 0.00000 0.02302 0.02303 5.13634 R12 2.08213 -0.00018 0.00000 0.00104 0.00104 2.08317 R13 2.61554 -0.00058 0.00000 -0.00738 -0.00740 2.60814 R14 5.11475 -0.00023 0.00000 0.02016 0.02017 5.13492 R15 2.07529 0.00086 0.00000 0.00116 0.00116 2.07644 R16 2.08146 -0.00022 0.00000 -0.00017 -0.00018 2.08128 R17 3.98658 -0.00096 0.00000 0.02823 0.02824 4.01482 R18 4.55428 -0.00015 0.00000 0.01682 0.01682 4.57110 R19 4.50558 -0.00008 0.00000 0.01962 0.01962 4.52520 R20 4.87698 -0.00079 0.00000 0.01690 0.01690 4.89388 R21 4.43288 0.00018 0.00000 0.01604 0.01605 4.44893 R22 2.07625 0.00042 0.00000 0.00156 0.00156 2.07781 R23 2.07984 0.00012 0.00000 0.00042 0.00042 2.08026 R24 2.61585 0.00103 0.00000 -0.00303 -0.00302 2.61283 R25 2.07605 0.00047 0.00000 0.00182 0.00182 2.07787 R26 2.07956 0.00026 0.00000 0.00085 0.00084 2.08040 A1 2.00292 -0.00022 0.00000 0.00190 0.00186 2.00478 A2 2.11733 -0.00020 0.00000 0.00084 0.00079 2.11812 A3 1.99745 0.00073 0.00000 -0.00794 -0.00793 1.98952 A4 1.25026 0.00052 0.00000 -0.00361 -0.00361 1.24665 A5 2.09085 0.00011 0.00000 0.00312 0.00309 2.09394 A6 1.49082 -0.00030 0.00000 -0.00357 -0.00356 1.48726 A7 1.55931 -0.00031 0.00000 -0.00525 -0.00524 1.55407 A8 1.57562 0.00035 0.00000 -0.00238 -0.00239 1.57323 A9 2.21346 0.00046 0.00000 -0.00470 -0.00470 2.20876 A10 0.79562 0.00017 0.00000 -0.00353 -0.00353 0.79209 A11 2.08945 -0.00004 0.00000 -0.00108 -0.00107 2.08838 A12 2.11817 0.00032 0.00000 0.00038 0.00035 2.11853 A13 2.06303 -0.00025 0.00000 0.00146 0.00146 2.06449 A14 2.16005 -0.00021 0.00000 -0.00199 -0.00199 2.15806 A15 1.56813 0.00075 0.00000 -0.00070 -0.00070 1.56743 A16 2.06287 -0.00024 0.00000 0.00188 0.00188 2.06475 A17 2.11836 0.00028 0.00000 0.00006 0.00003 2.11839 A18 1.56719 0.00073 0.00000 0.00136 0.00136 1.56856 A19 2.08942 -0.00001 0.00000 -0.00117 -0.00116 2.08825 A20 2.16006 -0.00021 0.00000 -0.00251 -0.00251 2.15755 A21 2.09197 0.00000 0.00000 0.00132 0.00131 2.09328 A22 2.11716 -0.00012 0.00000 0.00088 0.00086 2.11802 A23 1.57471 0.00040 0.00000 -0.00067 -0.00067 1.57404 A24 2.21182 0.00052 0.00000 -0.00175 -0.00175 2.21007 A25 2.00301 -0.00023 0.00000 0.00178 0.00176 2.00477 A26 1.49040 -0.00028 0.00000 -0.00345 -0.00345 1.48695 A27 1.55862 -0.00027 0.00000 -0.00477 -0.00477 1.55385 A28 1.99649 0.00071 0.00000 -0.00571 -0.00571 1.99079 A29 1.25000 0.00050 0.00000 -0.00242 -0.00241 1.24758 A30 0.79498 0.00014 0.00000 -0.00257 -0.00257 0.79241 A31 0.83748 0.00013 0.00000 -0.00425 -0.00423 0.83325 A32 0.87748 -0.00018 0.00000 -0.00507 -0.00506 0.87242 A33 1.43878 0.00029 0.00000 -0.00479 -0.00478 1.43400 A34 2.10047 0.00023 0.00000 -0.00685 -0.00684 2.09363 A35 1.57386 -0.00070 0.00000 -0.00028 -0.00028 1.57358 A36 1.92378 -0.00080 0.00000 -0.00438 -0.00436 1.91942 A37 0.76547 0.00014 0.00000 -0.00222 -0.00222 0.76325 A38 1.34340 0.00012 0.00000 -0.00332 -0.00332 1.34008 A39 1.38582 0.00023 0.00000 -0.00309 -0.00310 1.38272 A40 2.35011 -0.00052 0.00000 -0.00500 -0.00499 2.34512 A41 2.07805 0.00021 0.00000 -0.00655 -0.00656 2.07149 A42 1.28164 0.00036 0.00000 -0.00091 -0.00091 1.28074 A43 1.72637 -0.00061 0.00000 -0.00413 -0.00412 1.72225 A44 2.00910 0.00005 0.00000 0.00149 0.00145 2.01055 A45 2.09251 -0.00006 0.00000 0.00275 0.00273 2.09524 A46 2.08844 0.00010 0.00000 0.00144 0.00141 2.08985 A47 1.92375 -0.00080 0.00000 -0.00409 -0.00407 1.91968 A48 0.76585 0.00017 0.00000 -0.00306 -0.00306 0.76280 A49 0.87773 -0.00012 0.00000 -0.00543 -0.00542 0.87232 A50 1.72625 -0.00060 0.00000 -0.00361 -0.00361 1.72265 A51 2.07859 0.00023 0.00000 -0.00810 -0.00810 2.07049 A52 1.28166 0.00034 0.00000 -0.00159 -0.00159 1.28008 A53 0.83740 0.00024 0.00000 -0.00428 -0.00428 0.83313 A54 2.35022 -0.00049 0.00000 -0.00518 -0.00517 2.34504 A55 1.34353 0.00013 0.00000 -0.00402 -0.00402 1.33952 A56 1.38627 0.00018 0.00000 -0.00416 -0.00416 1.38211 A57 1.57401 -0.00079 0.00000 -0.00038 -0.00038 1.57363 A58 1.43884 0.00032 0.00000 -0.00546 -0.00545 1.43339 A59 2.10073 0.00029 0.00000 -0.00782 -0.00780 2.09292 A60 2.09229 -0.00008 0.00000 0.00320 0.00317 2.09546 A61 2.08802 0.00016 0.00000 0.00220 0.00217 2.09019 A62 2.00952 0.00001 0.00000 0.00109 0.00103 2.01055 D1 -2.71443 0.00059 0.00000 -0.00901 -0.00902 -2.72345 D2 0.59968 0.00044 0.00000 -0.01430 -0.01430 0.58538 D3 0.00756 -0.00033 0.00000 0.00769 0.00769 0.01525 D4 -2.96152 -0.00048 0.00000 0.00240 0.00241 -2.95911 D5 1.48893 -0.00048 0.00000 0.00205 0.00205 1.49098 D6 -1.48014 -0.00063 0.00000 -0.00323 -0.00323 -1.48338 D7 2.00321 -0.00025 0.00000 -0.00178 -0.00177 2.00143 D8 -0.96587 -0.00041 0.00000 -0.00707 -0.00706 -0.97292 D9 2.97094 0.00018 0.00000 0.00584 0.00584 2.97678 D10 -0.00065 0.00000 0.00000 0.00083 0.00084 0.00019 D11 0.72034 0.00003 0.00000 0.00714 0.00714 0.72749 D12 -0.00066 0.00001 0.00000 0.00087 0.00087 0.00021 D13 -2.97225 -0.00017 0.00000 -0.00414 -0.00413 -2.97638 D14 -2.25126 -0.00014 0.00000 0.00217 0.00217 -2.24909 D15 2.25063 0.00016 0.00000 -0.00141 -0.00140 2.24922 D16 -0.72095 -0.00002 0.00000 -0.00641 -0.00641 -0.72736 D17 0.00004 0.00001 0.00000 -0.00011 -0.00011 -0.00007 D18 -2.33926 0.00006 0.00000 -0.00291 -0.00291 -2.34217 D19 -1.30700 0.00026 0.00000 -0.00238 -0.00239 -1.30939 D20 2.17320 0.00016 0.00000 0.00060 0.00061 2.17381 D21 0.07635 0.00015 0.00000 -0.00309 -0.00307 0.07328 D22 -1.92664 -0.00008 0.00000 -0.00021 -0.00021 -1.92685 D23 1.77065 -0.00013 0.00000 -0.00331 -0.00331 1.76734 D24 2.80291 0.00007 0.00000 -0.00278 -0.00279 2.80013 D25 -0.00007 -0.00003 0.00000 0.00021 0.00021 0.00014 D26 -2.09692 -0.00004 0.00000 -0.00348 -0.00347 -2.10039 D27 2.18327 -0.00027 0.00000 -0.00060 -0.00061 2.18267 D28 2.95978 0.00053 0.00000 0.00055 0.00055 2.96032 D29 -0.59849 -0.00047 0.00000 0.01210 0.01211 -0.58639 D30 1.47947 0.00063 0.00000 0.00498 0.00498 1.48444 D31 0.96558 0.00045 0.00000 0.00835 0.00835 0.97392 D32 -0.00927 0.00038 0.00000 -0.00482 -0.00482 -0.01408 D33 2.71565 -0.00063 0.00000 0.00673 0.00674 2.72239 D34 -1.48958 0.00048 0.00000 -0.00039 -0.00039 -1.48996 D35 -2.00347 0.00029 0.00000 0.00298 0.00298 -2.00048 D36 -2.80294 -0.00009 0.00000 0.00304 0.00304 -2.79989 D37 -1.77112 0.00016 0.00000 0.00454 0.00454 -1.76657 D38 2.09703 0.00000 0.00000 0.00339 0.00338 2.10040 D39 -2.18371 0.00025 0.00000 0.00148 0.00149 -2.18222 D40 -0.00007 -0.00003 0.00000 0.00021 0.00021 0.00014 D41 1.30793 -0.00027 0.00000 0.00067 0.00067 1.30860 D42 2.33975 -0.00002 0.00000 0.00216 0.00217 2.34192 D43 -0.07529 -0.00019 0.00000 0.00101 0.00100 -0.07429 D44 1.92716 0.00007 0.00000 -0.00089 -0.00089 1.92627 D45 -2.17238 -0.00021 0.00000 -0.00217 -0.00217 -2.17455 D46 -0.40507 0.00015 0.00000 0.00194 0.00193 -0.40314 D47 -0.86817 0.00022 0.00000 0.00504 0.00503 -0.86314 D48 -0.35426 0.00021 0.00000 0.00007 0.00008 -0.35418 D49 0.00004 0.00001 0.00000 -0.00011 -0.00011 -0.00007 D50 1.42036 -0.00007 0.00000 -0.00691 -0.00691 1.41345 D51 -2.19363 0.00015 0.00000 0.00880 0.00881 -2.18483 D52 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 D53 -0.46308 0.00005 0.00000 0.00308 0.00308 -0.46000 D54 0.05083 0.00005 0.00000 -0.00189 -0.00188 0.04896 D55 0.40512 -0.00015 0.00000 -0.00207 -0.00206 0.40306 D56 1.82545 -0.00023 0.00000 -0.00887 -0.00887 1.81659 D57 -1.78855 -0.00001 0.00000 0.00684 0.00685 -1.78169 D58 -0.05068 -0.00006 0.00000 0.00167 0.00166 -0.04902 D59 -0.51377 0.00001 0.00000 0.00477 0.00476 -0.50901 D60 0.00014 0.00000 0.00000 -0.00019 -0.00019 -0.00005 D61 0.35443 -0.00020 0.00000 -0.00038 -0.00038 0.35406 D62 1.77476 -0.00028 0.00000 -0.00717 -0.00718 1.76758 D63 -1.83924 -0.00006 0.00000 0.00854 0.00854 -1.83070 D64 0.46283 -0.00010 0.00000 -0.00276 -0.00276 0.46007 D65 -0.00027 -0.00002 0.00000 0.00034 0.00034 0.00007 D66 0.51365 -0.00003 0.00000 -0.00463 -0.00462 0.50903 D67 0.86794 -0.00023 0.00000 -0.00481 -0.00480 0.86314 D68 2.28827 -0.00031 0.00000 -0.01161 -0.01161 2.27666 D69 -1.32573 -0.00009 0.00000 0.00410 0.00411 -1.32162 D70 -1.82523 0.00022 0.00000 0.00787 0.00787 -1.81736 D71 -2.28833 0.00029 0.00000 0.01097 0.01097 -2.27735 D72 -1.77441 0.00028 0.00000 0.00601 0.00601 -1.76840 D73 -1.42012 0.00008 0.00000 0.00583 0.00583 -1.41429 D74 0.00021 0.00000 0.00000 -0.00097 -0.00097 -0.00077 D75 2.66940 0.00022 0.00000 0.01474 0.01474 2.68414 D76 1.78835 -0.00001 0.00000 -0.00604 -0.00605 1.78230 D77 1.32525 0.00006 0.00000 -0.00294 -0.00295 1.32231 D78 1.83917 0.00005 0.00000 -0.00790 -0.00790 1.83126 D79 2.19346 -0.00015 0.00000 -0.00809 -0.00808 2.18537 D80 -2.66940 -0.00023 0.00000 -0.01488 -0.01489 -2.68429 D81 -0.00021 -0.00001 0.00000 0.00083 0.00083 0.00062 Item Value Threshold Converged? Maximum Force 0.006563 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.019871 0.001800 NO RMS Displacement 0.003980 0.001200 NO Predicted change in Energy= 2.609228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507471 -0.381258 -1.418147 2 1 0 1.496193 -0.068109 -1.047392 3 1 0 0.367289 -0.279117 -2.503282 4 6 0 -0.286757 -1.251790 -0.699037 5 1 0 -1.049796 -1.852056 -1.221324 6 6 0 -0.286911 -1.251295 0.698861 7 1 0 -1.049793 -1.851233 1.221634 8 6 0 0.506873 -0.380230 1.417204 9 1 0 0.366781 -0.278582 2.502293 10 1 0 1.495934 -0.067999 1.046695 11 6 0 -0.254540 1.465786 0.691813 12 1 0 -1.196341 1.328476 1.242380 13 1 0 0.532877 2.007545 1.237970 14 6 0 -0.254571 1.466043 -0.690837 15 1 0 -1.196197 1.328230 -1.241641 16 1 0 0.533058 2.007453 -1.237191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101405 0.000000 3 H 1.098910 1.854337 0.000000 4 C 1.380486 2.168263 2.151550 0.000000 5 H 2.151062 3.113644 2.475012 1.102420 0.000000 6 C 2.422752 2.762026 3.409813 1.397898 2.151747 7 H 3.399168 3.848384 4.284235 2.151868 2.442958 8 C 2.835351 2.674025 3.924273 2.422384 3.398723 9 H 3.924307 3.730970 5.005575 3.409217 4.283437 10 H 2.674067 2.094087 3.731052 2.761690 3.848052 11 C 2.905884 2.905638 3.693235 3.052986 3.911598 12 H 3.592293 3.800427 4.365693 3.354730 4.025804 13 H 3.572391 3.234067 4.387847 3.879054 4.842468 14 C 2.126548 2.354979 2.591765 2.718036 3.453053 15 H 2.419915 3.039155 2.572896 2.788907 3.183719 16 H 2.395691 2.295999 2.618944 3.403582 4.171509 6 7 8 9 10 6 C 0.000000 7 H 1.102364 0.000000 8 C 1.380168 2.150653 0.000000 9 H 2.150779 2.473863 1.098806 0.000000 10 H 2.167882 3.113077 1.101365 1.854210 0.000000 11 C 2.717283 3.451921 2.124551 2.589730 2.354272 12 H 2.788852 3.183152 2.418921 2.571647 3.039207 13 H 3.403340 4.170764 2.394633 2.617724 2.296072 14 C 3.052250 3.910786 2.903853 3.691325 2.904578 15 H 3.353550 4.024692 3.590089 4.363690 3.799146 16 H 3.878154 4.841559 3.570368 4.386040 3.232765 11 12 13 14 15 11 C 0.000000 12 H 1.099530 0.000000 13 H 1.100824 1.857780 0.000000 14 C 1.382650 2.154805 2.152579 0.000000 15 H 2.154967 2.484020 3.098327 1.099562 0.000000 16 H 2.152851 3.098403 2.475161 1.100902 1.857871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394905 -1.416319 0.509080 2 1 0 -0.080801 -1.047448 1.498204 3 1 0 -0.298098 -2.501912 0.368655 4 6 0 -1.261078 -0.692595 -0.285722 5 1 0 -1.863264 -1.211619 -1.049472 6 6 0 -1.253546 0.705283 -0.285441 7 1 0 -1.850146 1.231304 -1.048709 8 6 0 -0.379605 1.418990 0.509364 9 1 0 -0.272369 2.503597 0.369702 10 1 0 -0.070151 1.046612 1.498595 11 6 0 1.463434 0.684549 -0.250583 12 1 0 1.329761 1.236089 -1.192339 13 1 0 2.007212 1.227731 0.537499 14 6 0 1.456731 -0.698085 -0.251044 15 1 0 1.317012 -1.247899 -1.192967 16 1 0 1.994662 -1.247398 0.536911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3732610 3.8423564 2.4425445 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1004792464 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111720643797 A.U. after 12 cycles Convg = 0.6183D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239591 -0.000716486 0.000355270 2 1 -0.000167072 -0.000572824 -0.000350995 3 1 -0.000008163 0.000393040 0.000216579 4 6 0.000318639 -0.000248321 -0.001430656 5 1 -0.000024576 0.000468476 0.000108622 6 6 0.000121809 -0.000496942 0.001106012 7 1 -0.000072277 0.000433091 -0.000123807 8 6 0.000536300 -0.000579699 -0.000069127 9 1 0.000005516 0.000452687 -0.000093670 10 1 -0.000111716 -0.000536489 0.000334428 11 6 -0.000757234 0.002497273 -0.001781883 12 1 0.000395096 -0.001101462 0.000117719 13 1 -0.000069742 -0.000656680 0.000182760 14 6 -0.000721474 0.002464213 0.001649842 15 1 0.000436156 -0.001098929 -0.000090809 16 1 -0.000120853 -0.000700946 -0.000130284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002497273 RMS 0.000788570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001104012 RMS 0.000188904 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04157 0.00879 0.01794 0.01805 0.02410 Eigenvalues --- 0.02582 0.02958 0.04240 0.04363 0.04377 Eigenvalues --- 0.04658 0.04851 0.05266 0.05503 0.05774 Eigenvalues --- 0.05794 0.06038 0.06530 0.07552 0.08295 Eigenvalues --- 0.09242 0.09735 0.09889 0.11892 0.12710 Eigenvalues --- 0.13279 0.13314 0.16642 0.27177 0.27326 Eigenvalues --- 0.29679 0.30088 0.30859 0.30925 0.31798 Eigenvalues --- 0.31997 0.36560 0.36696 0.36968 0.38431 Eigenvalues --- 0.41790 0.47547 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R20 R6 1 0.35437 0.34514 0.21002 0.20309 0.18974 R19 R5 R18 D2 D29 1 0.18278 0.17645 0.17081 -0.16570 0.16437 RFO step: Lambda0=3.950012960D-05 Lambda=-5.63835818D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282576 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08135 -0.00030 0.00000 -0.00060 -0.00059 2.08076 R2 2.07664 -0.00014 0.00000 -0.00023 -0.00023 2.07641 R3 2.60874 -0.00049 0.00000 0.00072 0.00071 2.60945 R4 4.01859 0.00043 0.00000 -0.01337 -0.01336 4.00523 R5 4.57298 -0.00014 0.00000 -0.01599 -0.01599 4.55699 R6 4.52720 -0.00002 0.00000 -0.01470 -0.01470 4.51250 R7 4.45027 0.00034 0.00000 0.00036 0.00035 4.45062 R8 4.89773 -0.00005 0.00000 -0.01738 -0.01738 4.88035 R9 2.08327 -0.00029 0.00000 -0.00098 -0.00098 2.08229 R10 2.64164 0.00078 0.00000 -0.00219 -0.00219 2.63946 R11 5.13634 0.00007 0.00000 -0.01174 -0.01174 5.12460 R12 2.08317 -0.00024 0.00000 -0.00088 -0.00088 2.08229 R13 2.60814 -0.00010 0.00000 0.00148 0.00147 2.60961 R14 5.13492 0.00015 0.00000 -0.01128 -0.01128 5.12364 R15 2.07644 -0.00006 0.00000 -0.00005 -0.00005 2.07639 R16 2.08128 -0.00029 0.00000 -0.00051 -0.00050 2.08078 R17 4.01482 0.00043 0.00000 -0.01237 -0.01237 4.00245 R18 4.57110 -0.00010 0.00000 -0.01531 -0.01531 4.55579 R19 4.52520 -0.00005 0.00000 -0.01412 -0.01412 4.51108 R20 4.89388 0.00000 0.00000 -0.01654 -0.01653 4.87735 R21 4.44893 0.00037 0.00000 0.00083 0.00082 4.44975 R22 2.07781 -0.00012 0.00000 -0.00045 -0.00046 2.07736 R23 2.08026 -0.00023 0.00000 -0.00061 -0.00061 2.07964 R24 2.61283 -0.00110 0.00000 0.00040 0.00040 2.61323 R25 2.07787 -0.00014 0.00000 -0.00052 -0.00052 2.07735 R26 2.08040 -0.00033 0.00000 -0.00076 -0.00076 2.07964 A1 2.00478 -0.00009 0.00000 -0.00140 -0.00139 2.00338 A2 2.11812 0.00011 0.00000 0.00048 0.00048 2.11860 A3 1.98952 0.00004 0.00000 0.00843 0.00844 1.99796 A4 1.24665 0.00011 0.00000 0.00550 0.00550 1.25214 A5 2.09394 0.00005 0.00000 -0.00027 -0.00027 2.09366 A6 1.48726 -0.00012 0.00000 -0.00316 -0.00316 1.48410 A7 1.55407 -0.00022 0.00000 -0.00379 -0.00380 1.55027 A8 1.57323 -0.00008 0.00000 -0.00239 -0.00240 1.57083 A9 2.20876 -0.00006 0.00000 0.00130 0.00130 2.21006 A10 0.79209 -0.00007 0.00000 0.00296 0.00297 0.79506 A11 2.08838 -0.00001 0.00000 0.00094 0.00094 2.08932 A12 2.11853 -0.00014 0.00000 -0.00143 -0.00143 2.11710 A13 2.06449 0.00013 0.00000 0.00032 0.00032 2.06480 A14 2.15806 -0.00012 0.00000 -0.00094 -0.00094 2.15712 A15 1.56743 -0.00019 0.00000 0.00037 0.00037 1.56779 A16 2.06475 0.00012 0.00000 0.00015 0.00015 2.06490 A17 2.11839 -0.00011 0.00000 -0.00131 -0.00131 2.11708 A18 1.56856 -0.00018 0.00000 0.00013 0.00013 1.56868 A19 2.08825 -0.00003 0.00000 0.00099 0.00099 2.08925 A20 2.15755 -0.00012 0.00000 -0.00083 -0.00083 2.15672 A21 2.09328 0.00012 0.00000 0.00011 0.00011 2.09339 A22 2.11802 0.00005 0.00000 0.00042 0.00042 2.11844 A23 1.57404 -0.00012 0.00000 -0.00268 -0.00269 1.57135 A24 2.21007 -0.00012 0.00000 0.00083 0.00083 2.21090 A25 2.00477 -0.00008 0.00000 -0.00143 -0.00143 2.00334 A26 1.48695 -0.00013 0.00000 -0.00322 -0.00322 1.48373 A27 1.55385 -0.00023 0.00000 -0.00392 -0.00393 1.54993 A28 1.99079 0.00006 0.00000 0.00813 0.00814 1.99892 A29 1.24758 0.00011 0.00000 0.00530 0.00530 1.25288 A30 0.79241 -0.00005 0.00000 0.00286 0.00287 0.79528 A31 0.83325 -0.00002 0.00000 0.00271 0.00271 0.83596 A32 0.87242 -0.00011 0.00000 0.00174 0.00174 0.87416 A33 1.43400 -0.00026 0.00000 -0.00406 -0.00406 1.42994 A34 2.09363 -0.00020 0.00000 0.00025 0.00025 2.09388 A35 1.57358 0.00014 0.00000 -0.00030 -0.00030 1.57327 A36 1.91942 0.00010 0.00000 0.00021 0.00021 1.91962 A37 0.76325 -0.00011 0.00000 0.00131 0.00131 0.76456 A38 1.34008 -0.00017 0.00000 -0.00247 -0.00246 1.33762 A39 1.38272 -0.00022 0.00000 -0.00252 -0.00252 1.38020 A40 2.34512 0.00011 0.00000 0.00206 0.00206 2.34718 A41 2.07149 -0.00033 0.00000 -0.00209 -0.00210 2.06939 A42 1.28074 -0.00007 0.00000 -0.00116 -0.00116 1.27958 A43 1.72225 0.00013 0.00000 0.00012 0.00013 1.72238 A44 2.01055 0.00002 0.00000 0.00138 0.00138 2.01193 A45 2.09524 0.00001 0.00000 -0.00060 -0.00060 2.09464 A46 2.08985 0.00009 0.00000 0.00086 0.00086 2.09071 A47 1.91968 0.00009 0.00000 0.00013 0.00012 1.91980 A48 0.76280 -0.00013 0.00000 0.00139 0.00139 0.76418 A49 0.87232 -0.00016 0.00000 0.00166 0.00166 0.87398 A50 1.72265 0.00012 0.00000 -0.00001 -0.00001 1.72264 A51 2.07049 -0.00035 0.00000 -0.00191 -0.00192 2.06857 A52 1.28008 -0.00004 0.00000 -0.00100 -0.00100 1.27908 A53 0.83313 -0.00011 0.00000 0.00254 0.00255 0.83567 A54 2.34504 0.00009 0.00000 0.00200 0.00201 2.34705 A55 1.33952 -0.00017 0.00000 -0.00236 -0.00235 1.33716 A56 1.38211 -0.00018 0.00000 -0.00229 -0.00230 1.37982 A57 1.57363 0.00022 0.00000 -0.00019 -0.00019 1.57344 A58 1.43339 -0.00029 0.00000 -0.00399 -0.00400 1.42939 A59 2.09292 -0.00024 0.00000 0.00030 0.00030 2.09323 A60 2.09546 0.00004 0.00000 -0.00063 -0.00064 2.09483 A61 2.09019 0.00004 0.00000 0.00068 0.00068 2.09087 A62 2.01055 0.00005 0.00000 0.00148 0.00148 2.01203 D1 -2.72345 -0.00004 0.00000 0.00554 0.00555 -2.71791 D2 0.58538 0.00010 0.00000 0.00668 0.00669 0.59207 D3 0.01525 0.00012 0.00000 0.00180 0.00180 0.01705 D4 -2.95911 0.00026 0.00000 0.00294 0.00294 -2.95617 D5 1.49098 -0.00007 0.00000 -0.00323 -0.00323 1.48775 D6 -1.48338 0.00006 0.00000 -0.00209 -0.00209 -1.48546 D7 2.00143 -0.00023 0.00000 -0.00320 -0.00320 1.99823 D8 -0.97292 -0.00009 0.00000 -0.00206 -0.00206 -0.97498 D9 2.97678 -0.00015 0.00000 -0.00117 -0.00117 2.97561 D10 0.00019 0.00000 0.00000 -0.00008 -0.00008 0.00011 D11 0.72749 0.00006 0.00000 -0.00031 -0.00031 0.72718 D12 0.00021 0.00000 0.00000 -0.00011 -0.00011 0.00010 D13 -2.97638 0.00015 0.00000 0.00098 0.00099 -2.97540 D14 -2.24909 0.00021 0.00000 0.00076 0.00075 -2.24833 D15 2.24922 -0.00022 0.00000 -0.00086 -0.00086 2.24837 D16 -0.72736 -0.00007 0.00000 0.00023 0.00023 -0.72713 D17 -0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00007 D18 -2.34217 -0.00003 0.00000 0.00015 0.00015 -2.34202 D19 -1.30939 -0.00007 0.00000 0.00009 0.00009 -1.30930 D20 2.17381 -0.00002 0.00000 0.00027 0.00027 2.17408 D21 0.07328 -0.00004 0.00000 0.00057 0.00057 0.07385 D22 -1.92685 0.00009 0.00000 0.00109 0.00109 -1.92576 D23 1.76734 0.00001 0.00000 -0.00013 -0.00012 1.76722 D24 2.80013 -0.00003 0.00000 -0.00019 -0.00019 2.79994 D25 0.00014 0.00002 0.00000 -0.00001 0.00000 0.00013 D26 -2.10039 0.00000 0.00000 0.00030 0.00029 -2.10010 D27 2.18267 0.00013 0.00000 0.00082 0.00082 2.18348 D28 2.96032 -0.00030 0.00000 -0.00345 -0.00345 2.95687 D29 -0.58639 -0.00007 0.00000 -0.00635 -0.00635 -0.59274 D30 1.48444 -0.00007 0.00000 0.00183 0.00183 1.48628 D31 0.97392 0.00005 0.00000 0.00180 0.00180 0.97573 D32 -0.01408 -0.00016 0.00000 -0.00226 -0.00226 -0.01635 D33 2.72239 0.00007 0.00000 -0.00516 -0.00517 2.71722 D34 -1.48996 0.00007 0.00000 0.00302 0.00302 -1.48694 D35 -2.00048 0.00019 0.00000 0.00299 0.00299 -1.99749 D36 -2.79989 0.00005 0.00000 0.00015 0.00015 -2.79975 D37 -1.76657 -0.00005 0.00000 -0.00014 -0.00014 -1.76672 D38 2.10040 0.00003 0.00000 -0.00025 -0.00025 2.10015 D39 -2.18222 -0.00011 0.00000 -0.00094 -0.00094 -2.18316 D40 0.00014 0.00002 0.00000 -0.00001 -0.00001 0.00013 D41 1.30860 0.00009 0.00000 0.00024 0.00024 1.30884 D42 2.34192 0.00000 0.00000 -0.00005 -0.00005 2.34187 D43 -0.07429 0.00008 0.00000 -0.00016 -0.00016 -0.07445 D44 1.92627 -0.00007 0.00000 -0.00085 -0.00085 1.92542 D45 -2.17455 0.00007 0.00000 0.00008 0.00008 -2.17447 D46 -0.40314 0.00002 0.00000 -0.00177 -0.00178 -0.40492 D47 -0.86314 0.00013 0.00000 -0.00166 -0.00165 -0.86479 D48 -0.35418 -0.00006 0.00000 -0.00177 -0.00177 -0.35595 D49 -0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00007 D50 1.41345 -0.00022 0.00000 -0.00468 -0.00468 1.40877 D51 -2.18483 0.00011 0.00000 -0.00051 -0.00051 -2.18534 D52 -0.00001 0.00002 0.00000 0.00005 0.00005 0.00004 D53 -0.46000 0.00013 0.00000 0.00017 0.00017 -0.45983 D54 0.04896 -0.00006 0.00000 0.00006 0.00006 0.04901 D55 0.40306 -0.00001 0.00000 0.00182 0.00183 0.40489 D56 1.81659 -0.00021 0.00000 -0.00286 -0.00286 1.81373 D57 -1.78169 0.00011 0.00000 0.00131 0.00131 -1.78038 D58 -0.04902 0.00007 0.00000 0.00004 0.00004 -0.04897 D59 -0.50901 0.00018 0.00000 0.00016 0.00016 -0.50885 D60 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D61 0.35406 0.00005 0.00000 0.00182 0.00182 0.35588 D62 1.76758 -0.00016 0.00000 -0.00287 -0.00286 1.76472 D63 -1.83070 0.00017 0.00000 0.00131 0.00131 -1.82939 D64 0.46007 -0.00008 0.00000 -0.00008 -0.00008 0.45999 D65 0.00007 0.00003 0.00000 0.00004 0.00004 0.00011 D66 0.50903 -0.00016 0.00000 -0.00007 -0.00008 0.50896 D67 0.86314 -0.00011 0.00000 0.00170 0.00170 0.86484 D68 2.27666 -0.00032 0.00000 -0.00298 -0.00299 2.27368 D69 -1.32162 0.00001 0.00000 0.00119 0.00118 -1.32043 D70 -1.81736 0.00024 0.00000 0.00305 0.00305 -1.81431 D71 -2.27735 0.00035 0.00000 0.00317 0.00317 -2.27418 D72 -1.76840 0.00016 0.00000 0.00306 0.00306 -1.76534 D73 -1.41429 0.00021 0.00000 0.00483 0.00483 -1.40946 D74 -0.00077 0.00001 0.00000 0.00014 0.00014 -0.00062 D75 2.68414 0.00033 0.00000 0.00432 0.00432 2.68846 D76 1.78230 -0.00009 0.00000 -0.00133 -0.00133 1.78097 D77 1.32231 0.00002 0.00000 -0.00122 -0.00121 1.32109 D78 1.83126 -0.00016 0.00000 -0.00133 -0.00133 1.82994 D79 2.18537 -0.00011 0.00000 0.00044 0.00044 2.18582 D80 -2.68429 -0.00032 0.00000 -0.00424 -0.00424 -2.68853 D81 0.00062 0.00001 0.00000 -0.00007 -0.00007 0.00055 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.014285 0.001800 NO RMS Displacement 0.002826 0.001200 NO Predicted change in Energy=-8.464132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507504 -0.377693 -1.416083 2 1 0 1.498366 -0.069827 -1.047551 3 1 0 0.366305 -0.272425 -2.500663 4 6 0 -0.287789 -1.249140 -0.698537 5 1 0 -1.051108 -1.848001 -1.220935 6 6 0 -0.287914 -1.248798 0.698203 7 1 0 -1.051223 -1.847448 1.220848 8 6 0 0.507211 -0.376844 1.415484 9 1 0 0.366041 -0.271739 2.500076 10 1 0 1.498350 -0.069640 1.047119 11 6 0 -0.254234 1.462299 0.691809 12 1 0 -1.195546 1.320942 1.241705 13 1 0 0.532611 2.003616 1.238572 14 6 0 -0.254289 1.462464 -0.691053 15 1 0 -1.195450 1.320671 -1.241086 16 1 0 0.532734 2.003430 -1.237906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101093 0.000000 3 H 1.098787 1.853145 0.000000 4 C 1.380863 2.168626 2.151620 0.000000 5 H 2.151548 3.113163 2.475723 1.101903 0.000000 6 C 2.421099 2.761960 3.407939 1.396740 2.150489 7 H 3.397531 3.847853 4.282491 2.150545 2.441783 8 C 2.831567 2.672675 3.920072 2.421159 3.397553 9 H 3.920145 3.729421 5.000739 3.407922 4.282387 10 H 2.672833 2.094670 3.729532 2.762033 3.847905 11 C 2.899832 2.905923 3.685949 3.047309 3.905341 12 H 3.584631 3.798960 4.357009 3.345727 4.015926 13 H 3.566294 3.233915 4.380628 3.873741 4.836558 14 C 2.119476 2.355166 2.582570 2.711822 3.445994 15 H 2.411455 3.037695 2.561947 2.778874 3.172022 16 H 2.387914 2.295011 2.608021 3.397557 4.164417 6 7 8 9 10 6 C 0.000000 7 H 1.101899 0.000000 8 C 1.380948 2.151575 0.000000 9 H 2.151522 2.475464 1.098779 0.000000 10 H 2.168616 3.113054 1.101101 1.853119 0.000000 11 C 2.711314 3.445214 2.118006 2.580980 2.354704 12 H 2.778985 3.171744 2.410821 2.560993 3.037871 13 H 3.397566 4.164077 2.387160 2.606986 2.295146 14 C 3.046655 3.904611 2.898351 3.684505 2.905225 15 H 3.344643 4.014835 3.583012 4.355493 3.798079 16 H 3.872851 4.835665 3.564665 4.379120 3.232859 11 12 13 14 15 11 C 0.000000 12 H 1.099289 0.000000 13 H 1.100499 1.858113 0.000000 14 C 1.382862 2.154425 2.153023 0.000000 15 H 2.154537 2.482791 3.098599 1.099284 0.000000 16 H 2.153124 3.098583 2.476478 1.100499 1.858169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390859 -1.414325 0.509856 2 1 0 -0.081085 -1.047414 1.500725 3 1 0 -0.290724 -2.499365 0.368456 4 6 0 -1.259060 -0.692549 -0.285160 5 1 0 -1.860510 -1.211993 -1.048460 6 6 0 -1.252141 0.704174 -0.285050 7 1 0 -1.848460 1.229761 -1.048164 8 6 0 -0.376678 1.417207 0.510039 9 1 0 -0.266492 2.501316 0.369033 10 1 0 -0.071035 1.047232 1.501061 11 6 0 1.458902 0.685009 -0.251857 12 1 0 1.319968 1.235724 -1.193051 13 1 0 2.002927 1.229084 0.534984 14 6 0 1.452556 -0.697838 -0.252144 15 1 0 1.308007 -1.247039 -1.193372 16 1 0 1.991081 -1.247366 0.534690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3784401 3.8583023 2.4514025 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1975740933 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111702195060 A.U. after 11 cycles Convg = 0.2619D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256615 0.000957314 -0.000097672 2 1 0.000132338 -0.000691673 -0.000196189 3 1 0.000016895 0.000195583 -0.000022881 4 6 -0.000055919 -0.001011067 -0.000517643 5 1 -0.000179540 0.000270037 -0.000153136 6 6 -0.000036773 -0.001015257 0.000532643 7 1 -0.000181041 0.000270894 0.000145146 8 6 0.000261457 0.000875120 0.000107553 9 1 0.000019757 0.000204189 0.000047947 10 1 0.000140856 -0.000686179 0.000190826 11 6 -0.000103404 0.000887542 0.000030804 12 1 0.000026378 -0.000544665 0.000185355 13 1 -0.000122065 -0.000010905 0.000184522 14 6 -0.000080034 0.000864080 -0.000089199 15 1 0.000041492 -0.000540814 -0.000174469 16 1 -0.000137011 -0.000024199 -0.000173607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015257 RMS 0.000412382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000955022 RMS 0.000137235 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04164 0.00789 0.00946 0.01805 0.02398 Eigenvalues --- 0.02582 0.02959 0.04119 0.04302 0.04361 Eigenvalues --- 0.04655 0.04665 0.05267 0.05504 0.05659 Eigenvalues --- 0.05780 0.05922 0.06475 0.07552 0.08304 Eigenvalues --- 0.09251 0.09743 0.09891 0.11900 0.12695 Eigenvalues --- 0.13279 0.13311 0.16641 0.27144 0.27278 Eigenvalues --- 0.29657 0.30080 0.30909 0.30914 0.31796 Eigenvalues --- 0.31995 0.36560 0.36706 0.37196 0.38411 Eigenvalues --- 0.41755 0.47861 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R20 R6 1 0.35143 0.34176 0.19769 0.19035 0.17934 R19 D2 D29 R5 R18 1 0.17203 -0.16730 0.16596 0.16505 0.15915 RFO step: Lambda0=4.793821642D-07 Lambda=-7.97641758D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493138 RMS(Int)= 0.00002743 Iteration 2 RMS(Cart)= 0.00001909 RMS(Int)= 0.00001561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08076 -0.00014 0.00000 -0.00017 -0.00013 2.08063 R2 2.07641 0.00003 0.00000 0.00023 0.00025 2.07665 R3 2.60945 0.00052 0.00000 0.00418 0.00417 2.61363 R4 4.00523 0.00004 0.00000 -0.00336 -0.00336 4.00187 R5 4.55699 -0.00011 0.00000 -0.01954 -0.01955 4.53744 R6 4.51250 -0.00007 0.00000 -0.01268 -0.01267 4.49983 R7 4.45062 0.00032 0.00000 0.01801 0.01799 4.46861 R8 4.88035 -0.00003 0.00000 -0.01752 -0.01754 4.86281 R9 2.08229 0.00005 0.00000 0.00048 0.00048 2.08278 R10 2.63946 0.00096 0.00000 0.00424 0.00423 2.64369 R11 5.12460 0.00025 0.00000 -0.00539 -0.00539 5.11921 R12 2.08229 0.00005 0.00000 0.00038 0.00038 2.08267 R13 2.60961 0.00050 0.00000 0.00395 0.00394 2.61355 R14 5.12364 0.00026 0.00000 -0.00727 -0.00727 5.11637 R15 2.07639 0.00004 0.00000 0.00022 0.00024 2.07663 R16 2.08078 -0.00013 0.00000 -0.00013 -0.00009 2.08069 R17 4.00245 0.00006 0.00000 -0.00867 -0.00867 3.99379 R18 4.55579 -0.00010 0.00000 -0.02280 -0.02280 4.53299 R19 4.51108 -0.00005 0.00000 -0.01598 -0.01597 4.49511 R20 4.87735 -0.00002 0.00000 -0.02226 -0.02227 4.85508 R21 4.44975 0.00032 0.00000 0.01539 0.01536 4.46511 R22 2.07736 0.00011 0.00000 0.00040 0.00041 2.07777 R23 2.07964 0.00004 0.00000 -0.00010 -0.00011 2.07954 R24 2.61323 0.00047 0.00000 0.00292 0.00293 2.61616 R25 2.07735 0.00009 0.00000 0.00035 0.00036 2.07771 R26 2.07964 0.00003 0.00000 -0.00012 -0.00013 2.07952 A1 2.00338 0.00004 0.00000 -0.00146 -0.00143 2.00196 A2 2.11860 -0.00011 0.00000 -0.00055 -0.00054 2.11806 A3 1.99796 0.00023 0.00000 0.01420 0.01420 2.01216 A4 1.25214 0.00022 0.00000 0.01120 0.01120 1.26334 A5 2.09366 0.00005 0.00000 0.00209 0.00205 2.09571 A6 1.48410 -0.00005 0.00000 -0.00757 -0.00753 1.47656 A7 1.55027 -0.00008 0.00000 -0.01020 -0.01020 1.54007 A8 1.57083 -0.00008 0.00000 -0.00639 -0.00640 1.56443 A9 2.21006 -0.00004 0.00000 -0.00079 -0.00080 2.20926 A10 0.79506 0.00004 0.00000 0.00369 0.00369 0.79875 A11 2.08932 -0.00005 0.00000 -0.00054 -0.00054 2.08878 A12 2.11710 -0.00005 0.00000 -0.00241 -0.00241 2.11469 A13 2.06480 0.00008 0.00000 0.00250 0.00249 2.06730 A14 2.15712 -0.00010 0.00000 -0.00467 -0.00467 2.15245 A15 1.56779 -0.00004 0.00000 -0.00080 -0.00080 1.56699 A16 2.06490 0.00008 0.00000 0.00274 0.00274 2.06764 A17 2.11708 -0.00005 0.00000 -0.00252 -0.00252 2.11456 A18 1.56868 -0.00005 0.00000 0.00054 0.00054 1.56922 A19 2.08925 -0.00005 0.00000 -0.00068 -0.00068 2.08856 A20 2.15672 -0.00010 0.00000 -0.00499 -0.00500 2.15172 A21 2.09339 0.00006 0.00000 0.00135 0.00131 2.09470 A22 2.11844 -0.00012 0.00000 -0.00069 -0.00070 2.11775 A23 1.57135 -0.00009 0.00000 -0.00536 -0.00538 1.56597 A24 2.21090 -0.00004 0.00000 0.00102 0.00101 2.21191 A25 2.00334 0.00003 0.00000 -0.00158 -0.00155 2.00179 A26 1.48373 -0.00005 0.00000 -0.00775 -0.00772 1.47601 A27 1.54993 -0.00009 0.00000 -0.01030 -0.01030 1.53962 A28 1.99892 0.00023 0.00000 0.01568 0.01568 2.01461 A29 1.25288 0.00021 0.00000 0.01201 0.01201 1.26489 A30 0.79528 0.00004 0.00000 0.00433 0.00434 0.79962 A31 0.83596 0.00010 0.00000 0.00362 0.00362 0.83958 A32 0.87416 0.00000 0.00000 0.00054 0.00054 0.87469 A33 1.42994 -0.00015 0.00000 -0.01165 -0.01165 1.41828 A34 2.09388 0.00003 0.00000 -0.00229 -0.00229 2.09158 A35 1.57327 0.00005 0.00000 0.00017 0.00017 1.57344 A36 1.91962 0.00010 0.00000 -0.00019 -0.00020 1.91943 A37 0.76456 -0.00003 0.00000 0.00112 0.00110 0.76566 A38 1.33762 -0.00009 0.00000 -0.00760 -0.00756 1.33006 A39 1.38020 -0.00010 0.00000 -0.00678 -0.00678 1.37342 A40 2.34718 0.00012 0.00000 0.00289 0.00288 2.35006 A41 2.06939 -0.00016 0.00000 -0.00915 -0.00919 2.06020 A42 1.27958 0.00004 0.00000 -0.00157 -0.00156 1.27802 A43 1.72238 0.00007 0.00000 -0.00062 -0.00060 1.72177 A44 2.01193 -0.00001 0.00000 0.00249 0.00244 2.01436 A45 2.09464 0.00002 0.00000 0.00018 0.00015 2.09479 A46 2.09071 0.00002 0.00000 0.00304 0.00303 2.09374 A47 1.91980 0.00010 0.00000 -0.00017 -0.00018 1.91962 A48 0.76418 -0.00003 0.00000 0.00046 0.00045 0.76463 A49 0.87398 0.00000 0.00000 0.00021 0.00020 0.87418 A50 1.72264 0.00006 0.00000 -0.00039 -0.00037 1.72227 A51 2.06857 -0.00016 0.00000 -0.01027 -0.01030 2.05828 A52 1.27908 0.00004 0.00000 -0.00209 -0.00209 1.27699 A53 0.83567 0.00010 0.00000 0.00329 0.00329 0.83896 A54 2.34705 0.00011 0.00000 0.00247 0.00246 2.34951 A55 1.33716 -0.00009 0.00000 -0.00809 -0.00804 1.32912 A56 1.37982 -0.00009 0.00000 -0.00733 -0.00733 1.37249 A57 1.57344 0.00004 0.00000 0.00009 0.00009 1.57353 A58 1.42939 -0.00014 0.00000 -0.01220 -0.01220 1.41719 A59 2.09323 0.00003 0.00000 -0.00309 -0.00309 2.09014 A60 2.09483 0.00002 0.00000 0.00045 0.00042 2.09524 A61 2.09087 0.00002 0.00000 0.00346 0.00345 2.09432 A62 2.01203 -0.00001 0.00000 0.00241 0.00235 2.01438 D1 -2.71791 0.00005 0.00000 0.00605 0.00606 -2.71184 D2 0.59207 0.00021 0.00000 0.00900 0.00901 0.60107 D3 0.01705 -0.00003 0.00000 0.00595 0.00596 0.02301 D4 -2.95617 0.00013 0.00000 0.00889 0.00891 -2.94726 D5 1.48775 -0.00014 0.00000 -0.00662 -0.00660 1.48115 D6 -1.48546 0.00002 0.00000 -0.00368 -0.00366 -1.48912 D7 1.99823 -0.00015 0.00000 -0.00858 -0.00858 1.98965 D8 -0.97498 0.00002 0.00000 -0.00564 -0.00563 -0.98062 D9 2.97561 -0.00018 0.00000 -0.00262 -0.00263 2.97298 D10 0.00011 0.00000 0.00000 0.00059 0.00059 0.00070 D11 0.72718 -0.00005 0.00000 0.00189 0.00189 0.72907 D12 0.00010 0.00000 0.00000 0.00056 0.00056 0.00066 D13 -2.97540 0.00017 0.00000 0.00376 0.00378 -2.97162 D14 -2.24833 0.00012 0.00000 0.00507 0.00508 -2.24325 D15 2.24837 -0.00012 0.00000 -0.00459 -0.00459 2.24377 D16 -0.72713 0.00005 0.00000 -0.00138 -0.00137 -0.72851 D17 -0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00014 D18 -2.34202 0.00007 0.00000 -0.00003 -0.00001 -2.34203 D19 -1.30930 -0.00001 0.00000 -0.00092 -0.00092 -1.31022 D20 2.17408 0.00002 0.00000 0.00059 0.00059 2.17467 D21 0.07385 0.00000 0.00000 -0.00084 -0.00084 0.07301 D22 -1.92576 0.00009 0.00000 0.00362 0.00361 -1.92215 D23 1.76722 0.00004 0.00000 -0.00047 -0.00046 1.76676 D24 2.79994 -0.00004 0.00000 -0.00136 -0.00137 2.79857 D25 0.00013 0.00000 0.00000 0.00014 0.00014 0.00028 D26 -2.10010 -0.00002 0.00000 -0.00128 -0.00129 -2.10138 D27 2.18348 0.00006 0.00000 0.00318 0.00316 2.18665 D28 2.95687 -0.00014 0.00000 -0.00737 -0.00739 2.94949 D29 -0.59274 -0.00021 0.00000 -0.01038 -0.01040 -0.60314 D30 1.48628 -0.00003 0.00000 0.00476 0.00474 1.49102 D31 0.97573 -0.00002 0.00000 0.00639 0.00640 0.98212 D32 -0.01635 0.00002 0.00000 -0.00444 -0.00444 -0.02079 D33 2.71722 -0.00004 0.00000 -0.00745 -0.00745 2.70977 D34 -1.48694 0.00014 0.00000 0.00770 0.00768 -1.47926 D35 -1.99749 0.00014 0.00000 0.00932 0.00934 -1.98816 D36 -2.79975 0.00003 0.00000 0.00149 0.00149 -2.79826 D37 -1.76672 -0.00004 0.00000 0.00120 0.00117 -1.76555 D38 2.10015 0.00002 0.00000 0.00123 0.00124 2.10139 D39 -2.18316 -0.00007 0.00000 -0.00276 -0.00275 -2.18591 D40 0.00013 0.00000 0.00000 0.00014 0.00014 0.00028 D41 1.30884 0.00002 0.00000 -0.00019 -0.00019 1.30865 D42 2.34187 -0.00006 0.00000 -0.00048 -0.00050 2.34136 D43 -0.07445 0.00001 0.00000 -0.00045 -0.00044 -0.07488 D44 1.92542 -0.00009 0.00000 -0.00444 -0.00442 1.92100 D45 -2.17447 -0.00002 0.00000 -0.00153 -0.00153 -2.17600 D46 -0.40492 -0.00008 0.00000 -0.00273 -0.00273 -0.40765 D47 -0.86479 0.00000 0.00000 -0.00035 -0.00035 -0.86514 D48 -0.35595 -0.00011 0.00000 -0.00366 -0.00367 -0.35962 D49 -0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00014 D50 1.40877 -0.00014 0.00000 -0.01420 -0.01420 1.39457 D51 -2.18534 -0.00008 0.00000 0.00223 0.00223 -2.18311 D52 0.00004 0.00000 0.00000 0.00005 0.00005 0.00009 D53 -0.45983 0.00008 0.00000 0.00243 0.00244 -0.45740 D54 0.04901 -0.00003 0.00000 -0.00088 -0.00089 0.04812 D55 0.40489 0.00008 0.00000 0.00270 0.00271 0.40760 D56 1.81373 -0.00006 0.00000 -0.01142 -0.01142 1.80231 D57 -1.78038 0.00000 0.00000 0.00501 0.00501 -1.77537 D58 -0.04897 0.00003 0.00000 0.00095 0.00096 -0.04801 D59 -0.50885 0.00011 0.00000 0.00332 0.00334 -0.50550 D60 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D61 0.35588 0.00011 0.00000 0.00360 0.00361 0.35949 D62 1.76472 -0.00003 0.00000 -0.01053 -0.01052 1.75420 D63 -1.82939 0.00003 0.00000 0.00590 0.00592 -1.82347 D64 0.45999 -0.00009 0.00000 -0.00206 -0.00207 0.45792 D65 0.00011 0.00000 0.00000 0.00032 0.00031 0.00043 D66 0.50896 -0.00011 0.00000 -0.00299 -0.00301 0.50594 D67 0.86484 0.00000 0.00000 0.00059 0.00059 0.86542 D68 2.27368 -0.00014 0.00000 -0.01353 -0.01354 2.26013 D69 -1.32043 -0.00008 0.00000 0.00290 0.00289 -1.31754 D70 -1.81431 0.00006 0.00000 0.01069 0.01069 -1.80362 D71 -2.27418 0.00014 0.00000 0.01306 0.01307 -2.26111 D72 -1.76534 0.00003 0.00000 0.00975 0.00974 -1.75560 D73 -1.40946 0.00014 0.00000 0.01334 0.01334 -1.39612 D74 -0.00062 0.00000 0.00000 -0.00079 -0.00079 -0.00141 D75 2.68846 0.00006 0.00000 0.01564 0.01565 2.70411 D76 1.78097 -0.00001 0.00000 -0.00417 -0.00418 1.77679 D77 1.32109 0.00008 0.00000 -0.00180 -0.00179 1.31930 D78 1.82994 -0.00003 0.00000 -0.00510 -0.00512 1.82481 D79 2.18582 0.00008 0.00000 -0.00152 -0.00152 2.18429 D80 -2.68853 -0.00006 0.00000 -0.01564 -0.01565 -2.70418 D81 0.00055 0.00000 0.00000 0.00078 0.00078 0.00133 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.026259 0.001800 NO RMS Displacement 0.004929 0.001200 NO Predicted change in Energy=-3.997805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510050 -0.375015 -1.415952 2 1 0 1.504296 -0.076685 -1.048904 3 1 0 0.367007 -0.260186 -2.499452 4 6 0 -0.289602 -1.247151 -0.699836 5 1 0 -1.055198 -1.841487 -1.224602 6 6 0 -0.289844 -1.246258 0.699143 7 1 0 -1.055046 -1.840289 1.224709 8 6 0 0.508987 -0.372601 1.414248 9 1 0 0.366154 -0.258690 2.497858 10 1 0 1.503899 -0.075761 1.047701 11 6 0 -0.255559 1.460985 0.693155 12 1 0 -1.195006 1.307046 1.243298 13 1 0 0.530817 1.999829 1.242913 14 6 0 -0.255686 1.461590 -0.691258 15 1 0 -1.194740 1.306857 -1.241785 16 1 0 0.531037 1.999683 -1.241236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101022 0.000000 3 H 1.098917 1.852347 0.000000 4 C 1.383071 2.170232 2.154959 0.000000 5 H 2.153405 3.113905 2.479600 1.102158 0.000000 6 C 2.423328 2.764508 3.410982 1.398979 2.154266 7 H 3.401418 3.850954 4.288162 2.154436 2.449312 8 C 2.830201 2.673074 3.917887 2.423207 3.401151 9 H 3.918182 3.729345 4.997310 3.410619 4.287447 10 H 2.673364 2.096605 3.729454 2.764541 3.850991 11 C 2.899204 2.914839 3.680048 3.045584 3.901735 12 H 3.578848 3.801990 4.347905 3.334584 4.002916 13 H 3.565091 3.242220 4.374904 3.871723 4.833195 14 C 2.117699 2.364685 2.573290 2.708967 3.440057 15 H 2.401111 3.039109 2.544877 2.763320 3.151481 16 H 2.381209 2.301202 2.591722 3.392417 4.155840 6 7 8 9 10 6 C 0.000000 7 H 1.102101 0.000000 8 C 1.383034 2.153191 0.000000 9 H 2.154298 2.478340 1.098903 0.000000 10 H 2.170039 3.113373 1.101055 1.852265 0.000000 11 C 2.707467 3.438043 2.113420 2.569195 2.362834 12 H 2.763112 3.150500 2.398756 2.542178 3.038832 13 H 3.392086 4.154732 2.378709 2.588998 2.300667 14 C 3.044146 3.900296 2.895192 3.676481 2.912656 15 H 3.332332 4.000954 3.574602 4.344221 3.799478 16 H 3.869761 4.831349 3.560873 4.371300 3.239315 11 12 13 14 15 11 C 0.000000 12 H 1.099507 0.000000 13 H 1.100443 1.859681 0.000000 14 C 1.384413 2.156088 2.156224 0.000000 15 H 2.156341 2.485084 3.103463 1.099475 0.000000 16 H 2.156570 3.103527 2.484148 1.100433 1.859654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399897 -1.411287 0.512327 2 1 0 -0.096355 -1.048510 1.506563 3 1 0 -0.298679 -2.496059 0.368646 4 6 0 -1.263567 -0.683934 -0.286370 5 1 0 -1.864906 -1.200848 -1.051840 6 6 0 -1.245234 0.714925 -0.285888 7 1 0 -1.833174 1.248258 -1.050421 8 6 0 -0.362202 1.418663 0.512728 9 1 0 -0.234885 2.500844 0.370379 10 1 0 -0.069295 1.047921 1.507251 11 6 0 1.461746 0.675170 -0.253419 12 1 0 1.314055 1.227684 -1.192477 13 1 0 2.007922 1.217754 0.532882 14 6 0 1.445092 -0.709143 -0.254262 15 1 0 1.282885 -1.257204 -1.193497 16 1 0 1.976808 -1.266199 0.531815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3713057 3.8670410 2.4560645 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2117246509 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111685034244 A.U. after 12 cycles Convg = 0.3726D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001050944 0.000271463 0.001038598 2 1 -0.000074160 -0.000517218 0.000009423 3 1 0.000024938 -0.000356741 0.000035896 4 6 0.000919055 0.000003350 0.001739805 5 1 0.000096913 0.000407872 0.000227903 6 6 0.000827131 -0.000159204 -0.001928016 7 1 0.000053387 0.000388643 -0.000247714 8 6 -0.000805594 0.000178851 -0.000808630 9 1 0.000040928 -0.000298353 0.000046862 10 1 -0.000037571 -0.000508043 -0.000021281 11 6 0.000517445 -0.000598674 -0.000870094 12 1 -0.000114207 0.000355373 -0.000069481 13 1 -0.000441374 0.000616989 -0.000153158 14 6 0.000580131 -0.000674123 0.000716969 15 1 -0.000077369 0.000328620 0.000090453 16 1 -0.000458709 0.000561195 0.000192465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928016 RMS 0.000598680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002566021 RMS 0.000273793 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04158 0.00907 0.01042 0.01807 0.02413 Eigenvalues --- 0.02588 0.02963 0.03405 0.04285 0.04361 Eigenvalues --- 0.04547 0.04640 0.05262 0.05499 0.05512 Eigenvalues --- 0.05788 0.05898 0.06451 0.07561 0.08306 Eigenvalues --- 0.09269 0.09764 0.09897 0.11870 0.12657 Eigenvalues --- 0.13275 0.13310 0.16626 0.27129 0.27250 Eigenvalues --- 0.29718 0.30117 0.30921 0.30927 0.31841 Eigenvalues --- 0.32005 0.36560 0.36692 0.37167 0.38390 Eigenvalues --- 0.41697 0.47869 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R8 R6 1 0.35332 0.35304 0.22766 0.22618 0.20282 R19 R18 R5 R14 R11 1 0.20180 0.19356 0.19356 0.17051 0.16866 RFO step: Lambda0=7.402887469D-06 Lambda=-4.54371276D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170081 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 -0.00012 0.00000 -0.00032 -0.00032 2.08031 R2 2.07665 0.00003 0.00000 -0.00025 -0.00025 2.07640 R3 2.61363 -0.00089 0.00000 -0.00293 -0.00293 2.61070 R4 4.00187 -0.00017 0.00000 0.00359 0.00359 4.00546 R5 4.53744 0.00004 0.00000 0.00506 0.00506 4.54250 R6 4.49983 0.00019 0.00000 0.00742 0.00742 4.50725 R7 4.46861 0.00002 0.00000 0.00225 0.00225 4.47086 R8 4.86281 -0.00009 0.00000 0.00564 0.00564 4.86845 R9 2.08278 -0.00040 0.00000 -0.00081 -0.00081 2.08197 R10 2.64369 -0.00257 0.00000 -0.00379 -0.00379 2.63990 R11 5.11921 -0.00018 0.00000 0.00666 0.00666 5.12587 R12 2.08267 -0.00036 0.00000 -0.00068 -0.00068 2.08199 R13 2.61355 -0.00067 0.00000 -0.00224 -0.00224 2.61131 R14 5.11637 -0.00011 0.00000 0.00791 0.00791 5.12428 R15 2.07663 0.00008 0.00000 -0.00006 -0.00007 2.07656 R16 2.08069 -0.00011 0.00000 -0.00024 -0.00024 2.08045 R17 3.99379 -0.00013 0.00000 0.00712 0.00712 4.00090 R18 4.53299 0.00010 0.00000 0.00734 0.00734 4.54033 R19 4.49511 0.00021 0.00000 0.00967 0.00967 4.50477 R20 4.85508 -0.00004 0.00000 0.00854 0.00855 4.86362 R21 4.46511 0.00006 0.00000 0.00393 0.00393 4.46904 R22 2.07777 -0.00004 0.00000 -0.00024 -0.00024 2.07753 R23 2.07954 -0.00018 0.00000 -0.00029 -0.00029 2.07924 R24 2.61616 -0.00149 0.00000 -0.00324 -0.00324 2.61292 R25 2.07771 -0.00006 0.00000 -0.00032 -0.00032 2.07738 R26 2.07952 -0.00023 0.00000 -0.00046 -0.00046 2.07905 A1 2.00196 -0.00001 0.00000 0.00037 0.00036 2.00232 A2 2.11806 -0.00008 0.00000 -0.00083 -0.00083 2.11723 A3 2.01216 0.00010 0.00000 -0.00105 -0.00105 2.01111 A4 1.26334 0.00016 0.00000 0.00025 0.00025 1.26359 A5 2.09571 -0.00008 0.00000 -0.00104 -0.00104 2.09467 A6 1.47656 0.00004 0.00000 0.00174 0.00174 1.47830 A7 1.54007 0.00006 0.00000 0.00190 0.00190 1.54198 A8 1.56443 0.00025 0.00000 0.00290 0.00290 1.56733 A9 2.20926 0.00019 0.00000 0.00170 0.00170 2.21096 A10 0.79875 -0.00008 0.00000 -0.00135 -0.00135 0.79739 A11 2.08878 0.00000 0.00000 -0.00008 -0.00008 2.08870 A12 2.11469 0.00003 0.00000 0.00002 0.00002 2.11471 A13 2.06730 -0.00004 0.00000 -0.00031 -0.00032 2.06698 A14 2.15245 -0.00008 0.00000 -0.00150 -0.00150 2.15095 A15 1.56699 0.00011 0.00000 0.00053 0.00053 1.56753 A16 2.06764 -0.00004 0.00000 -0.00056 -0.00057 2.06707 A17 2.11456 0.00005 0.00000 0.00016 0.00016 2.11471 A18 1.56922 0.00010 0.00000 -0.00042 -0.00042 1.56880 A19 2.08856 -0.00001 0.00000 0.00003 0.00003 2.08859 A20 2.15172 -0.00007 0.00000 -0.00124 -0.00124 2.15049 A21 2.09470 -0.00002 0.00000 -0.00020 -0.00020 2.09450 A22 2.11775 -0.00012 0.00000 -0.00086 -0.00086 2.11689 A23 1.56597 0.00022 0.00000 0.00213 0.00213 1.56810 A24 2.21191 0.00014 0.00000 0.00037 0.00037 2.21228 A25 2.00179 -0.00001 0.00000 0.00037 0.00037 2.00216 A26 1.47601 0.00004 0.00000 0.00169 0.00169 1.47771 A27 1.53962 0.00004 0.00000 0.00166 0.00166 1.54128 A28 2.01461 0.00010 0.00000 -0.00208 -0.00207 2.01253 A29 1.26489 0.00016 0.00000 -0.00030 -0.00030 1.26459 A30 0.79962 -0.00008 0.00000 -0.00179 -0.00179 0.79783 A31 0.83958 -0.00011 0.00000 -0.00197 -0.00197 0.83761 A32 0.87469 -0.00018 0.00000 -0.00203 -0.00203 0.87267 A33 1.41828 0.00018 0.00000 0.00143 0.00143 1.41971 A34 2.09158 0.00006 0.00000 0.00031 0.00031 2.09189 A35 1.57344 -0.00013 0.00000 -0.00005 -0.00005 1.57339 A36 1.91943 -0.00021 0.00000 -0.00075 -0.00075 1.91867 A37 0.76566 -0.00001 0.00000 -0.00114 -0.00114 0.76452 A38 1.33006 0.00011 0.00000 0.00108 0.00108 1.33113 A39 1.37342 0.00019 0.00000 0.00207 0.00207 1.37549 A40 2.35006 -0.00019 0.00000 -0.00171 -0.00171 2.34835 A41 2.06020 0.00010 0.00000 0.00010 0.00010 2.06030 A42 1.27802 0.00024 0.00000 0.00221 0.00221 1.28022 A43 1.72177 -0.00016 0.00000 -0.00038 -0.00038 1.72139 A44 2.01436 -0.00002 0.00000 -0.00037 -0.00037 2.01399 A45 2.09479 -0.00006 0.00000 -0.00026 -0.00026 2.09452 A46 2.09374 0.00002 0.00000 -0.00009 -0.00009 2.09365 A47 1.91962 -0.00022 0.00000 -0.00097 -0.00097 1.91866 A48 0.76463 -0.00001 0.00000 -0.00077 -0.00077 0.76386 A49 0.87418 -0.00021 0.00000 -0.00191 -0.00190 0.87227 A50 1.72227 -0.00017 0.00000 -0.00068 -0.00068 1.72159 A51 2.05828 0.00009 0.00000 0.00077 0.00077 2.05905 A52 1.27699 0.00025 0.00000 0.00252 0.00252 1.27951 A53 0.83896 -0.00016 0.00000 -0.00200 -0.00200 0.83697 A54 2.34951 -0.00021 0.00000 -0.00171 -0.00171 2.34779 A55 1.32912 0.00011 0.00000 0.00138 0.00138 1.33050 A56 1.37249 0.00022 0.00000 0.00258 0.00258 1.37507 A57 1.57353 -0.00008 0.00000 -0.00006 -0.00006 1.57347 A58 1.41719 0.00017 0.00000 0.00172 0.00172 1.41892 A59 2.09014 0.00004 0.00000 0.00071 0.00072 2.09086 A60 2.09524 -0.00004 0.00000 -0.00045 -0.00045 2.09480 A61 2.09432 -0.00001 0.00000 -0.00043 -0.00043 2.09389 A62 2.01438 0.00001 0.00000 -0.00013 -0.00013 2.01424 D1 -2.71184 0.00017 0.00000 -0.00126 -0.00126 -2.71310 D2 0.60107 0.00022 0.00000 0.00131 0.00131 0.60238 D3 0.02301 -0.00031 0.00000 -0.00550 -0.00550 0.01751 D4 -2.94726 -0.00026 0.00000 -0.00294 -0.00294 -2.95019 D5 1.48115 -0.00010 0.00000 -0.00172 -0.00172 1.47942 D6 -1.48912 -0.00005 0.00000 0.00084 0.00084 -1.48828 D7 1.98965 -0.00011 0.00000 -0.00203 -0.00203 1.98762 D8 -0.98062 -0.00006 0.00000 0.00053 0.00053 -0.98009 D9 2.97298 -0.00006 0.00000 -0.00291 -0.00291 2.97007 D10 0.00070 0.00000 0.00000 -0.00034 -0.00034 0.00036 D11 0.72907 -0.00002 0.00000 -0.00087 -0.00087 0.72819 D12 0.00066 -0.00001 0.00000 -0.00040 -0.00040 0.00026 D13 -2.97162 0.00004 0.00000 0.00217 0.00217 -2.96945 D14 -2.24325 0.00003 0.00000 0.00164 0.00164 -2.24162 D15 2.24377 -0.00004 0.00000 -0.00200 -0.00199 2.24178 D16 -0.72851 0.00001 0.00000 0.00057 0.00057 -0.72793 D17 -0.00014 -0.00001 0.00000 0.00004 0.00004 -0.00010 D18 -2.34203 -0.00011 0.00000 -0.00127 -0.00127 -2.34330 D19 -1.31022 0.00007 0.00000 -0.00045 -0.00045 -1.31067 D20 2.17467 0.00001 0.00000 -0.00074 -0.00074 2.17393 D21 0.07301 0.00006 0.00000 -0.00015 -0.00015 0.07286 D22 -1.92215 -0.00005 0.00000 -0.00102 -0.00102 -1.92317 D23 1.76676 -0.00011 0.00000 -0.00061 -0.00062 1.76615 D24 2.79857 0.00006 0.00000 0.00021 0.00021 2.79878 D25 0.00028 0.00001 0.00000 -0.00008 -0.00008 0.00019 D26 -2.10138 0.00006 0.00000 0.00051 0.00051 -2.10087 D27 2.18665 -0.00005 0.00000 -0.00036 -0.00036 2.18628 D28 2.94949 0.00021 0.00000 0.00155 0.00155 2.95103 D29 -0.60314 -0.00020 0.00000 -0.00033 -0.00033 -0.60347 D30 1.49102 0.00004 0.00000 -0.00166 -0.00167 1.48935 D31 0.98212 0.00003 0.00000 -0.00117 -0.00117 0.98095 D32 -0.02079 0.00026 0.00000 0.00420 0.00420 -0.01659 D33 2.70977 -0.00014 0.00000 0.00232 0.00232 2.71209 D34 -1.47926 0.00009 0.00000 0.00099 0.00099 -1.47827 D35 -1.98816 0.00008 0.00000 0.00148 0.00148 -1.98667 D36 -2.79826 -0.00005 0.00000 -0.00031 -0.00031 -2.79857 D37 -1.76555 0.00008 0.00000 0.00005 0.00005 -1.76550 D38 2.10139 -0.00004 0.00000 -0.00046 -0.00046 2.10093 D39 -2.18591 0.00005 0.00000 -0.00006 -0.00006 -2.18597 D40 0.00028 0.00001 0.00000 -0.00009 -0.00008 0.00019 D41 1.30865 -0.00004 0.00000 0.00131 0.00131 1.30995 D42 2.34136 0.00009 0.00000 0.00166 0.00166 2.34302 D43 -0.07488 -0.00003 0.00000 0.00115 0.00115 -0.07373 D44 1.92100 0.00006 0.00000 0.00155 0.00155 1.92255 D45 -2.17600 0.00002 0.00000 0.00153 0.00153 -2.17447 D46 -0.40765 0.00016 0.00000 0.00155 0.00155 -0.40610 D47 -0.86514 0.00020 0.00000 0.00191 0.00191 -0.86323 D48 -0.35962 0.00018 0.00000 0.00166 0.00166 -0.35796 D49 -0.00014 -0.00001 0.00000 0.00004 0.00004 -0.00010 D50 1.39457 0.00015 0.00000 0.00205 0.00205 1.39662 D51 -2.18311 0.00001 0.00000 -0.00061 -0.00061 -2.18372 D52 0.00009 0.00001 0.00000 0.00003 0.00003 0.00012 D53 -0.45740 0.00005 0.00000 0.00039 0.00039 -0.45700 D54 0.04812 0.00002 0.00000 0.00014 0.00014 0.04826 D55 0.40760 -0.00016 0.00000 -0.00148 -0.00147 0.40612 D56 1.80231 -0.00001 0.00000 0.00053 0.00053 1.80284 D57 -1.77537 -0.00014 0.00000 -0.00213 -0.00213 -1.77750 D58 -0.04801 -0.00001 0.00000 0.00002 0.00002 -0.04800 D59 -0.50550 0.00003 0.00000 0.00038 0.00038 -0.50512 D60 0.00001 0.00000 0.00000 0.00013 0.00013 0.00014 D61 0.35949 -0.00018 0.00000 -0.00149 -0.00149 0.35800 D62 1.75420 -0.00003 0.00000 0.00052 0.00052 1.75472 D63 -1.82347 -0.00017 0.00000 -0.00215 -0.00214 -1.82562 D64 0.45792 -0.00003 0.00000 -0.00048 -0.00048 0.45744 D65 0.00043 0.00001 0.00000 -0.00012 -0.00011 0.00031 D66 0.50594 -0.00001 0.00000 -0.00037 -0.00037 0.50558 D67 0.86542 -0.00020 0.00000 -0.00198 -0.00198 0.86344 D68 2.26013 -0.00004 0.00000 0.00002 0.00002 2.26016 D69 -1.31754 -0.00018 0.00000 -0.00264 -0.00264 -1.32018 D70 -1.80362 0.00002 0.00000 -0.00010 -0.00010 -1.80372 D71 -2.26111 0.00006 0.00000 0.00026 0.00026 -2.26085 D72 -1.75560 0.00003 0.00000 0.00001 0.00001 -1.75559 D73 -1.39612 -0.00015 0.00000 -0.00161 -0.00160 -1.39772 D74 -0.00141 0.00000 0.00000 0.00040 0.00040 -0.00100 D75 2.70411 -0.00013 0.00000 -0.00226 -0.00226 2.70184 D76 1.77679 0.00016 0.00000 0.00185 0.00185 1.77864 D77 1.31930 0.00020 0.00000 0.00222 0.00222 1.32151 D78 1.82481 0.00017 0.00000 0.00196 0.00196 1.82678 D79 2.18429 -0.00001 0.00000 0.00035 0.00035 2.18464 D80 -2.70418 0.00014 0.00000 0.00236 0.00236 -2.70183 D81 0.00133 0.00001 0.00000 -0.00031 -0.00031 0.00102 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.007236 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-1.903069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509240 -0.375958 -1.413917 2 1 0 1.503295 -0.077732 -1.046772 3 1 0 0.366935 -0.263859 -2.497666 4 6 0 -0.288117 -1.248555 -0.698799 5 1 0 -1.054161 -1.841848 -1.223192 6 6 0 -0.288266 -1.248106 0.698176 7 1 0 -1.054233 -1.841238 1.222885 8 6 0 0.508812 -0.374556 1.413074 9 1 0 0.366612 -0.262519 2.496928 10 1 0 1.503279 -0.077190 1.046121 11 6 0 -0.255724 1.463343 0.691902 12 1 0 -1.195363 1.310411 1.241747 13 1 0 0.530055 2.002984 1.241421 14 6 0 -0.255834 1.463732 -0.690795 15 1 0 -1.195192 1.310202 -1.240798 16 1 0 0.530229 2.002757 -1.240314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100854 0.000000 3 H 1.098785 1.852310 0.000000 4 C 1.381520 2.168195 2.152822 0.000000 5 H 2.151611 3.111882 2.476660 1.101729 0.000000 6 C 2.420247 2.761215 3.407555 1.396974 2.151924 7 H 3.397678 3.847369 4.283729 2.151993 2.446077 8 C 2.826992 2.669821 3.914878 2.420533 3.397901 9 H 3.915089 3.726125 4.994594 3.407874 4.283943 10 H 2.670049 2.092893 3.726197 2.761510 3.847635 11 C 2.898737 2.914113 3.680255 3.047867 3.902483 12 H 3.577997 3.800923 4.347678 3.337232 4.004073 13 H 3.565196 3.242284 4.375609 3.873805 4.833921 14 C 2.119600 2.365876 2.576275 2.712492 3.442039 15 H 2.403788 3.040698 2.549044 2.768355 3.155253 16 H 2.385134 2.304941 2.597142 3.396168 4.158313 6 7 8 9 10 6 C 0.000000 7 H 1.101740 0.000000 8 C 1.381848 2.151846 0.000000 9 H 2.153081 2.476760 1.098868 0.000000 10 H 2.168350 3.111909 1.100929 1.852350 0.000000 11 C 2.711652 3.440903 2.117187 2.573717 2.364912 12 H 2.768448 3.154863 2.402640 2.547420 3.040785 13 H 3.396226 4.157927 2.383824 2.595287 2.304872 14 C 3.047025 3.901595 2.896594 3.678173 2.913039 15 H 3.335727 4.002646 3.575623 4.345490 3.799553 16 H 3.872439 4.832614 3.562660 4.373239 3.240492 11 12 13 14 15 11 C 0.000000 12 H 1.099381 0.000000 13 H 1.100288 1.859227 0.000000 14 C 1.382697 2.154284 2.154501 0.000000 15 H 2.154387 2.482545 3.101264 1.099304 0.000000 16 H 2.154564 3.101231 2.481734 1.100187 1.859223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394077 -1.411100 0.511345 2 1 0 -0.093500 -1.046401 1.505593 3 1 0 -0.289989 -2.495621 0.368841 4 6 0 -1.261032 -0.689335 -0.286178 5 1 0 -1.857922 -1.209133 -1.052559 6 6 0 -1.250192 0.707597 -0.286016 7 1 0 -1.839118 1.236871 -1.052088 8 6 0 -0.371647 1.415803 0.511547 9 1 0 -0.251498 2.498824 0.369629 10 1 0 -0.077391 1.046430 1.506042 11 6 0 1.461123 0.681148 -0.252465 12 1 0 1.312637 1.232322 -1.192038 13 1 0 2.004543 1.226465 0.533638 14 6 0 1.451228 -0.701514 -0.252882 15 1 0 1.293963 -1.250153 -1.192420 16 1 0 1.985856 -1.255199 0.533259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810107 3.8583953 2.4545849 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2191415045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111664370403 A.U. after 11 cycles Convg = 0.7274D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109294 0.000302843 -0.000288969 2 1 0.000010032 -0.000188760 -0.000002259 3 1 0.000019398 -0.000071207 -0.000096294 4 6 0.000094088 -0.000405991 -0.000322330 5 1 -0.000172911 0.000108148 -0.000031955 6 6 0.000213331 -0.000294752 0.000506229 7 1 -0.000159250 0.000125950 0.000022654 8 6 0.000025180 0.000068667 0.000197149 9 1 0.000017778 -0.000092563 0.000056169 10 1 -0.000011098 -0.000207327 0.000008836 11 6 0.000218470 -0.000031425 0.000056919 12 1 -0.000088644 0.000061737 0.000132527 13 1 -0.000229598 0.000337767 0.000046341 14 6 0.000261148 -0.000114602 -0.000074959 15 1 -0.000099926 0.000056073 -0.000143243 16 1 -0.000207290 0.000345442 -0.000066816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506229 RMS 0.000184003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000609770 RMS 0.000076910 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04824 0.00825 0.01002 0.01592 0.01806 Eigenvalues --- 0.02584 0.02590 0.02963 0.04293 0.04364 Eigenvalues --- 0.04593 0.04642 0.05266 0.05378 0.05502 Eigenvalues --- 0.05787 0.05814 0.06492 0.07561 0.08325 Eigenvalues --- 0.09266 0.09783 0.09899 0.11953 0.12665 Eigenvalues --- 0.13200 0.13305 0.16631 0.27140 0.27205 Eigenvalues --- 0.29785 0.30130 0.30921 0.30929 0.31840 Eigenvalues --- 0.32023 0.36560 0.36681 0.37665 0.38436 Eigenvalues --- 0.41698 0.49927 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R8 R19 1 0.36595 0.34077 0.25586 0.23501 0.23362 R6 R18 R5 R14 R11 1 0.21822 0.20942 0.19487 0.17467 0.16707 RFO step: Lambda0=4.343095418D-07 Lambda=-1.44300453D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132922 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08031 -0.00003 0.00000 0.00015 0.00015 2.08046 R2 2.07640 0.00001 0.00000 0.00028 0.00028 2.07669 R3 2.61070 0.00029 0.00000 0.00199 0.00200 2.61269 R4 4.00546 0.00001 0.00000 -0.00383 -0.00384 4.00163 R5 4.54250 0.00003 0.00000 0.00018 0.00018 4.54269 R6 4.50725 0.00006 0.00000 0.00353 0.00352 4.51077 R7 4.47086 0.00008 0.00000 -0.00006 -0.00006 4.47080 R8 4.86845 0.00010 0.00000 0.00160 0.00160 4.87006 R9 2.08197 0.00008 0.00000 0.00029 0.00029 2.08225 R10 2.63990 0.00061 0.00000 0.00121 0.00121 2.64111 R11 5.12587 0.00007 0.00000 0.00366 0.00366 5.12953 R12 2.08199 0.00005 0.00000 0.00022 0.00022 2.08221 R13 2.61131 0.00009 0.00000 0.00101 0.00101 2.61233 R14 5.12428 0.00004 0.00000 0.00505 0.00505 5.12933 R15 2.07656 -0.00003 0.00000 0.00010 0.00010 2.07666 R16 2.08045 -0.00004 0.00000 0.00004 0.00004 2.08049 R17 4.00090 0.00006 0.00000 0.00103 0.00103 4.00194 R18 4.54033 0.00004 0.00000 0.00308 0.00308 4.54342 R19 4.50477 0.00010 0.00000 0.00663 0.00663 4.51140 R20 4.86362 0.00010 0.00000 0.00571 0.00570 4.86932 R21 4.46904 0.00009 0.00000 0.00218 0.00218 4.47122 R22 2.07753 0.00010 0.00000 0.00041 0.00041 2.07794 R23 2.07924 0.00000 0.00000 0.00032 0.00032 2.07956 R24 2.61292 0.00042 0.00000 0.00266 0.00266 2.61558 R25 2.07738 0.00011 0.00000 0.00048 0.00048 2.07786 R26 2.07905 0.00005 0.00000 0.00046 0.00046 2.07951 A1 2.00232 0.00005 0.00000 -0.00044 -0.00045 2.00187 A2 2.11723 -0.00010 0.00000 -0.00147 -0.00148 2.11575 A3 2.01111 0.00007 0.00000 0.00173 0.00173 2.01284 A4 1.26359 0.00007 0.00000 0.00194 0.00195 1.26554 A5 2.09467 0.00004 0.00000 -0.00108 -0.00109 2.09358 A6 1.47830 0.00001 0.00000 0.00233 0.00233 1.48063 A7 1.54198 0.00002 0.00000 0.00271 0.00271 1.54468 A8 1.56733 -0.00003 0.00000 0.00331 0.00331 1.57065 A9 2.21096 -0.00006 0.00000 0.00251 0.00251 2.21347 A10 0.79739 0.00000 0.00000 -0.00051 -0.00052 0.79688 A11 2.08870 -0.00005 0.00000 -0.00019 -0.00019 2.08851 A12 2.11471 0.00003 0.00000 0.00019 0.00019 2.11490 A13 2.06698 0.00000 0.00000 -0.00078 -0.00079 2.06619 A14 2.15095 -0.00004 0.00000 -0.00215 -0.00215 2.14880 A15 1.56753 -0.00001 0.00000 0.00085 0.00085 1.56837 A16 2.06707 0.00001 0.00000 -0.00080 -0.00080 2.06627 A17 2.11471 0.00002 0.00000 0.00010 0.00009 2.11481 A18 1.56880 -0.00003 0.00000 -0.00056 -0.00056 1.56824 A19 2.08859 -0.00004 0.00000 -0.00008 -0.00008 2.08851 A20 2.15049 -0.00004 0.00000 -0.00185 -0.00185 2.14863 A21 2.09450 0.00002 0.00000 -0.00059 -0.00060 2.09390 A22 2.11689 -0.00008 0.00000 -0.00125 -0.00125 2.11563 A23 1.56810 -0.00002 0.00000 0.00242 0.00242 1.57052 A24 2.21228 -0.00005 0.00000 0.00104 0.00104 2.21332 A25 2.00216 0.00004 0.00000 -0.00025 -0.00026 2.00190 A26 1.47771 0.00001 0.00000 0.00248 0.00248 1.48019 A27 1.54128 0.00002 0.00000 0.00268 0.00268 1.54396 A28 2.01253 0.00005 0.00000 0.00034 0.00034 2.01287 A29 1.26459 0.00007 0.00000 0.00125 0.00125 1.26584 A30 0.79783 -0.00001 0.00000 -0.00114 -0.00114 0.79669 A31 0.83761 0.00001 0.00000 -0.00088 -0.00088 0.83672 A32 0.87267 -0.00002 0.00000 -0.00091 -0.00091 0.87176 A33 1.41971 -0.00001 0.00000 0.00194 0.00194 1.42165 A34 2.09189 0.00004 0.00000 0.00247 0.00247 2.09436 A35 1.57339 0.00004 0.00000 0.00004 0.00004 1.57343 A36 1.91867 0.00007 0.00000 0.00030 0.00030 1.91897 A37 0.76452 -0.00002 0.00000 -0.00080 -0.00080 0.76372 A38 1.33113 -0.00003 0.00000 0.00118 0.00118 1.33231 A39 1.37549 0.00001 0.00000 0.00291 0.00291 1.37840 A40 2.34835 0.00005 0.00000 -0.00051 -0.00051 2.34784 A41 2.06030 -0.00005 0.00000 0.00075 0.00075 2.06105 A42 1.28022 0.00007 0.00000 0.00316 0.00316 1.28338 A43 1.72139 0.00004 0.00000 0.00061 0.00060 1.72199 A44 2.01399 -0.00007 0.00000 -0.00144 -0.00145 2.01254 A45 2.09452 0.00003 0.00000 -0.00033 -0.00033 2.09419 A46 2.09365 0.00000 0.00000 -0.00014 -0.00015 2.09350 A47 1.91866 0.00006 0.00000 0.00016 0.00015 1.91881 A48 0.76386 -0.00001 0.00000 -0.00020 -0.00020 0.76365 A49 0.87227 0.00001 0.00000 -0.00041 -0.00041 0.87187 A50 1.72159 0.00004 0.00000 0.00041 0.00041 1.72200 A51 2.05905 -0.00003 0.00000 0.00179 0.00179 2.06084 A52 1.27951 0.00006 0.00000 0.00348 0.00348 1.28299 A53 0.83697 0.00006 0.00000 -0.00032 -0.00032 0.83664 A54 2.34779 0.00005 0.00000 -0.00025 -0.00025 2.34754 A55 1.33050 -0.00002 0.00000 0.00159 0.00160 1.33210 A56 1.37507 0.00000 0.00000 0.00341 0.00341 1.37848 A57 1.57347 -0.00001 0.00000 -0.00032 -0.00032 1.57314 A58 1.41892 0.00000 0.00000 0.00257 0.00257 1.42149 A59 2.09086 0.00007 0.00000 0.00335 0.00335 2.09421 A60 2.09480 0.00002 0.00000 -0.00065 -0.00065 2.09415 A61 2.09389 0.00003 0.00000 -0.00039 -0.00040 2.09349 A62 2.01424 -0.00007 0.00000 -0.00137 -0.00138 2.01286 D1 -2.71310 -0.00003 0.00000 0.00003 0.00003 -2.71308 D2 0.60238 0.00005 0.00000 0.00537 0.00537 0.60775 D3 0.01751 -0.00005 0.00000 -0.00858 -0.00858 0.00893 D4 -2.95019 0.00003 0.00000 -0.00324 -0.00324 -2.95343 D5 1.47942 -0.00006 0.00000 -0.00389 -0.00389 1.47553 D6 -1.48828 0.00002 0.00000 0.00145 0.00145 -1.48683 D7 1.98762 -0.00002 0.00000 -0.00312 -0.00312 1.98450 D8 -0.98009 0.00006 0.00000 0.00222 0.00222 -0.97786 D9 2.97007 -0.00009 0.00000 -0.00573 -0.00572 2.96435 D10 0.00036 -0.00001 0.00000 -0.00051 -0.00050 -0.00014 D11 0.72819 -0.00002 0.00000 -0.00275 -0.00275 0.72545 D12 0.00026 0.00000 0.00000 -0.00051 -0.00051 -0.00024 D13 -2.96945 0.00008 0.00000 0.00471 0.00471 -2.96474 D14 -2.24162 0.00006 0.00000 0.00247 0.00247 -2.23914 D15 2.24178 -0.00006 0.00000 -0.00286 -0.00286 2.23892 D16 -0.72793 0.00002 0.00000 0.00236 0.00236 -0.72557 D17 -0.00010 0.00001 0.00000 0.00012 0.00012 0.00002 D18 -2.34330 0.00003 0.00000 -0.00063 -0.00063 -2.34393 D19 -1.31067 -0.00001 0.00000 -0.00055 -0.00055 -1.31122 D20 2.17393 -0.00003 0.00000 -0.00152 -0.00152 2.17241 D21 0.07286 -0.00005 0.00000 -0.00069 -0.00069 0.07217 D22 -1.92317 0.00003 0.00000 -0.00086 -0.00086 -1.92403 D23 1.76615 0.00005 0.00000 0.00066 0.00066 1.76680 D24 2.79878 0.00001 0.00000 0.00074 0.00073 2.79952 D25 0.00019 -0.00001 0.00000 -0.00023 -0.00023 -0.00004 D26 -2.10087 -0.00003 0.00000 0.00059 0.00059 -2.10028 D27 2.18628 0.00005 0.00000 0.00043 0.00043 2.18671 D28 2.95103 -0.00003 0.00000 0.00180 0.00180 2.95283 D29 -0.60347 -0.00005 0.00000 -0.00419 -0.00418 -0.60765 D30 1.48935 -0.00003 0.00000 -0.00251 -0.00252 1.48684 D31 0.98095 -0.00004 0.00000 -0.00275 -0.00275 0.97820 D32 -0.01659 0.00005 0.00000 0.00715 0.00715 -0.00944 D33 2.71209 0.00003 0.00000 0.00117 0.00117 2.71327 D34 -1.47827 0.00005 0.00000 0.00284 0.00284 -1.47543 D35 -1.98667 0.00003 0.00000 0.00260 0.00260 -1.98407 D36 -2.79857 -0.00002 0.00000 -0.00090 -0.00090 -2.79947 D37 -1.76550 -0.00003 0.00000 -0.00114 -0.00114 -1.76664 D38 2.10093 0.00001 0.00000 -0.00074 -0.00074 2.10019 D39 -2.18597 -0.00007 0.00000 -0.00109 -0.00109 -2.18706 D40 0.00019 -0.00001 0.00000 -0.00023 -0.00023 -0.00004 D41 1.30995 0.00001 0.00000 0.00140 0.00140 1.31135 D42 2.34302 0.00000 0.00000 0.00115 0.00115 2.34418 D43 -0.07373 0.00004 0.00000 0.00156 0.00156 -0.07217 D44 1.92255 -0.00004 0.00000 0.00121 0.00121 1.92376 D45 -2.17447 0.00002 0.00000 0.00207 0.00207 -2.17240 D46 -0.40610 -0.00002 0.00000 0.00088 0.00088 -0.40522 D47 -0.86323 0.00000 0.00000 0.00065 0.00065 -0.86257 D48 -0.35796 -0.00001 0.00000 0.00133 0.00133 -0.35663 D49 -0.00010 0.00001 0.00000 0.00012 0.00012 0.00002 D50 1.39662 0.00001 0.00000 0.00297 0.00297 1.39959 D51 -2.18372 -0.00009 0.00000 -0.00360 -0.00360 -2.18732 D52 0.00012 -0.00001 0.00000 -0.00004 -0.00004 0.00008 D53 -0.45700 0.00001 0.00000 -0.00026 -0.00026 -0.45727 D54 0.04826 0.00000 0.00000 0.00042 0.00042 0.04867 D55 0.40612 0.00002 0.00000 -0.00080 -0.00080 0.40533 D56 1.80284 0.00002 0.00000 0.00206 0.00206 1.80490 D57 -1.77750 -0.00008 0.00000 -0.00451 -0.00451 -1.78201 D58 -0.04800 0.00000 0.00000 -0.00031 -0.00031 -0.04830 D59 -0.50512 0.00002 0.00000 -0.00053 -0.00053 -0.50565 D60 0.00014 0.00001 0.00000 0.00015 0.00015 0.00029 D61 0.35800 0.00002 0.00000 -0.00106 -0.00107 0.35694 D62 1.75472 0.00002 0.00000 0.00179 0.00179 1.75651 D63 -1.82562 -0.00007 0.00000 -0.00478 -0.00478 -1.83040 D64 0.45744 -0.00004 0.00000 -0.00012 -0.00012 0.45732 D65 0.00031 -0.00002 0.00000 -0.00034 -0.00034 -0.00003 D66 0.50558 -0.00003 0.00000 0.00034 0.00034 0.50591 D67 0.86344 -0.00001 0.00000 -0.00087 -0.00087 0.86257 D68 2.26016 -0.00001 0.00000 0.00198 0.00198 2.26214 D69 -1.32018 -0.00011 0.00000 -0.00459 -0.00459 -1.32477 D70 -1.80372 -0.00003 0.00000 -0.00143 -0.00143 -1.80515 D71 -2.26085 -0.00001 0.00000 -0.00166 -0.00165 -2.26250 D72 -1.75559 -0.00002 0.00000 -0.00098 -0.00098 -1.75656 D73 -1.39772 0.00000 0.00000 -0.00219 -0.00219 -1.39991 D74 -0.00100 0.00000 0.00000 0.00067 0.00067 -0.00034 D75 2.70184 -0.00010 0.00000 -0.00590 -0.00590 2.69594 D76 1.77864 0.00007 0.00000 0.00387 0.00387 1.78251 D77 1.32151 0.00009 0.00000 0.00364 0.00364 1.32516 D78 1.82678 0.00008 0.00000 0.00432 0.00432 1.83110 D79 2.18464 0.00009 0.00000 0.00311 0.00311 2.18775 D80 -2.70183 0.00009 0.00000 0.00596 0.00596 -2.69586 D81 0.00102 -0.00001 0.00000 -0.00060 -0.00060 0.00042 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006195 0.001800 NO RMS Displacement 0.001329 0.001200 NO Predicted change in Energy=-7.000173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508331 -0.374588 -1.414407 2 1 0 1.503495 -0.078197 -1.048545 3 1 0 0.366557 -0.265733 -2.498708 4 6 0 -0.286776 -1.250461 -0.698747 5 1 0 -1.054578 -1.842254 -1.222580 6 6 0 -0.286770 -1.250516 0.698869 7 1 0 -1.054664 -1.842126 1.222725 8 6 0 0.508403 -0.374887 1.414383 9 1 0 0.366609 -0.265370 2.498601 10 1 0 1.503546 -0.078634 1.048305 11 6 0 -0.255092 1.463617 0.692042 12 1 0 -1.195459 1.312574 1.241599 13 1 0 0.529014 2.006086 1.241505 14 6 0 -0.255045 1.463776 -0.692063 15 1 0 -1.195314 1.312545 -1.241654 16 1 0 0.529311 2.006035 -1.241324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100933 0.000000 3 H 1.098935 1.852234 0.000000 4 C 1.382576 2.168324 2.153228 0.000000 5 H 2.152562 3.112221 2.476599 1.101880 0.000000 6 C 2.421852 2.762758 3.408978 1.397616 2.152126 7 H 3.398688 3.848934 4.284151 2.152156 2.445305 8 C 2.828789 2.672872 3.917182 2.421623 3.398477 9 H 3.917096 3.729584 4.997310 3.408864 4.284101 10 H 2.672638 2.096851 3.729485 2.762358 3.848542 11 C 2.898092 2.915385 3.682118 3.049839 3.903042 12 H 3.578237 3.803072 4.349810 3.340628 4.005617 13 H 3.566777 3.246256 4.379126 3.877523 4.836238 14 C 2.117571 2.365846 2.577122 2.714431 3.442460 15 H 2.403886 3.042207 2.551586 2.772938 3.157993 16 H 2.386998 2.308727 2.601621 3.400757 4.161536 6 7 8 9 10 6 C 0.000000 7 H 1.101857 0.000000 8 C 1.382384 2.152371 0.000000 9 H 2.153243 2.476699 1.098922 0.000000 10 H 2.168097 3.112036 1.100949 1.852257 0.000000 11 C 2.714327 3.442220 2.117735 2.576735 2.366067 12 H 2.773031 3.157897 2.404272 2.551474 3.042606 13 H 3.400796 4.161385 2.387330 2.601188 2.309350 14 C 3.050095 3.903177 2.898388 3.681948 2.915572 15 H 3.340713 4.005608 3.578353 4.349590 3.803044 16 H 3.877558 4.836203 3.566792 4.378675 3.246134 11 12 13 14 15 11 C 0.000000 12 H 1.099598 0.000000 13 H 1.100457 1.858700 0.000000 14 C 1.384106 2.155525 2.155814 0.000000 15 H 2.155464 2.483253 3.101675 1.099558 0.000000 16 H 2.155786 3.101714 2.482829 1.100430 1.858833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380896 -1.414697 0.510382 2 1 0 -0.085213 -1.048638 1.505684 3 1 0 -0.271197 -2.498918 0.368641 4 6 0 -1.256929 -0.699657 -0.285105 5 1 0 -1.848002 -1.223904 -1.053179 6 6 0 -1.257991 0.697958 -0.285078 7 1 0 -1.849636 1.221400 -1.053228 8 6 0 -0.383233 1.414091 0.510497 9 1 0 -0.274434 2.498390 0.368768 10 1 0 -0.087161 1.048212 1.505767 11 6 0 1.456132 0.693087 -0.252189 12 1 0 1.305112 1.242549 -1.192614 13 1 0 1.997854 1.242928 0.532169 14 6 0 1.457288 -0.691018 -0.252162 15 1 0 1.306872 -1.240703 -1.192507 16 1 0 1.999592 -1.239900 0.532427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780627 3.8545001 2.4510755 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1749503848 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111658560901 A.U. after 12 cycles Convg = 0.2510D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161701 0.000178922 0.000336259 2 1 -0.000019824 -0.000163300 0.000015135 3 1 -0.000085548 0.000099892 0.000046372 4 6 0.000031279 0.000296276 0.000698567 5 1 0.000075084 0.000041597 -0.000015641 6 6 -0.000071721 0.000207029 -0.000816172 7 1 0.000058718 0.000020353 0.000013989 8 6 -0.000043295 0.000371340 -0.000239946 9 1 -0.000077534 0.000069811 -0.000033851 10 1 -0.000020591 -0.000152031 -0.000002391 11 6 0.000343779 -0.000578415 -0.000387630 12 1 0.000037383 -0.000021452 -0.000022430 13 1 -0.000218390 0.000123116 -0.000102134 14 6 0.000363567 -0.000649008 0.000421645 15 1 0.000016212 0.000003361 0.000000290 16 1 -0.000227417 0.000152509 0.000087939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816172 RMS 0.000260058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000827387 RMS 0.000099528 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04697 0.00859 0.01070 0.01496 0.01805 Eigenvalues --- 0.02540 0.02592 0.02962 0.04280 0.04360 Eigenvalues --- 0.04488 0.04648 0.05275 0.05331 0.05510 Eigenvalues --- 0.05759 0.05790 0.06467 0.07559 0.08318 Eigenvalues --- 0.09262 0.09784 0.09901 0.11908 0.12668 Eigenvalues --- 0.13155 0.13299 0.16641 0.27134 0.27179 Eigenvalues --- 0.29746 0.30118 0.30901 0.30919 0.31824 Eigenvalues --- 0.32005 0.36560 0.36668 0.37747 0.38448 Eigenvalues --- 0.41707 0.50724 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R8 D29 1 0.34843 0.34149 0.20930 0.20372 0.19620 D2 R18 R5 R19 R6 1 -0.19331 0.18182 0.17761 0.17583 0.17174 RFO step: Lambda0=3.862169412D-06 Lambda=-6.28984904D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098583 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08046 -0.00003 0.00000 -0.00015 -0.00015 2.08031 R2 2.07669 0.00005 0.00000 -0.00002 -0.00002 2.07667 R3 2.61269 -0.00022 0.00000 -0.00120 -0.00120 2.61149 R4 4.00163 -0.00013 0.00000 0.00259 0.00259 4.00422 R5 4.54269 -0.00009 0.00000 -0.00114 -0.00114 4.54155 R6 4.51077 -0.00002 0.00000 0.00167 0.00167 4.51245 R7 4.47080 -0.00002 0.00000 0.00433 0.00433 4.47513 R8 4.87006 -0.00014 0.00000 -0.00129 -0.00129 4.86877 R9 2.08225 -0.00007 0.00000 -0.00004 -0.00004 2.08221 R10 2.64111 -0.00083 0.00000 -0.00028 -0.00029 2.64083 R11 5.12953 -0.00021 0.00000 -0.00126 -0.00126 5.12827 R12 2.08221 -0.00005 0.00000 0.00003 0.00003 2.08224 R13 2.61233 -0.00006 0.00000 -0.00071 -0.00071 2.61162 R14 5.12933 -0.00018 0.00000 -0.00086 -0.00086 5.12847 R15 2.07666 0.00006 0.00000 0.00003 0.00003 2.07669 R16 2.08049 -0.00005 0.00000 -0.00015 -0.00015 2.08034 R17 4.00194 -0.00015 0.00000 0.00347 0.00347 4.00541 R18 4.54342 -0.00009 0.00000 -0.00071 -0.00071 4.54270 R19 4.51140 -0.00006 0.00000 0.00201 0.00201 4.51341 R20 4.86932 -0.00012 0.00000 -0.00027 -0.00027 4.86906 R21 4.47122 -0.00002 0.00000 0.00472 0.00472 4.47594 R22 2.07794 -0.00003 0.00000 -0.00002 -0.00002 2.07792 R23 2.07956 -0.00010 0.00000 -0.00032 -0.00032 2.07924 R24 2.61558 -0.00076 0.00000 -0.00252 -0.00252 2.61306 R25 2.07786 0.00000 0.00000 0.00002 0.00002 2.07789 R26 2.07951 -0.00011 0.00000 -0.00033 -0.00033 2.07919 A1 2.00187 0.00001 0.00000 0.00046 0.00046 2.00232 A2 2.11575 -0.00002 0.00000 -0.00008 -0.00008 2.11566 A3 2.01284 0.00007 0.00000 0.00143 0.00143 2.01427 A4 1.26554 0.00008 0.00000 0.00179 0.00179 1.26733 A5 2.09358 -0.00002 0.00000 0.00061 0.00061 2.09419 A6 1.48063 -0.00003 0.00000 -0.00179 -0.00179 1.47884 A7 1.54468 -0.00001 0.00000 -0.00225 -0.00225 1.54243 A8 1.57065 0.00000 0.00000 -0.00192 -0.00192 1.56873 A9 2.21347 0.00000 0.00000 -0.00154 -0.00154 2.21193 A10 0.79688 -0.00001 0.00000 -0.00012 -0.00012 0.79676 A11 2.08851 0.00000 0.00000 -0.00027 -0.00027 2.08824 A12 2.11490 -0.00002 0.00000 -0.00002 -0.00002 2.11488 A13 2.06619 0.00002 0.00000 0.00030 0.00030 2.06649 A14 2.14880 -0.00002 0.00000 -0.00143 -0.00143 2.14737 A15 1.56837 0.00000 0.00000 -0.00010 -0.00010 1.56827 A16 2.06627 0.00002 0.00000 0.00015 0.00014 2.06641 A17 2.11481 -0.00001 0.00000 0.00005 0.00005 2.11485 A18 1.56824 0.00001 0.00000 -0.00033 -0.00033 1.56791 A19 2.08851 0.00000 0.00000 -0.00018 -0.00018 2.08833 A20 2.14863 -0.00002 0.00000 -0.00131 -0.00131 2.14732 A21 2.09390 -0.00002 0.00000 0.00074 0.00074 2.09464 A22 2.11563 -0.00003 0.00000 -0.00003 -0.00003 2.11561 A23 1.57052 -0.00001 0.00000 -0.00217 -0.00217 1.56835 A24 2.21332 -0.00002 0.00000 -0.00191 -0.00192 2.21140 A25 2.00190 0.00002 0.00000 0.00045 0.00045 2.00235 A26 1.48019 -0.00001 0.00000 -0.00165 -0.00165 1.47854 A27 1.54396 0.00001 0.00000 -0.00211 -0.00211 1.54185 A28 2.01287 0.00008 0.00000 0.00116 0.00116 2.01403 A29 1.26584 0.00008 0.00000 0.00159 0.00159 1.26742 A30 0.79669 -0.00001 0.00000 -0.00019 -0.00019 0.79650 A31 0.83672 0.00002 0.00000 0.00016 0.00016 0.83688 A32 0.87176 0.00000 0.00000 -0.00039 -0.00039 0.87137 A33 1.42165 0.00001 0.00000 -0.00253 -0.00253 1.41912 A34 2.09436 0.00007 0.00000 -0.00030 -0.00030 2.09406 A35 1.57343 -0.00003 0.00000 0.00018 0.00018 1.57361 A36 1.91897 -0.00003 0.00000 -0.00008 -0.00008 1.91888 A37 0.76372 0.00002 0.00000 -0.00018 -0.00018 0.76354 A38 1.33231 0.00001 0.00000 -0.00177 -0.00177 1.33054 A39 1.37840 0.00006 0.00000 -0.00093 -0.00093 1.37747 A40 2.34784 0.00000 0.00000 0.00016 0.00016 2.34800 A41 2.06105 0.00003 0.00000 -0.00246 -0.00246 2.05859 A42 1.28338 0.00007 0.00000 0.00043 0.00043 1.28382 A43 1.72199 -0.00003 0.00000 -0.00017 -0.00017 1.72182 A44 2.01254 0.00002 0.00000 -0.00003 -0.00003 2.01251 A45 2.09419 -0.00001 0.00000 0.00036 0.00036 2.09455 A46 2.09350 -0.00003 0.00000 0.00077 0.00077 2.09426 A47 1.91881 -0.00002 0.00000 -0.00012 -0.00012 1.91869 A48 0.76365 0.00002 0.00000 -0.00005 -0.00005 0.76360 A49 0.87187 -0.00003 0.00000 -0.00043 -0.00043 0.87144 A50 1.72200 -0.00004 0.00000 -0.00027 -0.00027 1.72173 A51 2.06084 0.00002 0.00000 -0.00223 -0.00223 2.05862 A52 1.28299 0.00009 0.00000 0.00066 0.00066 1.28365 A53 0.83664 0.00000 0.00000 0.00014 0.00014 0.83678 A54 2.34754 0.00001 0.00000 0.00023 0.00022 2.34777 A55 1.33210 0.00001 0.00000 -0.00165 -0.00165 1.33045 A56 1.37848 0.00006 0.00000 -0.00075 -0.00075 1.37773 A57 1.57314 0.00001 0.00000 0.00026 0.00026 1.57340 A58 1.42149 0.00001 0.00000 -0.00237 -0.00237 1.41912 A59 2.09421 0.00005 0.00000 -0.00015 -0.00015 2.09406 A60 2.09415 0.00000 0.00000 0.00035 0.00035 2.09449 A61 2.09349 -0.00005 0.00000 0.00065 0.00065 2.09414 A62 2.01286 0.00002 0.00000 -0.00006 -0.00006 2.01280 D1 -2.71308 0.00006 0.00000 -0.00084 -0.00084 -2.71392 D2 0.60775 0.00005 0.00000 -0.00097 -0.00097 0.60678 D3 0.00893 0.00001 0.00000 0.00201 0.00201 0.01094 D4 -2.95343 -0.00001 0.00000 0.00188 0.00188 -2.95155 D5 1.47553 -0.00002 0.00000 -0.00121 -0.00121 1.47432 D6 -1.48683 -0.00004 0.00000 -0.00134 -0.00134 -1.48817 D7 1.98450 -0.00003 0.00000 -0.00232 -0.00232 1.98218 D8 -0.97786 -0.00005 0.00000 -0.00245 -0.00244 -0.98031 D9 2.96435 0.00002 0.00000 0.00001 0.00000 2.96435 D10 -0.00014 0.00000 0.00000 -0.00006 -0.00006 -0.00021 D11 0.72545 0.00002 0.00000 0.00176 0.00176 0.72721 D12 -0.00024 0.00000 0.00000 -0.00006 -0.00006 -0.00031 D13 -2.96474 -0.00001 0.00000 -0.00013 -0.00013 -2.96486 D14 -2.23914 0.00001 0.00000 0.00169 0.00170 -2.23745 D15 2.23892 -0.00001 0.00000 -0.00174 -0.00174 2.23717 D16 -0.72557 -0.00002 0.00000 -0.00181 -0.00181 -0.72738 D17 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D18 -2.34393 -0.00002 0.00000 -0.00087 -0.00087 -2.34480 D19 -1.31122 0.00003 0.00000 -0.00076 -0.00076 -1.31199 D20 2.17241 0.00003 0.00000 -0.00036 -0.00036 2.17205 D21 0.07217 0.00003 0.00000 -0.00087 -0.00087 0.07129 D22 -1.92403 0.00000 0.00000 0.00055 0.00055 -1.92348 D23 1.76680 -0.00005 0.00000 -0.00053 -0.00053 1.76627 D24 2.79952 0.00001 0.00000 -0.00043 -0.00043 2.79909 D25 -0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00006 D26 -2.10028 0.00001 0.00000 -0.00054 -0.00054 -2.10082 D27 2.18671 -0.00002 0.00000 0.00089 0.00089 2.18760 D28 2.95283 0.00001 0.00000 -0.00212 -0.00212 2.95071 D29 -0.60765 -0.00004 0.00000 0.00122 0.00122 -0.60643 D30 1.48684 0.00004 0.00000 0.00110 0.00110 1.48793 D31 0.97820 0.00004 0.00000 0.00222 0.00222 0.98042 D32 -0.00944 0.00000 0.00000 -0.00222 -0.00222 -0.01165 D33 2.71327 -0.00006 0.00000 0.00112 0.00112 2.71438 D34 -1.47543 0.00002 0.00000 0.00100 0.00100 -1.47443 D35 -1.98407 0.00002 0.00000 0.00212 0.00212 -1.98195 D36 -2.79947 0.00000 0.00000 0.00040 0.00040 -2.79906 D37 -1.76664 0.00003 0.00000 0.00029 0.00029 -1.76635 D38 2.10019 0.00000 0.00000 0.00053 0.00053 2.10072 D39 -2.18706 0.00003 0.00000 -0.00097 -0.00097 -2.18803 D40 -0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00006 D41 1.31135 -0.00002 0.00000 0.00106 0.00106 1.31242 D42 2.34418 0.00000 0.00000 0.00095 0.00095 2.34513 D43 -0.07217 -0.00003 0.00000 0.00119 0.00119 -0.07099 D44 1.92376 0.00001 0.00000 -0.00031 -0.00031 1.92344 D45 -2.17240 -0.00002 0.00000 0.00063 0.00063 -2.17177 D46 -0.40522 0.00000 0.00000 -0.00033 -0.00033 -0.40556 D47 -0.86257 0.00002 0.00000 0.00037 0.00037 -0.86221 D48 -0.35663 -0.00001 0.00000 -0.00054 -0.00054 -0.35717 D49 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D50 1.39959 0.00001 0.00000 -0.00262 -0.00262 1.39697 D51 -2.18732 -0.00006 0.00000 -0.00025 -0.00025 -2.18756 D52 0.00008 0.00001 0.00000 0.00005 0.00005 0.00013 D53 -0.45727 0.00003 0.00000 0.00074 0.00074 -0.45652 D54 0.04867 0.00000 0.00000 -0.00016 -0.00016 0.04851 D55 0.40533 0.00001 0.00000 0.00039 0.00039 0.40572 D56 1.80490 0.00002 0.00000 -0.00224 -0.00224 1.80266 D57 -1.78201 -0.00005 0.00000 0.00013 0.00013 -1.78188 D58 -0.04830 0.00000 0.00000 0.00023 0.00023 -0.04807 D59 -0.50565 0.00002 0.00000 0.00093 0.00093 -0.50472 D60 0.00029 -0.00001 0.00000 0.00002 0.00002 0.00031 D61 0.35694 0.00000 0.00000 0.00058 0.00058 0.35752 D62 1.75651 0.00001 0.00000 -0.00205 -0.00205 1.75446 D63 -1.83040 -0.00006 0.00000 0.00031 0.00032 -1.83008 D64 0.45732 0.00000 0.00000 -0.00067 -0.00067 0.45665 D65 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00000 D66 0.50591 -0.00001 0.00000 -0.00088 -0.00088 0.50503 D67 0.86257 -0.00001 0.00000 -0.00033 -0.00033 0.86224 D68 2.26214 0.00001 0.00000 -0.00296 -0.00296 2.25918 D69 -1.32477 -0.00007 0.00000 -0.00059 -0.00059 -1.32536 D70 -1.80515 0.00000 0.00000 0.00253 0.00253 -1.80262 D71 -2.26250 0.00001 0.00000 0.00323 0.00323 -2.25927 D72 -1.75656 -0.00001 0.00000 0.00233 0.00233 -1.75424 D73 -1.39991 -0.00001 0.00000 0.00288 0.00288 -1.39703 D74 -0.00034 0.00001 0.00000 0.00025 0.00025 -0.00009 D75 2.69594 -0.00006 0.00000 0.00262 0.00262 2.69856 D76 1.78251 0.00006 0.00000 -0.00026 -0.00026 1.78225 D77 1.32516 0.00008 0.00000 0.00044 0.00044 1.32560 D78 1.83110 0.00005 0.00000 -0.00046 -0.00046 1.83063 D79 2.18775 0.00006 0.00000 0.00009 0.00009 2.18784 D80 -2.69586 0.00007 0.00000 -0.00254 -0.00254 -2.69841 D81 0.00042 0.00000 0.00000 -0.00017 -0.00017 0.00024 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.004629 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-1.214168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509256 -0.375284 -1.413949 2 1 0 1.504439 -0.079878 -1.047581 3 1 0 0.366955 -0.264341 -2.497960 4 6 0 -0.286864 -1.249560 -0.698687 5 1 0 -1.055436 -1.840037 -1.222830 6 6 0 -0.286826 -1.249727 0.698778 7 1 0 -1.055593 -1.840128 1.222753 8 6 0 0.509568 -0.375727 1.414204 9 1 0 0.367212 -0.264076 2.498147 10 1 0 1.504656 -0.080226 1.047611 11 6 0 -0.255633 1.463953 0.691267 12 1 0 -1.195330 1.310124 1.241172 13 1 0 0.527870 2.006334 1.241338 14 6 0 -0.255584 1.464013 -0.691505 15 1 0 -1.195249 1.310145 -1.241422 16 1 0 0.528127 2.006278 -1.241335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100855 0.000000 3 H 1.098926 1.852430 0.000000 4 C 1.381942 2.167638 2.153026 0.000000 5 H 2.151810 3.111564 2.476281 1.101858 0.000000 6 C 2.421158 2.761693 3.408452 1.397465 2.152163 7 H 3.398045 3.847943 4.283742 2.152126 2.445583 8 C 2.828152 2.671644 3.916346 2.421197 3.398145 9 H 3.916253 3.728190 4.996106 3.408627 4.284069 10 H 2.671546 2.095193 3.728182 2.761602 3.847845 11 C 2.898238 2.916310 3.680460 3.048951 3.901257 12 H 3.577133 3.802532 4.347503 3.337716 4.001799 13 H 3.566931 3.247325 4.377694 3.876640 4.834620 14 C 2.118943 2.368137 2.576440 2.713763 3.440758 15 H 2.403284 3.042705 2.549191 2.769804 3.153338 16 H 2.387885 2.311444 2.600153 3.399877 4.159585 6 7 8 9 10 6 C 0.000000 7 H 1.101874 0.000000 8 C 1.382011 2.151941 0.000000 9 H 2.153370 2.476882 1.098937 0.000000 10 H 2.167677 3.111721 1.100869 1.852467 0.000000 11 C 2.713870 3.440838 2.119573 2.576593 2.368563 12 H 2.769912 3.153403 2.403895 2.549437 3.043101 13 H 3.400005 4.159684 2.388395 2.600027 2.312007 14 C 3.049303 3.901506 2.898985 3.680767 2.916788 15 H 3.338046 4.001984 3.577836 4.347853 3.802933 16 H 3.876823 4.834743 3.567377 4.377685 3.247521 11 12 13 14 15 11 C 0.000000 12 H 1.099586 0.000000 13 H 1.100287 1.858527 0.000000 14 C 1.382773 2.154541 2.154946 0.000000 15 H 2.154489 2.482594 3.101276 1.099570 0.000000 16 H 2.154843 3.101254 2.482673 1.100258 1.858662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380738 -1.414509 0.511175 2 1 0 -0.086866 -1.047582 1.506607 3 1 0 -0.267957 -2.498358 0.369088 4 6 0 -1.255366 -0.700697 -0.285859 5 1 0 -1.844278 -1.225841 -1.054948 6 6 0 -1.257725 0.696766 -0.285958 7 1 0 -1.848205 1.219740 -1.055346 8 6 0 -0.385616 1.413639 0.511208 9 1 0 -0.275529 2.497742 0.368853 10 1 0 -0.090502 1.047608 1.506617 11 6 0 1.455933 0.693515 -0.252147 12 1 0 1.302148 1.243087 -1.192046 13 1 0 1.996694 1.244512 0.531824 14 6 0 1.458162 -0.689255 -0.251962 15 1 0 1.306063 -1.239504 -1.191720 16 1 0 2.000532 -1.238158 0.532326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787755 3.8545800 2.4522451 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1879804960 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111656772286 A.U. after 11 cycles Convg = 0.3090D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105349 -0.000177285 -0.000064088 2 1 -0.000041718 0.000013421 0.000011170 3 1 -0.000027937 0.000030978 0.000022922 4 6 -0.000036265 0.000120153 0.000028226 5 1 -0.000003915 0.000024060 0.000014558 6 6 0.000003540 0.000189690 0.000057267 7 1 0.000015016 0.000030528 -0.000008706 8 6 0.000016181 -0.000153114 -0.000024015 9 1 -0.000029781 -0.000016066 -0.000047855 10 1 -0.000058019 0.000008836 -0.000002239 11 6 0.000115891 -0.000108829 0.000158026 12 1 0.000018317 -0.000034748 0.000034959 13 1 -0.000099561 0.000102103 -0.000014784 14 6 0.000120684 -0.000153377 -0.000106785 15 1 0.000005351 -0.000009783 -0.000049523 16 1 -0.000103133 0.000133434 -0.000009131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189690 RMS 0.000078281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144657 RMS 0.000023449 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04877 0.00724 0.00893 0.01506 0.01806 Eigenvalues --- 0.02574 0.02596 0.02963 0.04221 0.04360 Eigenvalues --- 0.04417 0.04646 0.05142 0.05273 0.05507 Eigenvalues --- 0.05709 0.05791 0.06479 0.07560 0.08267 Eigenvalues --- 0.09265 0.09791 0.09898 0.11903 0.12665 Eigenvalues --- 0.13120 0.13303 0.16633 0.27145 0.27182 Eigenvalues --- 0.29765 0.30132 0.30909 0.30970 0.31841 Eigenvalues --- 0.32015 0.36560 0.36656 0.37806 0.38474 Eigenvalues --- 0.41676 0.51545 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R8 D29 1 0.34572 0.34334 0.20832 0.20428 0.20039 D2 R19 R6 R18 R5 1 -0.19924 0.18099 0.17983 0.17808 0.17778 RFO step: Lambda0=7.104968371D-09 Lambda=-2.15382021D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087066 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08031 -0.00002 0.00000 -0.00006 -0.00006 2.08025 R2 2.07667 -0.00001 0.00000 -0.00004 -0.00004 2.07662 R3 2.61149 -0.00001 0.00000 -0.00011 -0.00011 2.61138 R4 4.00422 0.00001 0.00000 -0.00043 -0.00043 4.00380 R5 4.54155 0.00001 0.00000 -0.00203 -0.00203 4.53952 R6 4.51245 0.00004 0.00000 0.00166 0.00166 4.51411 R7 4.47513 0.00000 0.00000 0.00199 0.00199 4.47712 R8 4.86877 -0.00001 0.00000 -0.00180 -0.00180 4.86696 R9 2.08221 -0.00002 0.00000 -0.00007 -0.00007 2.08214 R10 2.64083 0.00001 0.00000 -0.00011 -0.00011 2.64072 R11 5.12827 -0.00007 0.00000 -0.00255 -0.00255 5.12572 R12 2.08224 -0.00003 0.00000 -0.00012 -0.00012 2.08212 R13 2.61162 -0.00010 0.00000 -0.00059 -0.00059 2.61104 R14 5.12847 -0.00010 0.00000 -0.00242 -0.00242 5.12606 R15 2.07669 -0.00003 0.00000 -0.00014 -0.00014 2.07655 R16 2.08034 -0.00002 0.00000 -0.00014 -0.00014 2.08020 R17 4.00541 0.00000 0.00000 0.00011 0.00011 4.00552 R18 4.54270 -0.00001 0.00000 -0.00197 -0.00197 4.54074 R19 4.51341 0.00004 0.00000 0.00179 0.00179 4.51520 R20 4.86906 -0.00002 0.00000 -0.00084 -0.00084 4.86822 R21 4.47594 -0.00002 0.00000 0.00218 0.00218 4.47812 R22 2.07792 0.00001 0.00000 0.00011 0.00011 2.07802 R23 2.07924 -0.00003 0.00000 -0.00007 -0.00007 2.07917 R24 2.61306 0.00014 0.00000 0.00035 0.00035 2.61341 R25 2.07789 0.00001 0.00000 0.00017 0.00017 2.07806 R26 2.07919 -0.00001 0.00000 0.00005 0.00005 2.07923 A1 2.00232 0.00000 0.00000 0.00011 0.00011 2.00243 A2 2.11566 -0.00001 0.00000 -0.00008 -0.00008 2.11558 A3 2.01427 0.00000 0.00000 0.00160 0.00160 2.01587 A4 1.26733 0.00001 0.00000 0.00181 0.00181 1.26913 A5 2.09419 0.00002 0.00000 0.00023 0.00023 2.09442 A6 1.47884 -0.00001 0.00000 -0.00089 -0.00089 1.47795 A7 1.54243 -0.00001 0.00000 -0.00108 -0.00108 1.54135 A8 1.56873 -0.00002 0.00000 -0.00129 -0.00129 1.56744 A9 2.21193 -0.00005 0.00000 -0.00114 -0.00114 2.21079 A10 0.79676 -0.00001 0.00000 -0.00015 -0.00015 0.79661 A11 2.08824 -0.00002 0.00000 0.00005 0.00006 2.08829 A12 2.11488 0.00003 0.00000 0.00021 0.00021 2.11509 A13 2.06649 -0.00001 0.00000 -0.00044 -0.00045 2.06605 A14 2.14737 -0.00002 0.00000 -0.00163 -0.00163 2.14574 A15 1.56827 0.00001 0.00000 0.00012 0.00012 1.56839 A16 2.06641 -0.00001 0.00000 -0.00039 -0.00039 2.06602 A17 2.11485 0.00002 0.00000 0.00017 0.00017 2.11502 A18 1.56791 0.00001 0.00000 -0.00003 -0.00003 1.56788 A19 2.08833 -0.00001 0.00000 0.00005 0.00005 2.08837 A20 2.14732 -0.00002 0.00000 -0.00157 -0.00157 2.14575 A21 2.09464 -0.00001 0.00000 -0.00004 -0.00004 2.09460 A22 2.11561 0.00001 0.00000 0.00006 0.00006 2.11567 A23 1.56835 -0.00001 0.00000 -0.00139 -0.00139 1.56696 A24 2.21140 -0.00003 0.00000 -0.00119 -0.00119 2.21021 A25 2.00235 0.00000 0.00000 0.00018 0.00018 2.00253 A26 1.47854 -0.00001 0.00000 -0.00056 -0.00056 1.47798 A27 1.54185 0.00001 0.00000 -0.00070 -0.00070 1.54115 A28 2.01403 0.00000 0.00000 0.00146 0.00146 2.01549 A29 1.26742 0.00000 0.00000 0.00167 0.00167 1.26909 A30 0.79650 -0.00001 0.00000 -0.00015 -0.00015 0.79635 A31 0.83688 -0.00002 0.00000 0.00016 0.00016 0.83704 A32 0.87137 -0.00001 0.00000 0.00003 0.00003 0.87140 A33 1.41912 0.00000 0.00000 -0.00147 -0.00146 1.41766 A34 2.09406 0.00002 0.00000 0.00127 0.00127 2.09533 A35 1.57361 0.00000 0.00000 -0.00002 -0.00002 1.57359 A36 1.91888 -0.00001 0.00000 -0.00003 -0.00003 1.91886 A37 0.76354 -0.00001 0.00000 -0.00006 -0.00006 0.76348 A38 1.33054 -0.00001 0.00000 -0.00107 -0.00107 1.32948 A39 1.37747 0.00003 0.00000 0.00050 0.00050 1.37797 A40 2.34800 -0.00002 0.00000 0.00006 0.00006 2.34806 A41 2.05859 -0.00001 0.00000 -0.00135 -0.00135 2.05724 A42 1.28382 0.00003 0.00000 0.00150 0.00150 1.28532 A43 1.72182 -0.00001 0.00000 -0.00001 -0.00001 1.72181 A44 2.01251 -0.00002 0.00000 -0.00066 -0.00066 2.01185 A45 2.09455 0.00001 0.00000 0.00017 0.00017 2.09473 A46 2.09426 0.00000 0.00000 0.00054 0.00054 2.09480 A47 1.91869 -0.00001 0.00000 0.00006 0.00006 1.91875 A48 0.76360 0.00000 0.00000 0.00008 0.00008 0.76368 A49 0.87144 0.00000 0.00000 0.00014 0.00014 0.87157 A50 1.72173 0.00000 0.00000 0.00005 0.00005 1.72178 A51 2.05862 -0.00001 0.00000 -0.00111 -0.00111 2.05750 A52 1.28365 0.00003 0.00000 0.00166 0.00166 1.28531 A53 0.83678 0.00001 0.00000 0.00043 0.00043 0.83721 A54 2.34777 -0.00001 0.00000 0.00029 0.00029 2.34806 A55 1.33045 -0.00001 0.00000 -0.00097 -0.00097 1.32948 A56 1.37773 0.00001 0.00000 0.00052 0.00052 1.37825 A57 1.57340 -0.00002 0.00000 -0.00007 -0.00007 1.57333 A58 1.41912 0.00001 0.00000 -0.00121 -0.00121 1.41790 A59 2.09406 0.00003 0.00000 0.00154 0.00154 2.09560 A60 2.09449 0.00001 0.00000 0.00015 0.00015 2.09464 A61 2.09414 0.00002 0.00000 0.00057 0.00057 2.09470 A62 2.01280 -0.00003 0.00000 -0.00087 -0.00087 2.01194 D1 -2.71392 -0.00003 0.00000 -0.00114 -0.00114 -2.71506 D2 0.60678 -0.00004 0.00000 0.00011 0.00011 0.60689 D3 0.01094 0.00003 0.00000 -0.00038 -0.00038 0.01056 D4 -2.95155 0.00001 0.00000 0.00087 0.00087 -2.95067 D5 1.47432 -0.00001 0.00000 -0.00217 -0.00217 1.47215 D6 -1.48817 -0.00002 0.00000 -0.00092 -0.00092 -1.48909 D7 1.98218 0.00000 0.00000 -0.00289 -0.00289 1.97929 D8 -0.98031 -0.00002 0.00000 -0.00164 -0.00164 -0.98195 D9 2.96435 0.00002 0.00000 -0.00115 -0.00115 2.96321 D10 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D11 0.72721 0.00003 0.00000 0.00094 0.00094 0.72815 D12 -0.00031 0.00000 0.00000 0.00004 0.00004 -0.00027 D13 -2.96486 -0.00002 0.00000 0.00117 0.00117 -2.96370 D14 -2.23745 0.00002 0.00000 0.00212 0.00212 -2.23532 D15 2.23717 -0.00001 0.00000 -0.00204 -0.00204 2.23513 D16 -0.72738 -0.00003 0.00000 -0.00091 -0.00091 -0.72830 D17 0.00003 0.00000 0.00000 0.00004 0.00004 0.00008 D18 -2.34480 0.00001 0.00000 -0.00117 -0.00117 -2.34597 D19 -1.31199 -0.00001 0.00000 -0.00132 -0.00132 -1.31331 D20 2.17205 -0.00001 0.00000 -0.00128 -0.00128 2.17077 D21 0.07129 -0.00002 0.00000 -0.00154 -0.00154 0.06975 D22 -1.92348 0.00001 0.00000 0.00000 0.00001 -1.92347 D23 1.76627 0.00001 0.00000 0.00002 0.00002 1.76629 D24 2.79909 0.00000 0.00000 -0.00013 -0.00013 2.79896 D25 -0.00006 -0.00001 0.00000 -0.00009 -0.00009 -0.00015 D26 -2.10082 -0.00002 0.00000 -0.00035 -0.00035 -2.10117 D27 2.18760 0.00001 0.00000 0.00120 0.00120 2.18879 D28 2.95071 0.00001 0.00000 -0.00066 -0.00066 2.95005 D29 -0.60643 0.00003 0.00000 -0.00005 -0.00005 -0.60648 D30 1.48793 0.00003 0.00000 0.00079 0.00079 1.48873 D31 0.98042 0.00003 0.00000 0.00159 0.00159 0.98201 D32 -0.01165 -0.00001 0.00000 0.00053 0.00053 -0.01113 D33 2.71438 0.00001 0.00000 0.00114 0.00114 2.71552 D34 -1.47443 0.00001 0.00000 0.00198 0.00198 -1.47245 D35 -1.98195 0.00001 0.00000 0.00278 0.00278 -1.97917 D36 -2.79906 -0.00001 0.00000 0.00008 0.00008 -2.79898 D37 -1.76635 0.00000 0.00000 -0.00008 -0.00008 -1.76643 D38 2.10072 0.00001 0.00000 0.00022 0.00022 2.10093 D39 -2.18803 -0.00001 0.00000 -0.00126 -0.00126 -2.18929 D40 -0.00006 -0.00001 0.00000 -0.00009 -0.00009 -0.00015 D41 1.31242 0.00000 0.00000 0.00130 0.00130 1.31371 D42 2.34513 0.00000 0.00000 0.00113 0.00113 2.34626 D43 -0.07099 0.00001 0.00000 0.00143 0.00143 -0.06956 D44 1.92344 -0.00001 0.00000 -0.00004 -0.00004 1.92340 D45 -2.17177 0.00000 0.00000 0.00113 0.00113 -2.17064 D46 -0.40556 0.00000 0.00000 -0.00034 -0.00034 -0.40589 D47 -0.86221 0.00000 0.00000 -0.00008 -0.00007 -0.86228 D48 -0.35717 0.00001 0.00000 -0.00026 -0.00026 -0.35743 D49 0.00003 0.00000 0.00000 0.00004 0.00004 0.00008 D50 1.39697 0.00000 0.00000 -0.00142 -0.00142 1.39556 D51 -2.18756 -0.00003 0.00000 -0.00203 -0.00203 -2.18960 D52 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D53 -0.45652 0.00000 0.00000 0.00026 0.00026 -0.45626 D54 0.04851 0.00000 0.00000 0.00008 0.00008 0.04860 D55 0.40572 0.00000 0.00000 0.00038 0.00038 0.40610 D56 1.80266 -0.00001 0.00000 -0.00108 -0.00108 1.80158 D57 -1.78188 -0.00003 0.00000 -0.00169 -0.00169 -1.78357 D58 -0.04807 -0.00001 0.00000 -0.00009 -0.00009 -0.04816 D59 -0.50472 -0.00001 0.00000 0.00018 0.00018 -0.50455 D60 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D61 0.35752 -0.00001 0.00000 0.00030 0.00030 0.35781 D62 1.75446 -0.00001 0.00000 -0.00117 -0.00117 1.75329 D63 -1.83008 -0.00004 0.00000 -0.00178 -0.00178 -1.83186 D64 0.45665 -0.00001 0.00000 -0.00031 -0.00031 0.45634 D65 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D66 0.50503 0.00000 0.00000 -0.00023 -0.00023 0.50481 D67 0.86224 -0.00001 0.00000 0.00007 0.00007 0.86231 D68 2.25918 -0.00001 0.00000 -0.00139 -0.00139 2.25779 D69 -1.32536 -0.00003 0.00000 -0.00201 -0.00201 -1.32736 D70 -1.80262 0.00001 0.00000 0.00139 0.00139 -1.80123 D71 -2.25927 0.00001 0.00000 0.00165 0.00165 -2.25762 D72 -1.75424 0.00002 0.00000 0.00147 0.00147 -1.75277 D73 -1.39703 0.00001 0.00000 0.00177 0.00177 -1.39526 D74 -0.00009 0.00000 0.00000 0.00031 0.00031 0.00022 D75 2.69856 -0.00002 0.00000 -0.00031 -0.00031 2.69825 D76 1.78225 0.00002 0.00000 0.00143 0.00143 1.78368 D77 1.32560 0.00002 0.00000 0.00169 0.00169 1.32729 D78 1.83063 0.00003 0.00000 0.00151 0.00151 1.83214 D79 2.18784 0.00002 0.00000 0.00181 0.00181 2.18965 D80 -2.69841 0.00002 0.00000 0.00035 0.00035 -2.69806 D81 0.00024 -0.00001 0.00000 -0.00027 -0.00027 -0.00003 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004227 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-1.073272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510004 -0.375395 -1.414037 2 1 0 1.505503 -0.080918 -1.047872 3 1 0 0.367260 -0.263712 -2.497890 4 6 0 -0.286705 -1.248847 -0.698541 5 1 0 -1.056655 -1.837879 -1.222215 6 6 0 -0.286623 -1.249020 0.698866 7 1 0 -1.056670 -1.837974 1.222451 8 6 0 0.510292 -0.376001 1.414310 9 1 0 0.367506 -0.263941 2.498077 10 1 0 1.505625 -0.081331 1.047943 11 6 0 -0.255681 1.463385 0.691276 12 1 0 -1.195083 1.307887 1.241328 13 1 0 0.526516 2.007054 1.241858 14 6 0 -0.255558 1.463378 -0.691682 15 1 0 -1.194959 1.308069 -1.241826 16 1 0 0.526794 2.007111 -1.242048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100823 0.000000 3 H 1.098902 1.852447 0.000000 4 C 1.381883 2.167510 2.153095 0.000000 5 H 2.151761 3.111584 2.476465 1.101823 0.000000 6 C 2.421196 2.761751 3.408466 1.397407 2.151802 7 H 3.397746 3.847902 4.283318 2.151773 2.444666 8 C 2.828347 2.672052 3.916424 2.420993 3.397598 9 H 3.916295 3.728578 4.995967 3.408284 4.283233 10 H 2.671906 2.095816 3.728548 2.761476 3.847643 11 C 2.898228 2.917410 3.679904 3.047746 3.898890 12 H 3.576552 3.802944 4.346561 3.335437 3.998006 13 H 3.567928 3.249755 4.378065 3.876515 4.833382 14 C 2.118719 2.369190 2.575486 2.712413 3.438243 15 H 2.402209 3.042926 2.547297 2.767292 3.149048 16 H 2.388765 2.314183 2.599852 3.399772 4.158323 6 7 8 9 10 6 C 0.000000 7 H 1.101809 0.000000 8 C 1.381700 2.151638 0.000000 9 H 2.153004 2.476506 1.098861 0.000000 10 H 2.167373 3.111528 1.100792 1.852444 0.000000 11 C 2.712592 3.438416 2.119631 2.576150 2.369717 12 H 2.767190 3.148962 2.402854 2.547890 3.043214 13 H 3.399713 4.158256 2.389341 2.600151 2.314651 14 C 3.048227 3.899309 2.899146 3.680544 2.917909 15 H 3.336175 3.998672 3.577573 4.347343 3.803502 16 H 3.877007 4.833818 3.568716 4.378537 3.250194 11 12 13 14 15 11 C 0.000000 12 H 1.099642 0.000000 13 H 1.100249 1.858154 0.000000 14 C 1.382958 2.154858 2.155412 0.000000 15 H 2.154820 2.483154 3.101732 1.099660 0.000000 16 H 2.155376 3.101763 2.483906 1.100283 1.858250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378857 -1.415172 0.511628 2 1 0 -0.086668 -1.048032 1.507441 3 1 0 -0.263712 -2.498692 0.369108 4 6 0 -1.253542 -0.702401 -0.286171 5 1 0 -1.840071 -1.227926 -1.056769 6 6 0 -1.257963 0.694999 -0.286210 7 1 0 -1.847599 1.216728 -1.056995 8 6 0 -0.388062 1.413160 0.511670 9 1 0 -0.279129 2.497251 0.368923 10 1 0 -0.093452 1.047773 1.507382 11 6 0 1.454414 0.695658 -0.252074 12 1 0 1.298352 1.245158 -1.191706 13 1 0 1.995485 1.247955 0.530715 14 6 0 1.458612 -0.687293 -0.251832 15 1 0 1.306082 -1.237985 -1.191367 16 1 0 2.003094 -1.235939 0.531207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774992 3.8569136 2.4533160 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1957091158 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111655614487 A.U. after 11 cycles Convg = 0.3863D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124269 -0.000095455 -0.000054094 2 1 -0.000035712 0.000049979 0.000015052 3 1 -0.000011916 -0.000010067 -0.000000254 4 6 -0.000109924 0.000059816 -0.000041259 5 1 0.000004356 -0.000021868 -0.000033589 6 6 -0.000186293 -0.000005639 -0.000073731 7 1 -0.000004003 -0.000036852 0.000039908 8 6 0.000179623 0.000060509 0.000120199 9 1 -0.000005394 -0.000016892 0.000024903 10 1 -0.000025571 0.000064174 -0.000014805 11 6 0.000084399 -0.000106586 -0.000018748 12 1 0.000003442 -0.000000242 -0.000028350 13 1 -0.000040963 0.000074491 -0.000066230 14 6 0.000081560 -0.000115579 0.000035015 15 1 0.000003728 0.000016677 0.000026747 16 1 -0.000061603 0.000083534 0.000069236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186293 RMS 0.000067581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152630 RMS 0.000023034 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04907 0.00642 0.00953 0.01470 0.01807 Eigenvalues --- 0.02545 0.02599 0.02963 0.03753 0.04357 Eigenvalues --- 0.04414 0.04645 0.05073 0.05272 0.05507 Eigenvalues --- 0.05682 0.05792 0.06489 0.07560 0.08208 Eigenvalues --- 0.09267 0.09809 0.09893 0.11912 0.12662 Eigenvalues --- 0.13114 0.13306 0.16628 0.27146 0.27185 Eigenvalues --- 0.29765 0.30137 0.30904 0.31034 0.31846 Eigenvalues --- 0.32014 0.36560 0.36645 0.38037 0.38491 Eigenvalues --- 0.41721 0.52070 Eigenvectors required to have negative eigenvalues: R17 R4 R20 R8 D29 1 0.34992 0.33986 0.20979 0.19874 0.19759 D2 R19 R6 R18 R5 1 -0.19397 0.18565 0.17995 0.17654 0.17128 RFO step: Lambda0=2.265015588D-09 Lambda=-9.25133476D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040633 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08025 0.00000 0.00000 -0.00001 -0.00001 2.08024 R2 2.07662 -0.00001 0.00000 0.00000 0.00000 2.07663 R3 2.61138 0.00003 0.00000 0.00005 0.00005 2.61143 R4 4.00380 0.00001 0.00000 -0.00072 -0.00072 4.00308 R5 4.53952 -0.00001 0.00000 -0.00065 -0.00065 4.53887 R6 4.51411 0.00003 0.00000 0.00129 0.00129 4.51540 R7 4.47712 -0.00002 0.00000 -0.00046 -0.00046 4.47666 R8 4.86696 0.00001 0.00000 -0.00071 -0.00071 4.86626 R9 2.08214 0.00002 0.00000 0.00009 0.00009 2.08224 R10 2.64072 0.00007 0.00000 0.00021 0.00021 2.64092 R11 5.12572 -0.00002 0.00000 -0.00170 -0.00170 5.12402 R12 2.08212 0.00004 0.00000 0.00016 0.00016 2.08227 R13 2.61104 0.00015 0.00000 0.00044 0.00044 2.61148 R14 5.12606 0.00001 0.00000 -0.00121 -0.00121 5.12485 R15 2.07655 0.00001 0.00000 0.00008 0.00008 2.07663 R16 2.08020 0.00000 0.00000 0.00001 0.00001 2.08020 R17 4.00552 -0.00001 0.00000 0.00031 0.00031 4.00584 R18 4.54074 -0.00001 0.00000 -0.00021 -0.00021 4.54053 R19 4.51520 0.00000 0.00000 0.00172 0.00173 4.51693 R20 4.86822 0.00002 0.00000 0.00064 0.00064 4.86886 R21 4.47812 -0.00002 0.00000 -0.00005 -0.00005 4.47807 R22 2.07802 -0.00001 0.00000 0.00000 0.00000 2.07802 R23 2.07917 -0.00001 0.00000 -0.00004 -0.00004 2.07913 R24 2.61341 -0.00009 0.00000 -0.00026 -0.00026 2.61315 R25 2.07806 -0.00001 0.00000 0.00000 0.00000 2.07805 R26 2.07923 -0.00004 0.00000 -0.00007 -0.00007 2.07916 A1 2.00243 0.00001 0.00000 0.00014 0.00014 2.00257 A2 2.11558 0.00002 0.00000 0.00020 0.00020 2.11578 A3 2.01587 -0.00002 0.00000 0.00019 0.00019 2.01607 A4 1.26913 -0.00001 0.00000 0.00037 0.00037 1.26950 A5 2.09442 -0.00002 0.00000 -0.00012 -0.00012 2.09430 A6 1.47795 0.00001 0.00000 -0.00005 -0.00005 1.47790 A7 1.54135 0.00002 0.00000 -0.00008 -0.00008 1.54128 A8 1.56744 -0.00003 0.00000 -0.00069 -0.00069 1.56675 A9 2.21079 -0.00003 0.00000 -0.00067 -0.00067 2.21012 A10 0.79661 -0.00001 0.00000 -0.00015 -0.00015 0.79646 A11 2.08829 0.00000 0.00000 0.00008 0.00008 2.08837 A12 2.11509 -0.00002 0.00000 -0.00007 -0.00007 2.11502 A13 2.06605 0.00002 0.00000 -0.00004 -0.00004 2.06601 A14 2.14574 0.00000 0.00000 -0.00058 -0.00058 2.14516 A15 1.56839 -0.00002 0.00000 0.00007 0.00007 1.56846 A16 2.06602 0.00002 0.00000 -0.00017 -0.00017 2.06586 A17 2.11502 -0.00001 0.00000 0.00004 0.00004 2.11506 A18 1.56788 -0.00001 0.00000 -0.00016 -0.00016 1.56771 A19 2.08837 0.00000 0.00000 0.00011 0.00011 2.08848 A20 2.14575 0.00000 0.00000 -0.00045 -0.00045 2.14531 A21 2.09460 -0.00001 0.00000 0.00000 0.00000 2.09460 A22 2.11567 0.00001 0.00000 0.00023 0.00023 2.11590 A23 1.56696 -0.00004 0.00000 -0.00093 -0.00093 1.56603 A24 2.21021 -0.00004 0.00000 -0.00105 -0.00105 2.20916 A25 2.00253 0.00002 0.00000 0.00013 0.00013 2.00266 A26 1.47798 0.00001 0.00000 0.00018 0.00018 1.47816 A27 1.54115 0.00003 0.00000 0.00017 0.00017 1.54132 A28 2.01549 -0.00001 0.00000 -0.00013 -0.00013 2.01536 A29 1.26909 -0.00001 0.00000 0.00009 0.00009 1.26919 A30 0.79635 0.00000 0.00000 -0.00020 -0.00020 0.79615 A31 0.83704 0.00003 0.00000 0.00017 0.00017 0.83722 A32 0.87140 0.00003 0.00000 0.00031 0.00031 0.87172 A33 1.41766 -0.00001 0.00000 -0.00048 -0.00048 1.41718 A34 2.09533 0.00005 0.00000 0.00114 0.00114 2.09647 A35 1.57359 0.00000 0.00000 -0.00002 -0.00002 1.57357 A36 1.91886 0.00002 0.00000 0.00008 0.00008 1.91894 A37 0.76348 0.00001 0.00000 -0.00001 -0.00001 0.76346 A38 1.32948 0.00000 0.00000 -0.00019 -0.00019 1.32929 A39 1.37797 0.00002 0.00000 0.00066 0.00066 1.37864 A40 2.34806 0.00002 0.00000 0.00003 0.00003 2.34809 A41 2.05724 0.00001 0.00000 -0.00024 -0.00024 2.05700 A42 1.28532 0.00000 0.00000 0.00087 0.00087 1.28619 A43 1.72181 0.00001 0.00000 0.00000 0.00000 1.72181 A44 2.01185 0.00002 0.00000 -0.00019 -0.00019 2.01166 A45 2.09473 0.00000 0.00000 0.00008 0.00008 2.09480 A46 2.09480 -0.00003 0.00000 -0.00015 -0.00015 2.09465 A47 1.91875 0.00003 0.00000 0.00013 0.00013 1.91888 A48 0.76368 0.00000 0.00000 0.00014 0.00014 0.76382 A49 0.87157 0.00001 0.00000 0.00031 0.00031 0.87188 A50 1.72178 0.00001 0.00000 -0.00003 -0.00003 1.72175 A51 2.05750 0.00000 0.00000 0.00007 0.00007 2.05757 A52 1.28531 0.00001 0.00000 0.00114 0.00114 1.28645 A53 0.83721 0.00000 0.00000 0.00020 0.00020 0.83741 A54 2.34806 0.00002 0.00000 0.00020 0.00020 2.34826 A55 1.32948 0.00000 0.00000 -0.00002 -0.00002 1.32946 A56 1.37825 0.00002 0.00000 0.00083 0.00083 1.37908 A57 1.57333 0.00003 0.00000 0.00012 0.00012 1.57345 A58 1.41790 -0.00002 0.00000 -0.00027 -0.00027 1.41763 A59 2.09560 0.00003 0.00000 0.00135 0.00135 2.09695 A60 2.09464 0.00001 0.00000 0.00003 0.00003 2.09467 A61 2.09470 -0.00004 0.00000 -0.00026 -0.00026 2.09444 A62 2.01194 0.00002 0.00000 -0.00028 -0.00028 2.01165 D1 -2.71506 -0.00002 0.00000 -0.00091 -0.00091 -2.71597 D2 0.60689 -0.00003 0.00000 -0.00074 -0.00074 0.60615 D3 0.01056 0.00003 0.00000 -0.00028 -0.00028 0.01028 D4 -2.95067 0.00001 0.00000 -0.00011 -0.00011 -2.95078 D5 1.47215 0.00001 0.00000 -0.00073 -0.00073 1.47142 D6 -1.48909 0.00000 0.00000 -0.00056 -0.00056 -1.48965 D7 1.97929 0.00000 0.00000 -0.00116 -0.00116 1.97813 D8 -0.98195 -0.00001 0.00000 -0.00099 -0.00098 -0.98294 D9 2.96321 0.00001 0.00000 -0.00019 -0.00019 2.96301 D10 -0.00022 0.00000 0.00000 -0.00005 -0.00005 -0.00027 D11 0.72815 0.00001 0.00000 0.00053 0.00053 0.72868 D12 -0.00027 0.00000 0.00000 -0.00003 -0.00003 -0.00030 D13 -2.96370 -0.00001 0.00000 0.00011 0.00011 -2.96358 D14 -2.23532 0.00000 0.00000 0.00069 0.00069 -2.23463 D15 2.23513 0.00000 0.00000 -0.00070 -0.00070 2.23443 D16 -0.72830 -0.00001 0.00000 -0.00055 -0.00055 -0.72885 D17 0.00008 0.00000 0.00000 0.00003 0.00003 0.00010 D18 -2.34597 0.00000 0.00000 -0.00049 -0.00049 -2.34646 D19 -1.31331 0.00000 0.00000 -0.00055 -0.00055 -1.31386 D20 2.17077 0.00002 0.00000 -0.00030 -0.00030 2.17048 D21 0.06975 0.00001 0.00000 -0.00033 -0.00033 0.06942 D22 -1.92347 0.00000 0.00000 0.00003 0.00003 -1.92345 D23 1.76629 -0.00001 0.00000 -0.00024 -0.00024 1.76605 D24 2.79896 -0.00001 0.00000 -0.00030 -0.00030 2.79866 D25 -0.00015 0.00001 0.00000 -0.00005 -0.00005 -0.00020 D26 -2.10117 0.00000 0.00000 -0.00008 -0.00008 -2.10125 D27 2.18879 -0.00001 0.00000 0.00027 0.00027 2.18907 D28 2.95005 -0.00001 0.00000 -0.00004 -0.00004 2.95002 D29 -0.60648 0.00004 0.00000 0.00103 0.00103 -0.60545 D30 1.48873 0.00000 0.00000 0.00030 0.00030 1.48902 D31 0.98201 0.00000 0.00000 0.00068 0.00068 0.98269 D32 -0.01113 -0.00002 0.00000 0.00014 0.00014 -0.01099 D33 2.71552 0.00002 0.00000 0.00120 0.00120 2.71673 D34 -1.47245 -0.00001 0.00000 0.00047 0.00047 -1.47199 D35 -1.97917 -0.00001 0.00000 0.00086 0.00086 -1.97831 D36 -2.79898 0.00002 0.00000 0.00025 0.00025 -2.79873 D37 -1.76643 0.00000 0.00000 -0.00002 -0.00002 -1.76645 D38 2.10093 0.00000 0.00000 0.00007 0.00007 2.10101 D39 -2.18929 0.00002 0.00000 -0.00032 -0.00032 -2.18961 D40 -0.00015 0.00001 0.00000 -0.00005 -0.00005 -0.00020 D41 1.31371 0.00000 0.00000 0.00079 0.00078 1.31450 D42 2.34626 -0.00002 0.00000 0.00052 0.00052 2.34678 D43 -0.06956 -0.00001 0.00000 0.00061 0.00061 -0.06895 D44 1.92340 0.00001 0.00000 0.00022 0.00022 1.92362 D45 -2.17064 -0.00001 0.00000 0.00048 0.00048 -2.17015 D46 -0.40589 -0.00003 0.00000 -0.00032 -0.00032 -0.40622 D47 -0.86228 -0.00002 0.00000 -0.00032 -0.00032 -0.86260 D48 -0.35743 -0.00003 0.00000 -0.00038 -0.00038 -0.35781 D49 0.00008 0.00000 0.00000 0.00003 0.00003 0.00010 D50 1.39556 -0.00001 0.00000 -0.00022 -0.00022 1.39533 D51 -2.18960 -0.00004 0.00000 -0.00161 -0.00161 -2.19121 D52 0.00013 0.00001 0.00000 0.00002 0.00002 0.00015 D53 -0.45626 0.00001 0.00000 0.00003 0.00003 -0.45623 D54 0.04860 0.00000 0.00000 -0.00004 -0.00004 0.04856 D55 0.40610 0.00003 0.00000 0.00037 0.00037 0.40647 D56 1.80158 0.00002 0.00000 0.00012 0.00012 1.80170 D57 -1.78357 -0.00001 0.00000 -0.00127 -0.00127 -1.78484 D58 -0.04816 0.00000 0.00000 0.00006 0.00006 -0.04810 D59 -0.50455 0.00000 0.00000 0.00007 0.00007 -0.50448 D60 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D61 0.35781 0.00002 0.00000 0.00041 0.00041 0.35822 D62 1.75329 0.00001 0.00000 0.00016 0.00016 1.75345 D63 -1.83186 -0.00002 0.00000 -0.00123 -0.00123 -1.83309 D64 0.45634 0.00001 0.00000 -0.00001 -0.00001 0.45633 D65 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00005 D66 0.50481 0.00000 0.00000 -0.00007 -0.00007 0.50474 D67 0.86231 0.00003 0.00000 0.00034 0.00034 0.86265 D68 2.25779 0.00002 0.00000 0.00009 0.00009 2.25788 D69 -1.32736 -0.00001 0.00000 -0.00130 -0.00130 -1.32866 D70 -1.80123 -0.00001 0.00000 0.00026 0.00026 -1.80097 D71 -2.25762 -0.00001 0.00000 0.00026 0.00026 -2.25736 D72 -1.75277 -0.00001 0.00000 0.00020 0.00020 -1.75257 D73 -1.39526 0.00001 0.00000 0.00060 0.00061 -1.39466 D74 0.00022 0.00000 0.00000 0.00036 0.00036 0.00057 D75 2.69825 -0.00003 0.00000 -0.00103 -0.00103 2.69722 D76 1.78368 0.00002 0.00000 0.00100 0.00100 1.78467 D77 1.32729 0.00002 0.00000 0.00100 0.00100 1.32829 D78 1.83214 0.00001 0.00000 0.00094 0.00094 1.83308 D79 2.18965 0.00004 0.00000 0.00134 0.00134 2.19099 D80 -2.69806 0.00003 0.00000 0.00110 0.00110 -2.69696 D81 -0.00003 0.00000 0.00000 -0.00029 -0.00029 -0.00032 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-4.613192D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1187 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4022 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3888 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3692 -DE/DX = 0.0 ! ! R8 R(3,14) 2.5755 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3974 -DE/DX = 0.0001 ! ! R11 R(4,14) 2.7124 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3817 -DE/DX = 0.0002 ! ! R14 R(6,11) 2.7126 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(8,11) 2.1196 -DE/DX = 0.0 ! ! R18 R(8,12) 2.4029 -DE/DX = 0.0 ! ! R19 R(8,13) 2.3893 -DE/DX = 0.0 ! ! R20 R(9,11) 2.5761 -DE/DX = 0.0 ! ! R21 R(10,11) 2.3697 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R23 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(11,14) 1.383 -DE/DX = -0.0001 ! ! R25 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.214 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.5011 -DE/DX = 0.0 ! ! A4 A(2,1,16) 72.7159 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.0017 -DE/DX = 0.0 ! ! A6 A(3,1,15) 84.6804 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.313 -DE/DX = 0.0 ! ! A8 A(4,1,15) 89.8075 -DE/DX = 0.0 ! ! A9 A(4,1,16) 126.669 -DE/DX = 0.0 ! ! A10 A(15,1,16) 45.6423 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6502 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1857 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.3759 -DE/DX = 0.0 ! ! A14 A(5,4,14) 122.9418 -DE/DX = 0.0 ! ! A15 A(6,4,14) 89.8621 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.3744 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1819 -DE/DX = 0.0 ! ! A18 A(4,6,11) 89.8327 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6551 -DE/DX = 0.0 ! ! A20 A(7,6,11) 122.9426 -DE/DX = 0.0 ! ! A21 A(6,8,9) 120.0117 -DE/DX = 0.0 ! ! A22 A(6,8,10) 121.219 -DE/DX = 0.0 ! ! A23 A(6,8,12) 89.7803 -DE/DX = 0.0 ! ! A24 A(6,8,13) 126.6357 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7363 -DE/DX = 0.0 ! ! A26 A(9,8,12) 84.6819 -DE/DX = 0.0 ! ! A27 A(9,8,13) 88.3013 -DE/DX = 0.0 ! ! A28 A(10,8,12) 115.4791 -DE/DX = 0.0 ! ! A29 A(10,8,13) 72.7138 -DE/DX = 0.0 ! ! A30 A(12,8,13) 45.6275 -DE/DX = 0.0 ! ! A31 A(6,11,9) 47.9589 -DE/DX = 0.0 ! ! A32 A(6,11,10) 49.9276 -DE/DX = 0.0 ! ! A33 A(6,11,12) 81.2258 -DE/DX = 0.0 ! ! A34 A(6,11,13) 120.0534 -DE/DX = 0.0 ! ! A35 A(6,11,14) 90.1601 -DE/DX = 0.0 ! ! A36 A(8,11,14) 109.9425 -DE/DX = 0.0 ! ! A37 A(9,11,10) 43.7442 -DE/DX = 0.0 ! ! A38 A(9,11,12) 76.1734 -DE/DX = 0.0 ! ! A39 A(9,11,13) 78.9521 -DE/DX = 0.0 ! ! A40 A(9,11,14) 134.534 -DE/DX = 0.0 ! ! A41 A(10,11,12) 117.8711 -DE/DX = 0.0 ! ! A42 A(10,11,13) 73.6434 -DE/DX = 0.0 ! ! A43 A(10,11,14) 98.6525 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2704 -DE/DX = 0.0 ! ! A45 A(12,11,14) 120.0189 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.0235 -DE/DX = 0.0 ! ! A47 A(1,14,11) 109.9363 -DE/DX = 0.0 ! ! A48 A(2,14,3) 43.7557 -DE/DX = 0.0 ! ! A49 A(2,14,4) 49.9374 -DE/DX = 0.0 ! ! A50 A(2,14,11) 98.6508 -DE/DX = 0.0 ! ! A51 A(2,14,15) 117.8862 -DE/DX = 0.0 ! ! A52 A(2,14,16) 73.6431 -DE/DX = 0.0 ! ! A53 A(3,14,4) 47.9686 -DE/DX = 0.0 ! ! A54 A(3,14,11) 134.534 -DE/DX = 0.0 ! ! A55 A(3,14,15) 76.1736 -DE/DX = 0.0 ! ! A56 A(3,14,16) 78.968 -DE/DX = 0.0 ! ! A57 A(4,14,11) 90.1451 -DE/DX = 0.0 ! ! A58 A(4,14,15) 81.2399 -DE/DX = 0.0 ! ! A59 A(4,14,16) 120.0689 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.0139 -DE/DX = 0.0 ! ! A61 A(11,14,16) 120.0175 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2755 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5614 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.7721 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6053 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.0612 -DE/DX = 0.0 ! ! D5 D(15,1,4,5) 84.348 -DE/DX = 0.0 ! ! D6 D(15,1,4,6) -85.3186 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) 113.4048 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) -56.2617 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) 169.7792 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.0128 -DE/DX = 0.0 ! ! D11 D(1,4,6,11) 41.7199 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.0154 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) -169.8073 -DE/DX = 0.0 ! ! D14 D(5,4,6,11) -128.0746 -DE/DX = 0.0 ! ! D15 D(14,4,6,7) 128.0636 -DE/DX = 0.0 ! ! D16 D(14,4,6,8) -41.7283 -DE/DX = 0.0 ! ! D17 D(14,4,6,11) 0.0044 -DE/DX = 0.0 ! ! D18 D(5,4,14,2) -134.4143 -DE/DX = 0.0 ! ! D19 D(5,4,14,3) -75.2471 -DE/DX = 0.0 ! ! D20 D(5,4,14,11) 124.376 -DE/DX = 0.0 ! ! D21 D(5,4,14,15) 3.9965 -DE/DX = 0.0 ! ! D22 D(5,4,14,16) -110.2068 -DE/DX = 0.0 ! ! D23 D(6,4,14,2) 101.2011 -DE/DX = 0.0 ! ! D24 D(6,4,14,3) 160.3684 -DE/DX = 0.0 ! ! D25 D(6,4,14,11) -0.0085 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) -120.3881 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) 125.4087 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) 169.0256 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) -34.7488 -DE/DX = 0.0 ! ! D30 D(4,6,8,12) 85.2978 -DE/DX = 0.0 ! ! D31 D(4,6,8,13) 56.2652 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) -0.6377 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 155.588 -DE/DX = 0.0 ! ! D34 D(7,6,8,12) -84.3654 -DE/DX = 0.0 ! ! D35 D(7,6,8,13) -113.3981 -DE/DX = 0.0 ! ! D36 D(4,6,11,9) -160.3698 -DE/DX = 0.0 ! ! D37 D(4,6,11,10) -101.2092 -DE/DX = 0.0 ! ! D38 D(4,6,11,12) 120.3747 -DE/DX = 0.0 ! ! D39 D(4,6,11,13) -125.4373 -DE/DX = 0.0 ! ! D40 D(4,6,11,14) -0.0085 -DE/DX = 0.0 ! ! D41 D(7,6,11,9) 75.2703 -DE/DX = 0.0 ! ! D42 D(7,6,11,10) 134.4309 -DE/DX = 0.0 ! ! D43 D(7,6,11,12) -3.9853 -DE/DX = 0.0 ! ! D44 D(7,6,11,13) 110.2028 -DE/DX = 0.0 ! ! D45 D(7,6,11,14) -124.3684 -DE/DX = 0.0 ! ! D46 D(6,11,14,1) -23.256 -DE/DX = 0.0 ! ! D47 D(6,11,14,2) -49.4052 -DE/DX = 0.0 ! ! D48 D(6,11,14,3) -20.4791 -DE/DX = 0.0 ! ! D49 D(6,11,14,4) 0.0044 -DE/DX = 0.0 ! ! D50 D(6,11,14,15) 79.9594 -DE/DX = 0.0 ! ! D51 D(6,11,14,16) -125.4546 -DE/DX = 0.0 ! ! D52 D(8,11,14,1) 0.0074 -DE/DX = 0.0 ! ! D53 D(8,11,14,2) -26.1417 -DE/DX = 0.0 ! ! D54 D(8,11,14,3) 2.7844 -DE/DX = 0.0 ! ! D55 D(8,11,14,4) 23.2679 -DE/DX = 0.0 ! ! D56 D(8,11,14,15) 103.2229 -DE/DX = 0.0 ! ! D57 D(8,11,14,16) -102.1911 -DE/DX = 0.0 ! ! D58 D(9,11,14,1) -2.7593 -DE/DX = 0.0 ! ! D59 D(9,11,14,2) -28.9085 -DE/DX = 0.0 ! ! D60 D(9,11,14,3) 0.0176 -DE/DX = 0.0 ! ! D61 D(9,11,14,4) 20.5011 -DE/DX = 0.0 ! ! D62 D(9,11,14,15) 100.4561 -DE/DX = 0.0 ! ! D63 D(9,11,14,16) -104.9579 -DE/DX = 0.0 ! ! D64 D(10,11,14,1) 26.1463 -DE/DX = 0.0 ! ! D65 D(10,11,14,2) -0.0028 -DE/DX = 0.0 ! ! D66 D(10,11,14,3) 28.9232 -DE/DX = 0.0 ! ! D67 D(10,11,14,4) 49.4067 -DE/DX = 0.0 ! ! D68 D(10,11,14,15) 129.3618 -DE/DX = 0.0 ! ! D69 D(10,11,14,16) -76.0522 -DE/DX = 0.0 ! ! D70 D(12,11,14,1) -103.203 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -129.3521 -DE/DX = 0.0 ! ! D72 D(12,11,14,3) -100.4261 -DE/DX = 0.0 ! ! D73 D(12,11,14,4) -79.9426 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 0.0125 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) 154.5984 -DE/DX = 0.0 ! ! D76 D(13,11,14,1) 102.1971 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 76.0479 -DE/DX = 0.0 ! ! D78 D(13,11,14,3) 104.974 -DE/DX = 0.0 ! ! D79 D(13,11,14,4) 125.4575 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -154.5875 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) -0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510004 -0.375395 -1.414037 2 1 0 1.505503 -0.080918 -1.047872 3 1 0 0.367260 -0.263712 -2.497890 4 6 0 -0.286705 -1.248847 -0.698541 5 1 0 -1.056655 -1.837879 -1.222215 6 6 0 -0.286623 -1.249020 0.698866 7 1 0 -1.056670 -1.837974 1.222451 8 6 0 0.510292 -0.376001 1.414310 9 1 0 0.367506 -0.263941 2.498077 10 1 0 1.505625 -0.081331 1.047943 11 6 0 -0.255681 1.463385 0.691276 12 1 0 -1.195083 1.307887 1.241328 13 1 0 0.526516 2.007054 1.241858 14 6 0 -0.255558 1.463378 -0.691682 15 1 0 -1.194959 1.308069 -1.241826 16 1 0 0.526794 2.007111 -1.242048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100823 0.000000 3 H 1.098902 1.852447 0.000000 4 C 1.381883 2.167510 2.153095 0.000000 5 H 2.151761 3.111584 2.476465 1.101823 0.000000 6 C 2.421196 2.761751 3.408466 1.397407 2.151802 7 H 3.397746 3.847902 4.283318 2.151773 2.444666 8 C 2.828347 2.672052 3.916424 2.420993 3.397598 9 H 3.916295 3.728578 4.995967 3.408284 4.283233 10 H 2.671906 2.095816 3.728548 2.761476 3.847643 11 C 2.898228 2.917410 3.679904 3.047746 3.898890 12 H 3.576552 3.802944 4.346561 3.335437 3.998006 13 H 3.567928 3.249755 4.378065 3.876515 4.833382 14 C 2.118719 2.369190 2.575486 2.712413 3.438243 15 H 2.402209 3.042926 2.547297 2.767292 3.149048 16 H 2.388765 2.314183 2.599852 3.399772 4.158323 6 7 8 9 10 6 C 0.000000 7 H 1.101809 0.000000 8 C 1.381700 2.151638 0.000000 9 H 2.153004 2.476506 1.098861 0.000000 10 H 2.167373 3.111528 1.100792 1.852444 0.000000 11 C 2.712592 3.438416 2.119631 2.576150 2.369717 12 H 2.767190 3.148962 2.402854 2.547890 3.043214 13 H 3.399713 4.158256 2.389341 2.600151 2.314651 14 C 3.048227 3.899309 2.899146 3.680544 2.917909 15 H 3.336175 3.998672 3.577573 4.347343 3.803502 16 H 3.877007 4.833818 3.568716 4.378537 3.250194 11 12 13 14 15 11 C 0.000000 12 H 1.099642 0.000000 13 H 1.100249 1.858154 0.000000 14 C 1.382958 2.154858 2.155412 0.000000 15 H 2.154820 2.483154 3.101732 1.099660 0.000000 16 H 2.155376 3.101763 2.483906 1.100283 1.858250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378857 -1.415172 0.511628 2 1 0 -0.086668 -1.048032 1.507441 3 1 0 -0.263712 -2.498692 0.369108 4 6 0 -1.253542 -0.702401 -0.286171 5 1 0 -1.840071 -1.227926 -1.056769 6 6 0 -1.257963 0.694999 -0.286210 7 1 0 -1.847599 1.216728 -1.056995 8 6 0 -0.388062 1.413160 0.511670 9 1 0 -0.279129 2.497251 0.368923 10 1 0 -0.093452 1.047773 1.507382 11 6 0 1.454414 0.695658 -0.252074 12 1 0 1.298352 1.245158 -1.191706 13 1 0 1.995485 1.247955 0.530715 14 6 0 1.458612 -0.687293 -0.251832 15 1 0 1.306082 -1.237985 -1.191367 16 1 0 2.003094 -1.235939 0.531207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774992 3.8569136 2.4533160 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17084 -1.10554 -0.89140 -0.80936 Alpha occ. eigenvalues -- -0.68402 -0.61838 -0.58399 -0.53125 -0.51043 Alpha occ. eigenvalues -- -0.49733 -0.46897 -0.45569 -0.43855 -0.42475 Alpha occ. eigenvalues -- -0.32504 -0.32393 Alpha virt. eigenvalues -- 0.02316 0.03376 0.10687 0.15321 0.15509 Alpha virt. eigenvalues -- 0.16103 0.16361 0.16850 0.16981 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20520 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169183 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890138 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897652 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165021 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169267 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897634 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890117 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891982 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895345 0.000000 0.000000 0.000000 14 C 0.000000 4.211957 0.000000 0.000000 15 H 0.000000 0.000000 0.891979 0.000000 16 H 0.000000 0.000000 0.000000 0.895345 Mulliken atomic charges: 1 1 C -0.169183 2 H 0.109862 3 H 0.102348 4 C -0.165160 5 H 0.121428 6 C -0.165021 7 H 0.121427 8 C -0.169267 9 H 0.102366 10 H 0.109883 11 C -0.212076 12 H 0.108018 13 H 0.104655 14 C -0.211957 15 H 0.108021 16 H 0.104655 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043027 4 C -0.043732 6 C -0.043594 8 C 0.042982 11 C 0.000598 14 C 0.000719 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5462 Y= 0.0013 Z= 0.1261 Tot= 0.5606 N-N= 1.421957091158D+02 E-N=-2.403587828016D+02 KE=-2.140088085370D+01 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\15-Mar-2013\0\\# op t=(ts,modredundant) freq ram1 geom=connectivity\\buta_diels_am1_631G_m odred\\0,1\C,0.5100044822,-0.3753946492,-1.4140366637\H,1.5055032246,- 0.0809184078,-1.0478724296\H,0.3672601791,-0.2637121153,-2.4978896832\ C,-0.2867048231,-1.2488473266,-0.698541025\H,-1.0566545342,-1.83787875 42,-1.2222145162\C,-0.2866228879,-1.2490197063,0.6988655692\H,-1.05667 00988,-1.8379742272,1.222451243\C,0.510291902,-0.3760010681,1.41431031 67\H,0.367506072,-0.2639408616,2.4980772522\H,1.5056254272,-0.08133131 41,1.047943263\C,-0.2556812109,1.4633848053,0.6912758904\H,-1.19508266 65,1.3078874854,1.2413284479\H,0.5265160414,2.0070535023,1.2418579668\ C,-0.2555583409,1.4633780917,-0.691681857\H,-1.194958681,1.3080692121, -1.241825852\H,0.5267939148,2.0071113338,-1.2420479226\\Version=EM64L- G09RevC.01\State=1-A\HF=0.1116556\RMSD=3.863e-09\RMSF=6.758e-05\Dipole =0.0493762,0.2149441,-0.0001274\PG=C01 [X(C6H10)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 3.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:15:08 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk -------------------------- buta_diels_am1_631G_modred -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5100044822,-0.3753946492,-1.4140366637 H,0,1.5055032246,-0.0809184078,-1.0478724296 H,0,0.3672601791,-0.2637121153,-2.4978896832 C,0,-0.2867048231,-1.2488473266,-0.698541025 H,0,-1.0566545342,-1.8378787542,-1.2222145162 C,0,-0.2866228879,-1.2490197063,0.6988655692 H,0,-1.0566700988,-1.8379742272,1.222451243 C,0,0.510291902,-0.3760010681,1.4143103167 H,0,0.367506072,-0.2639408616,2.4980772522 H,0,1.5056254272,-0.0813313141,1.047943263 C,0,-0.2556812109,1.4633848053,0.6912758904 H,0,-1.1950826665,1.3078874854,1.2413284479 H,0,0.5265160414,2.0070535023,1.2418579668 C,0,-0.2555583409,1.4633780917,-0.691681857 H,0,-1.194958681,1.3080692121,-1.241825852 H,0,0.5267939148,2.0071113338,-1.2420479226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1187 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4022 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3888 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3692 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.5755 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3974 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.7124 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3817 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.7126 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.1196 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.4029 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.3893 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.5761 calculate D2E/DX2 analytically ! ! R21 R(10,11) 2.3697 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.383 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0997 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7308 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.214 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 115.5011 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 72.7159 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.0017 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 84.6804 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 88.313 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 89.8075 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 126.669 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 45.6423 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.6502 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.1857 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.3759 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 122.9418 calculate D2E/DX2 analytically ! ! A15 A(6,4,14) 89.8621 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.3744 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.1819 calculate D2E/DX2 analytically ! ! A18 A(4,6,11) 89.8327 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6551 calculate D2E/DX2 analytically ! ! A20 A(7,6,11) 122.9426 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 120.0117 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 121.219 calculate D2E/DX2 analytically ! ! A23 A(6,8,12) 89.7803 calculate D2E/DX2 analytically ! ! A24 A(6,8,13) 126.6357 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7363 calculate D2E/DX2 analytically ! ! A26 A(9,8,12) 84.6819 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 88.3013 calculate D2E/DX2 analytically ! ! A28 A(10,8,12) 115.4791 calculate D2E/DX2 analytically ! ! A29 A(10,8,13) 72.7138 calculate D2E/DX2 analytically ! ! A30 A(12,8,13) 45.6275 calculate D2E/DX2 analytically ! ! A31 A(6,11,9) 47.9589 calculate D2E/DX2 analytically ! ! A32 A(6,11,10) 49.9276 calculate D2E/DX2 analytically ! ! A33 A(6,11,12) 81.2258 calculate D2E/DX2 analytically ! ! A34 A(6,11,13) 120.0534 calculate D2E/DX2 analytically ! ! A35 A(6,11,14) 90.1601 calculate D2E/DX2 analytically ! ! A36 A(8,11,14) 109.9425 calculate D2E/DX2 analytically ! ! A37 A(9,11,10) 43.7442 calculate D2E/DX2 analytically ! ! A38 A(9,11,12) 76.1734 calculate D2E/DX2 analytically ! ! A39 A(9,11,13) 78.9521 calculate D2E/DX2 analytically ! ! A40 A(9,11,14) 134.534 calculate D2E/DX2 analytically ! ! A41 A(10,11,12) 117.8711 calculate D2E/DX2 analytically ! ! A42 A(10,11,13) 73.6434 calculate D2E/DX2 analytically ! ! A43 A(10,11,14) 98.6525 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2704 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 120.0189 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.0235 calculate D2E/DX2 analytically ! ! A47 A(1,14,11) 109.9363 calculate D2E/DX2 analytically ! ! A48 A(2,14,3) 43.7557 calculate D2E/DX2 analytically ! ! A49 A(2,14,4) 49.9374 calculate D2E/DX2 analytically ! ! A50 A(2,14,11) 98.6508 calculate D2E/DX2 analytically ! ! A51 A(2,14,15) 117.8862 calculate D2E/DX2 analytically ! ! A52 A(2,14,16) 73.6431 calculate D2E/DX2 analytically ! ! A53 A(3,14,4) 47.9686 calculate D2E/DX2 analytically ! ! A54 A(3,14,11) 134.534 calculate D2E/DX2 analytically ! ! A55 A(3,14,15) 76.1736 calculate D2E/DX2 analytically ! ! A56 A(3,14,16) 78.968 calculate D2E/DX2 analytically ! ! A57 A(4,14,11) 90.1451 calculate D2E/DX2 analytically ! ! A58 A(4,14,15) 81.2399 calculate D2E/DX2 analytically ! ! A59 A(4,14,16) 120.0689 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 120.0139 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 120.0175 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2755 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5614 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.7721 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6053 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.0612 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,5) 84.348 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,6) -85.3186 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) 113.4048 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) -56.2617 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) 169.7792 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) -0.0128 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,11) 41.7199 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -0.0154 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) -169.8073 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,11) -128.0746 calculate D2E/DX2 analytically ! ! D15 D(14,4,6,7) 128.0636 calculate D2E/DX2 analytically ! ! D16 D(14,4,6,8) -41.7283 calculate D2E/DX2 analytically ! ! D17 D(14,4,6,11) 0.0044 calculate D2E/DX2 analytically ! ! D18 D(5,4,14,2) -134.4143 calculate D2E/DX2 analytically ! ! D19 D(5,4,14,3) -75.2471 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,11) 124.376 calculate D2E/DX2 analytically ! ! D21 D(5,4,14,15) 3.9965 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,16) -110.2068 calculate D2E/DX2 analytically ! ! D23 D(6,4,14,2) 101.2011 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,3) 160.3684 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,11) -0.0085 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) -120.3881 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) 125.4087 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) 169.0256 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) -34.7488 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,12) 85.2978 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,13) 56.2652 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) -0.6377 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 155.588 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,12) -84.3654 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,13) -113.3981 calculate D2E/DX2 analytically ! ! D36 D(4,6,11,9) -160.3698 calculate D2E/DX2 analytically ! ! D37 D(4,6,11,10) -101.2092 calculate D2E/DX2 analytically ! ! D38 D(4,6,11,12) 120.3747 calculate D2E/DX2 analytically ! ! D39 D(4,6,11,13) -125.4373 calculate D2E/DX2 analytically ! ! D40 D(4,6,11,14) -0.0085 calculate D2E/DX2 analytically ! ! D41 D(7,6,11,9) 75.2703 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,10) 134.4309 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,12) -3.9853 calculate D2E/DX2 analytically ! ! D44 D(7,6,11,13) 110.2028 calculate D2E/DX2 analytically ! ! D45 D(7,6,11,14) -124.3684 calculate D2E/DX2 analytically ! ! D46 D(6,11,14,1) -23.256 calculate D2E/DX2 analytically ! ! D47 D(6,11,14,2) -49.4052 calculate D2E/DX2 analytically ! ! D48 D(6,11,14,3) -20.4791 calculate D2E/DX2 analytically ! ! D49 D(6,11,14,4) 0.0044 calculate D2E/DX2 analytically ! ! D50 D(6,11,14,15) 79.9594 calculate D2E/DX2 analytically ! ! D51 D(6,11,14,16) -125.4546 calculate D2E/DX2 analytically ! ! D52 D(8,11,14,1) 0.0074 calculate D2E/DX2 analytically ! ! D53 D(8,11,14,2) -26.1417 calculate D2E/DX2 analytically ! ! D54 D(8,11,14,3) 2.7844 calculate D2E/DX2 analytically ! ! D55 D(8,11,14,4) 23.2679 calculate D2E/DX2 analytically ! ! D56 D(8,11,14,15) 103.2229 calculate D2E/DX2 analytically ! ! D57 D(8,11,14,16) -102.1911 calculate D2E/DX2 analytically ! ! D58 D(9,11,14,1) -2.7593 calculate D2E/DX2 analytically ! ! D59 D(9,11,14,2) -28.9085 calculate D2E/DX2 analytically ! ! D60 D(9,11,14,3) 0.0176 calculate D2E/DX2 analytically ! ! D61 D(9,11,14,4) 20.5011 calculate D2E/DX2 analytically ! ! D62 D(9,11,14,15) 100.4561 calculate D2E/DX2 analytically ! ! D63 D(9,11,14,16) -104.9579 calculate D2E/DX2 analytically ! ! D64 D(10,11,14,1) 26.1463 calculate D2E/DX2 analytically ! ! D65 D(10,11,14,2) -0.0028 calculate D2E/DX2 analytically ! ! D66 D(10,11,14,3) 28.9232 calculate D2E/DX2 analytically ! ! D67 D(10,11,14,4) 49.4067 calculate D2E/DX2 analytically ! ! D68 D(10,11,14,15) 129.3618 calculate D2E/DX2 analytically ! ! D69 D(10,11,14,16) -76.0522 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,1) -103.203 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -129.3521 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,3) -100.4261 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,4) -79.9426 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 0.0125 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) 154.5984 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,1) 102.1971 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 76.0479 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,3) 104.974 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,4) 125.4575 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -154.5875 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -0.0015 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 0.510004 -0.375395 -1.414037 2 1 0 1.505503 -0.080918 -1.047872 3 1 0 0.367260 -0.263712 -2.497890 4 6 0 -0.286705 -1.248847 -0.698541 5 1 0 -1.056655 -1.837879 -1.222215 6 6 0 -0.286623 -1.249020 0.698866 7 1 0 -1.056670 -1.837974 1.222451 8 6 0 0.510292 -0.376001 1.414310 9 1 0 0.367506 -0.263941 2.498077 10 1 0 1.505625 -0.081331 1.047943 11 6 0 -0.255681 1.463385 0.691276 12 1 0 -1.195083 1.307887 1.241328 13 1 0 0.526516 2.007054 1.241858 14 6 0 -0.255558 1.463378 -0.691682 15 1 0 -1.194959 1.308069 -1.241826 16 1 0 0.526794 2.007111 -1.242048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100823 0.000000 3 H 1.098902 1.852447 0.000000 4 C 1.381883 2.167510 2.153095 0.000000 5 H 2.151761 3.111584 2.476465 1.101823 0.000000 6 C 2.421196 2.761751 3.408466 1.397407 2.151802 7 H 3.397746 3.847902 4.283318 2.151773 2.444666 8 C 2.828347 2.672052 3.916424 2.420993 3.397598 9 H 3.916295 3.728578 4.995967 3.408284 4.283233 10 H 2.671906 2.095816 3.728548 2.761476 3.847643 11 C 2.898228 2.917410 3.679904 3.047746 3.898890 12 H 3.576552 3.802944 4.346561 3.335437 3.998006 13 H 3.567928 3.249755 4.378065 3.876515 4.833382 14 C 2.118719 2.369190 2.575486 2.712413 3.438243 15 H 2.402209 3.042926 2.547297 2.767292 3.149048 16 H 2.388765 2.314183 2.599852 3.399772 4.158323 6 7 8 9 10 6 C 0.000000 7 H 1.101809 0.000000 8 C 1.381700 2.151638 0.000000 9 H 2.153004 2.476506 1.098861 0.000000 10 H 2.167373 3.111528 1.100792 1.852444 0.000000 11 C 2.712592 3.438416 2.119631 2.576150 2.369717 12 H 2.767190 3.148962 2.402854 2.547890 3.043214 13 H 3.399713 4.158256 2.389341 2.600151 2.314651 14 C 3.048227 3.899309 2.899146 3.680544 2.917909 15 H 3.336175 3.998672 3.577573 4.347343 3.803502 16 H 3.877007 4.833818 3.568716 4.378537 3.250194 11 12 13 14 15 11 C 0.000000 12 H 1.099642 0.000000 13 H 1.100249 1.858154 0.000000 14 C 1.382958 2.154858 2.155412 0.000000 15 H 2.154820 2.483154 3.101732 1.099660 0.000000 16 H 2.155376 3.101763 2.483906 1.100283 1.858250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378857 -1.415172 0.511628 2 1 0 -0.086668 -1.048032 1.507441 3 1 0 -0.263712 -2.498692 0.369108 4 6 0 -1.253542 -0.702401 -0.286171 5 1 0 -1.840071 -1.227926 -1.056769 6 6 0 -1.257963 0.694999 -0.286210 7 1 0 -1.847599 1.216728 -1.056995 8 6 0 -0.388062 1.413160 0.511670 9 1 0 -0.279129 2.497251 0.368923 10 1 0 -0.093452 1.047773 1.507382 11 6 0 1.454414 0.695658 -0.252074 12 1 0 1.298352 1.245158 -1.191706 13 1 0 1.995485 1.247955 0.530715 14 6 0 1.458612 -0.687293 -0.251832 15 1 0 1.306082 -1.237985 -1.191367 16 1 0 2.003094 -1.235939 0.531207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774992 3.8569136 2.4533160 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1957091158 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: chk.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111655614487 A.U. after 2 cycles Convg = 0.2633D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.29D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.47D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.19D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.84D-07 Max=2.63D-06 LinEq1: Iter= 8 NonCon= 15 RMS=5.38D-08 Max=4.76D-07 LinEq1: Iter= 9 NonCon= 0 RMS=8.77D-09 Max=7.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (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 -- -1.36475 -1.17084 -1.10554 -0.89140 -0.80936 Alpha occ. eigenvalues -- -0.68402 -0.61838 -0.58399 -0.53125 -0.51043 Alpha occ. eigenvalues -- -0.49733 -0.46897 -0.45569 -0.43855 -0.42475 Alpha occ. eigenvalues -- -0.32504 -0.32393 Alpha virt. eigenvalues -- 0.02316 0.03376 0.10687 0.15321 0.15509 Alpha virt. eigenvalues -- 0.16103 0.16361 0.16850 0.16981 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20520 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169183 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890138 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897652 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165021 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169267 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897634 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890117 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891982 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895345 0.000000 0.000000 0.000000 14 C 0.000000 4.211957 0.000000 0.000000 15 H 0.000000 0.000000 0.891979 0.000000 16 H 0.000000 0.000000 0.000000 0.895345 Mulliken atomic charges: 1 1 C -0.169183 2 H 0.109862 3 H 0.102348 4 C -0.165160 5 H 0.121428 6 C -0.165021 7 H 0.121427 8 C -0.169267 9 H 0.102366 10 H 0.109883 11 C -0.212076 12 H 0.108018 13 H 0.104655 14 C -0.211957 15 H 0.108021 16 H 0.104655 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043027 4 C -0.043732 6 C -0.043594 8 C 0.042982 11 C 0.000598 14 C 0.000719 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032573 2 H 0.044790 3 H 0.067235 4 C -0.169018 5 H 0.101522 6 C -0.168717 7 H 0.101505 8 C -0.032842 9 H 0.067238 10 H 0.044844 11 C -0.129129 12 H 0.052512 13 H 0.064610 14 C -0.129182 15 H 0.052539 16 H 0.064629 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079452 2 H 0.000000 3 H 0.000000 4 C -0.067496 5 H 0.000000 6 C -0.067213 7 H 0.000000 8 C 0.079239 9 H 0.000000 10 H 0.000000 11 C -0.012008 12 H 0.000000 13 H 0.000000 14 C -0.012014 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5462 Y= 0.0013 Z= 0.1261 Tot= 0.5606 N-N= 1.421957091158D+02 E-N=-2.403587828003D+02 KE=-2.140088085403D+01 Exact polarizability: 66.792 -0.028 74.351 8.375 0.028 41.023 Approx polarizability: 55.388 -0.025 63.261 7.282 0.025 28.352 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2625 -6.1192 -3.5835 -0.0081 -0.0032 0.0374 Low frequencies --- 4.6297 147.6472 246.7411 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -956.2625 147.6448 246.7411 Red. masses -- 6.2278 1.9527 4.8554 Frc consts -- 3.3554 0.0251 0.1742 IR Inten -- 5.6486 0.2682 0.3389 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 2 1 -0.27 -0.08 0.16 0.10 0.12 0.02 0.07 0.14 -0.02 3 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 4 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 5 1 -0.12 -0.05 0.13 -0.02 -0.09 0.11 0.22 0.04 -0.09 6 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 7 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.02 -0.23 -0.03 12 1 0.22 -0.06 -0.08 0.21 0.23 0.29 -0.19 -0.27 -0.02 13 1 0.22 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 14 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 15 1 0.22 0.06 -0.08 -0.22 0.23 -0.29 0.20 -0.27 0.02 16 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 4 5 6 A A A Frequencies -- 271.9391 389.2507 421.9686 Red. masses -- 2.8218 2.8234 2.0643 Frc consts -- 0.1229 0.2521 0.2166 IR Inten -- 0.4630 0.0435 2.4775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 2 1 -0.12 0.12 0.14 -0.02 0.47 -0.02 0.28 -0.02 -0.12 3 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.08 -0.01 -0.07 4 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.02 0.12 5 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 -0.01 0.35 6 6 0.17 0.00 -0.09 -0.10 0.00 -0.06 0.11 0.03 -0.12 7 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 12 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 13 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.01 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 15 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 16 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.01 7 8 9 A A A Frequencies -- 506.0137 629.5008 685.7011 Red. masses -- 3.5628 2.0815 1.0991 Frc consts -- 0.5375 0.4860 0.3045 IR Inten -- 0.8493 0.5497 1.2773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 0.01 2 1 -0.02 0.18 -0.02 0.09 -0.48 0.19 -0.01 0.03 0.01 3 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 5 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 6 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 7 1 -0.25 0.06 0.25 -0.24 0.02 -0.06 0.03 0.00 0.00 8 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 -0.24 0.13 -0.04 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 13 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.12 0.29 14 6 0.26 -0.03 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 16 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.5017 816.8486 876.4722 Red. masses -- 1.1440 1.2531 1.0229 Frc consts -- 0.3587 0.4926 0.4630 IR Inten -- 20.3119 0.3595 0.3632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 2 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 3 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 4 6 -0.05 0.00 0.04 -0.07 -0.02 0.03 0.01 0.00 0.00 5 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 6 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 7 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 11 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 12 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 0.10 -0.42 -0.26 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 14 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 15 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 0.09 0.42 -0.26 16 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 13 14 15 A A A Frequencies -- 916.3016 923.2049 938.7855 Red. masses -- 1.2194 1.1486 1.0719 Frc consts -- 0.6032 0.5768 0.5566 IR Inten -- 2.8381 28.6824 0.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 0.00 0.00 -0.01 2 1 0.35 0.20 -0.20 -0.24 0.00 0.09 0.06 0.00 -0.02 3 1 0.31 0.05 -0.01 0.38 0.06 -0.13 0.01 0.01 -0.03 4 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 5 1 0.09 0.02 -0.08 -0.37 -0.05 0.32 -0.01 0.02 -0.03 6 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 7 1 0.09 -0.02 -0.08 -0.38 0.05 0.32 0.01 0.02 0.03 8 6 0.03 -0.01 -0.05 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.31 -0.04 -0.01 0.38 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.35 -0.20 -0.20 -0.24 0.00 0.09 -0.06 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.27 0.00 0.09 -0.10 0.04 0.04 0.49 -0.03 -0.14 13 1 -0.28 0.05 0.13 -0.09 -0.01 0.05 -0.42 0.02 0.22 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 15 1 -0.27 0.00 0.09 -0.10 -0.04 0.04 -0.49 -0.04 0.14 16 1 -0.28 -0.05 0.13 -0.09 0.01 0.05 0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.2513 992.5907 1046.7457 Red. masses -- 1.4580 1.2842 1.0830 Frc consts -- 0.8322 0.7454 0.6991 IR Inten -- 4.6708 2.4916 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 2 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 3 1 -0.15 -0.02 0.06 0.27 -0.11 0.42 -0.27 -0.06 0.16 4 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 6 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 7 1 -0.49 0.04 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 8 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 9 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 10 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 12 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.10 13 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.17 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.10 16 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5667 1100.6938 1101.1942 Red. masses -- 1.5749 1.2230 1.3399 Frc consts -- 1.0995 0.8730 0.9573 IR Inten -- 0.1069 31.2497 4.0298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.05 0.04 0.00 -0.03 -0.07 -0.06 0.04 2 1 0.37 -0.22 0.02 -0.24 0.01 0.05 0.35 0.19 -0.17 3 1 -0.21 0.11 -0.36 -0.13 -0.04 0.12 0.45 0.02 -0.03 4 6 -0.01 -0.06 -0.08 0.01 0.02 0.03 0.02 0.03 0.01 5 1 -0.01 -0.21 0.02 0.01 0.09 -0.02 -0.01 0.11 -0.03 6 6 0.02 -0.06 0.08 -0.01 0.00 0.02 -0.02 0.04 -0.02 7 1 0.01 -0.21 -0.02 0.01 0.00 0.01 0.00 0.15 0.04 8 6 0.04 0.09 -0.05 0.07 -0.04 -0.05 0.03 -0.05 -0.01 9 1 0.21 0.11 0.36 -0.37 0.04 0.11 -0.26 -0.02 -0.06 10 1 -0.37 -0.22 -0.02 -0.39 0.11 0.15 -0.11 0.15 0.10 11 6 0.04 -0.01 -0.01 0.07 -0.01 -0.03 0.06 -0.01 -0.01 12 1 -0.20 0.01 0.04 -0.43 0.11 0.13 -0.16 0.00 0.03 13 1 -0.12 0.04 0.06 -0.38 0.12 0.19 -0.15 0.06 0.07 14 6 -0.04 -0.01 0.01 0.02 0.00 -0.01 -0.09 -0.02 0.03 15 1 0.19 0.01 -0.04 -0.24 -0.09 0.08 0.41 0.08 -0.11 16 1 0.12 0.04 -0.06 -0.21 -0.05 0.10 0.37 0.13 -0.18 22 23 24 A A A Frequencies -- 1170.7043 1208.3844 1267.9635 Red. masses -- 1.4777 1.1964 1.1692 Frc consts -- 1.1933 1.0293 1.1075 IR Inten -- 0.0777 0.2390 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 2 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.17 0.10 3 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.27 0.56 -0.22 6 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 7 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 8 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 13 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 16 1 0.12 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6917 1370.8065 1393.0861 Red. masses -- 1.1963 1.2481 1.1026 Frc consts -- 1.2916 1.3818 1.2607 IR Inten -- 0.0215 0.4065 0.7126 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 2 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 3 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 -0.22 0.02 -0.41 4 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 0.03 -0.03 0.03 5 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 -0.04 0.13 -0.03 6 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 7 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 0.03 0.13 0.03 8 6 0.02 0.02 0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 0.22 0.03 0.41 10 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 11 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 12 1 0.07 0.39 0.17 0.11 0.26 0.12 0.06 0.15 0.09 13 1 -0.09 0.39 -0.16 0.02 0.25 -0.17 -0.02 0.16 -0.11 14 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 0.07 -0.39 0.17 0.11 -0.26 0.12 -0.06 0.15 -0.09 16 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 0.02 0.16 0.11 28 29 30 A A A Frequencies -- 1395.6903 1484.0982 1540.6524 Red. masses -- 1.1157 1.8410 3.7948 Frc consts -- 1.2805 2.3890 5.3070 IR Inten -- 0.3098 0.9753 3.6724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 2 1 0.07 -0.17 0.04 -0.03 0.42 -0.07 0.19 0.03 -0.08 3 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 4 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 5 1 0.02 -0.06 0.01 -0.09 0.07 -0.12 0.12 -0.05 0.05 6 6 0.01 0.01 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 7 1 -0.02 -0.06 -0.01 -0.09 -0.07 -0.12 0.12 0.05 0.05 8 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.03 0.01 9 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 10 1 -0.07 -0.17 -0.04 -0.02 -0.42 -0.07 0.19 -0.02 -0.08 11 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 12 1 0.16 0.38 0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 13 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 14 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 15 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 16 1 0.03 0.36 0.27 -0.05 0.04 0.10 -0.09 0.11 0.33 31 32 33 A A A Frequencies -- 1689.9602 1720.6265 3144.4082 Red. masses -- 6.6548 8.8647 1.0978 Frc consts -- 11.1980 15.4627 6.3954 IR Inten -- 3.8803 0.0631 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 0.20 0.09 -0.14 0.12 0.00 -0.01 -0.01 2 1 0.06 0.21 0.09 0.12 0.17 -0.01 0.05 0.06 0.17 3 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 4 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 5 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 6 6 0.23 0.20 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 0.01 0.07 0.01 -0.01 0.05 -0.04 0.06 8 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 9 1 0.04 -0.16 0.16 0.08 0.11 0.03 0.01 0.08 -0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 0.00 -0.05 0.06 -0.16 11 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 12 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.37 13 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.24 0.26 0.34 14 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 15 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 16 1 -0.05 -0.03 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.35 34 35 36 A A A Frequencies -- 3149.0143 3150.5446 3173.8962 Red. masses -- 1.0938 1.0915 1.1084 Frc consts -- 6.3904 6.3834 6.5786 IR Inten -- 3.0218 0.7774 7.8425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 -0.01 -0.03 -0.04 0.00 0.00 0.00 2 1 0.17 0.19 0.55 0.13 0.15 0.42 0.00 0.00 -0.02 3 1 -0.04 0.32 0.02 -0.03 0.26 0.02 0.01 -0.05 -0.01 4 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.15 -0.14 -0.19 -0.17 -0.16 -0.23 0.03 0.03 0.04 6 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 7 1 -0.13 0.11 -0.16 0.19 -0.17 0.25 0.03 -0.03 0.04 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.04 -0.28 0.02 0.04 0.30 -0.02 0.01 0.05 -0.01 10 1 0.15 -0.17 0.50 -0.15 0.17 -0.49 0.00 0.00 -0.02 11 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 0.06 12 1 -0.01 0.02 -0.03 -0.02 0.07 -0.12 -0.05 0.22 -0.33 13 1 -0.03 -0.03 -0.05 -0.08 -0.08 -0.11 -0.28 -0.31 -0.40 14 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 15 1 0.00 -0.01 -0.01 0.02 0.08 0.12 -0.05 -0.21 -0.32 16 1 -0.02 0.02 -0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.6857 3183.5904 3187.0670 Red. masses -- 1.0849 1.0855 1.0510 Frc consts -- 6.4420 6.4823 6.2896 IR Inten -- 12.3208 42.2235 18.1064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 2 1 0.08 0.08 0.25 0.06 0.07 0.21 0.02 0.03 0.07 3 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 4 6 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 0.33 0.29 0.43 0.35 0.31 0.45 0.05 0.04 0.06 6 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 0.28 -0.42 0.35 -0.31 0.45 0.05 -0.04 0.06 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 10 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.07 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 12 1 0.00 0.01 -0.02 -0.01 0.03 -0.05 0.09 -0.28 0.49 13 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.28 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 15 1 0.00 0.01 0.02 -0.01 -0.03 -0.05 0.09 0.28 0.50 16 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 40 41 42 A A A Frequencies -- 3195.8071 3197.8452 3198.4618 Red. masses -- 1.0517 1.0549 1.0508 Frc consts -- 6.3282 6.3560 6.3336 IR Inten -- 1.6208 5.0791 40.5253 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 2 1 -0.07 -0.11 -0.26 -0.09 -0.13 -0.31 -0.05 -0.07 -0.17 3 1 -0.05 0.47 0.07 -0.07 0.64 0.09 -0.03 0.29 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.03 -0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.02 0.03 -0.02 0.03 0.02 -0.02 0.02 8 6 -0.01 -0.03 -0.01 0.01 0.04 0.02 -0.01 -0.03 -0.02 9 1 0.04 0.42 -0.06 -0.06 -0.56 0.08 0.05 0.48 -0.07 10 1 0.07 -0.10 0.23 -0.08 0.11 -0.26 0.08 -0.11 0.26 11 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 12 1 0.06 -0.17 0.31 0.00 0.01 -0.01 -0.06 0.19 -0.34 13 1 -0.15 -0.15 -0.23 -0.01 0.00 -0.01 0.18 0.18 0.27 14 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 15 1 -0.05 -0.17 -0.30 0.02 0.06 0.12 0.06 0.18 0.32 16 1 0.14 -0.14 0.22 -0.07 0.07 -0.11 -0.17 0.17 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.27677 467.92368 735.63341 X 0.99964 -0.00124 0.02690 Y 0.00124 1.00000 0.00008 Z -0.02690 -0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21009 0.18510 0.11774 Rotational constants (GHZ): 4.37750 3.85691 2.45332 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.7 (Joules/Mol) 88.86919 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.43 355.00 391.26 560.04 607.12 (Kelvin) 728.04 905.71 986.57 1049.59 1175.26 1261.05 1318.35 1328.28 1350.70 1416.12 1428.11 1506.03 1566.20 1583.65 1584.37 1684.38 1738.59 1824.31 1947.66 1972.28 2004.34 2008.08 2135.28 2216.65 2431.47 2475.59 4524.10 4530.72 4532.93 4566.52 4567.66 4580.47 4585.47 4598.05 4600.98 4601.87 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112363 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259455 Sum of electronic and thermal Enthalpies= 0.260399 Sum of electronic and thermal Free Energies= 0.224018 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.454 Vibrational 90.968 17.923 10.987 Vibration 1 0.617 1.905 2.702 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.725 1.584 Vibration 4 0.757 1.493 1.003 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207457D-51 -51.683073 -119.004673 Total V=0 0.287353D+14 13.458416 30.989148 Vib (Bot) 0.526345D-64 -64.278729 -148.007244 Vib (Bot) 1 0.137428D+01 0.138076 0.317932 Vib (Bot) 2 0.792213D+00 -0.101158 -0.232925 Vib (Bot) 3 0.709975D+00 -0.148757 -0.342526 Vib (Bot) 4 0.461469D+00 -0.335857 -0.773339 Vib (Bot) 5 0.415493D+00 -0.381436 -0.878290 Vib (Bot) 6 0.323062D+00 -0.490714 -1.129910 Vib (V=0) 0.729054D+01 0.862760 1.986577 Vib (V=0) 1 0.196241D+01 0.292791 0.674175 Vib (V=0) 2 0.143680D+01 0.157397 0.362421 Vib (V=0) 3 0.136837D+01 0.136203 0.313619 Vib (V=0) 4 0.118041D+01 0.072032 0.165860 Vib (V=0) 5 0.115010D+01 0.060737 0.139852 Vib (V=0) 6 0.109529D+01 0.039529 0.091018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134853D+06 5.129859 11.811937 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124270 -0.000095454 -0.000054094 2 1 -0.000035712 0.000049979 0.000015052 3 1 -0.000011916 -0.000010068 -0.000000254 4 6 -0.000109924 0.000059816 -0.000041258 5 1 0.000004356 -0.000021867 -0.000033589 6 6 -0.000186293 -0.000005639 -0.000073732 7 1 -0.000004003 -0.000036852 0.000039908 8 6 0.000179623 0.000060510 0.000120199 9 1 -0.000005394 -0.000016893 0.000024903 10 1 -0.000025571 0.000064174 -0.000014805 11 6 0.000084399 -0.000106586 -0.000018748 12 1 0.000003442 -0.000000242 -0.000028350 13 1 -0.000040963 0.000074491 -0.000066230 14 6 0.000081560 -0.000115579 0.000035015 15 1 0.000003728 0.000016677 0.000026747 16 1 -0.000061603 0.000083534 0.000069236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186293 RMS 0.000067581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152630 RMS 0.000023034 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04359 0.00068 0.00515 0.00641 0.00649 Eigenvalues --- 0.00712 0.00931 0.01156 0.01215 0.01283 Eigenvalues --- 0.01379 0.01529 0.01561 0.01947 0.02059 Eigenvalues --- 0.02176 0.02212 0.02518 0.02985 0.03753 Eigenvalues --- 0.04013 0.04582 0.04680 0.05095 0.06787 Eigenvalues --- 0.06948 0.08284 0.09807 0.23986 0.24256 Eigenvalues --- 0.27980 0.28049 0.28150 0.28871 0.29740 Eigenvalues --- 0.30076 0.35059 0.35847 0.36913 0.47960 Eigenvalues --- 0.48039 0.68958 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R20 D2 1 0.34000 0.33950 0.20136 0.20112 -0.17507 D29 R6 R19 R5 R18 1 0.17494 0.16097 0.16069 0.15463 0.15441 Angle between quadratic step and forces= 59.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067845 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08025 0.00000 0.00000 -0.00011 -0.00011 2.08015 R2 2.07662 -0.00001 0.00000 -0.00003 -0.00003 2.07659 R3 2.61138 0.00003 0.00000 -0.00004 -0.00004 2.61134 R4 4.00380 0.00001 0.00000 0.00103 0.00103 4.00483 R5 4.53952 -0.00001 0.00000 -0.00011 -0.00011 4.53940 R6 4.51411 0.00003 0.00000 0.00391 0.00391 4.51802 R7 4.47712 -0.00002 0.00000 -0.00084 -0.00084 4.47628 R8 4.86696 0.00001 0.00000 0.00194 0.00194 4.86890 R9 2.08214 0.00002 0.00000 0.00004 0.00004 2.08218 R10 2.64072 0.00007 0.00000 0.00013 0.00013 2.64085 R11 5.12572 -0.00002 0.00000 -0.00206 -0.00206 5.12366 R12 2.08212 0.00004 0.00000 0.00006 0.00006 2.08218 R13 2.61104 0.00015 0.00000 0.00030 0.00030 2.61134 R14 5.12606 0.00001 0.00000 -0.00240 -0.00240 5.12366 R15 2.07655 0.00001 0.00000 0.00005 0.00005 2.07659 R16 2.08020 0.00000 0.00000 -0.00005 -0.00005 2.08015 R17 4.00552 -0.00001 0.00000 -0.00069 -0.00069 4.00483 R18 4.54074 -0.00001 0.00000 -0.00134 -0.00134 4.53940 R19 4.51520 0.00000 0.00000 0.00283 0.00283 4.51803 R20 4.86822 0.00002 0.00000 0.00069 0.00069 4.86891 R21 4.47812 -0.00002 0.00000 -0.00184 -0.00184 4.47628 R22 2.07802 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R23 2.07917 -0.00001 0.00000 -0.00006 -0.00006 2.07911 R24 2.61341 -0.00009 0.00000 -0.00008 -0.00008 2.61333 R25 2.07806 -0.00001 0.00000 -0.00004 -0.00005 2.07801 R26 2.07923 -0.00004 0.00000 -0.00012 -0.00012 2.07911 A1 2.00243 0.00001 0.00000 0.00022 0.00022 2.00265 A2 2.11558 0.00002 0.00000 0.00057 0.00056 2.11615 A3 2.01587 -0.00002 0.00000 -0.00081 -0.00081 2.01506 A4 1.26913 -0.00001 0.00000 -0.00028 -0.00028 1.26886 A5 2.09442 -0.00002 0.00000 -0.00004 -0.00004 2.09438 A6 1.47795 0.00001 0.00000 0.00085 0.00085 1.47880 A7 1.54135 0.00002 0.00000 0.00051 0.00051 1.54186 A8 1.56744 -0.00003 0.00000 -0.00181 -0.00181 1.56563 A9 2.21079 -0.00003 0.00000 -0.00186 -0.00187 2.20893 A10 0.79661 -0.00001 0.00000 -0.00037 -0.00037 0.79624 A11 2.08829 0.00000 0.00000 -0.00009 -0.00009 2.08820 A12 2.11509 -0.00002 0.00000 -0.00002 -0.00002 2.11507 A13 2.06605 0.00002 0.00000 0.00030 0.00030 2.06635 A14 2.14574 0.00000 0.00000 0.00002 0.00002 2.14576 A15 1.56839 -0.00002 0.00000 -0.00028 -0.00028 1.56811 A16 2.06602 0.00002 0.00000 0.00032 0.00032 2.06635 A17 2.11502 -0.00001 0.00000 0.00004 0.00004 2.11507 A18 1.56788 -0.00001 0.00000 0.00023 0.00023 1.56811 A19 2.08837 0.00000 0.00000 -0.00017 -0.00017 2.08820 A20 2.14575 0.00000 0.00000 0.00000 0.00000 2.14576 A21 2.09460 -0.00001 0.00000 -0.00022 -0.00022 2.09438 A22 2.11567 0.00001 0.00000 0.00048 0.00048 2.11615 A23 1.56696 -0.00004 0.00000 -0.00133 -0.00133 1.56563 A24 2.21021 -0.00004 0.00000 -0.00128 -0.00128 2.20893 A25 2.00253 0.00002 0.00000 0.00012 0.00012 2.00265 A26 1.47798 0.00001 0.00000 0.00083 0.00083 1.47880 A27 1.54115 0.00003 0.00000 0.00071 0.00071 1.54186 A28 2.01549 -0.00001 0.00000 -0.00043 -0.00043 2.01506 A29 1.26909 -0.00001 0.00000 -0.00024 -0.00024 1.26885 A30 0.79635 0.00000 0.00000 -0.00011 -0.00011 0.79624 A31 0.83704 0.00003 0.00000 0.00020 0.00020 0.83724 A32 0.87140 0.00003 0.00000 0.00061 0.00061 0.87201 A33 1.41766 -0.00001 0.00000 -0.00090 -0.00090 1.41675 A34 2.09533 0.00005 0.00000 0.00235 0.00235 2.09768 A35 1.57359 0.00000 0.00000 -0.00011 -0.00011 1.57348 A36 1.91886 0.00002 0.00000 -0.00002 -0.00002 1.91884 A37 0.76348 0.00001 0.00000 0.00007 0.00007 0.76355 A38 1.32948 0.00000 0.00000 -0.00010 -0.00010 1.32938 A39 1.37797 0.00002 0.00000 0.00165 0.00165 1.37962 A40 2.34806 0.00002 0.00000 -0.00013 -0.00013 2.34793 A41 2.05724 0.00001 0.00000 -0.00013 -0.00013 2.05711 A42 1.28532 0.00000 0.00000 0.00179 0.00179 1.28711 A43 1.72181 0.00001 0.00000 -0.00020 -0.00020 1.72161 A44 2.01185 0.00002 0.00000 0.00015 0.00015 2.01199 A45 2.09473 0.00000 0.00000 -0.00017 -0.00017 2.09455 A46 2.09480 -0.00003 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Kearns Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:15:59 2013.