Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38443/Gau-8213.inp -scrdir=/home/scan-user-1/run/38443/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 8214. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 17-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5156025.cx1/rwf ----------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq ram1 geom=connectivity ----------------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 H 8 B10 6 A9 4 D8 0 C 8 B11 6 A10 4 D9 0 C 12 B12 8 A11 6 D10 0 H 12 B13 8 A12 6 D11 0 H 13 B14 12 A13 8 D12 0 H 13 B15 12 A14 8 D13 0 Variables: B1 1.10073 B2 1.09887 B3 1.38177 B4 1.10182 B5 1.3974 B6 1.10184 B7 1.38201 B8 1.09887 B9 1.10073 B10 2.39038 B11 2.11872 B12 1.38289 B13 1.0996 B14 1.09959 B15 1.10019 A1 114.75682 A2 119.99937 A3 119.63739 A4 121.18766 A5 118.39678 A6 121.19028 A7 119.98946 A8 121.24062 A9 126.58935 A10 99.36174 A11 109.94389 A12 90.87408 A13 120.01403 A14 119.99007 D1 157.79404 D2 -0.65837 D3 169.07117 D4 -169.90321 D5 -0.02804 D6 -169.05104 D7 34.68318 D8 -56.33601 D9 -59.75131 D10 51.83822 D11 -70.67599 D12 -103.17596 D13 102.26802 The following ModRedundant input section has been read: B 8 12 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 estimate D2E/DX2 ! ! R2 R(1,3) 1.0989 estimate D2E/DX2 ! ! R3 R(1,4) 1.3818 estimate D2E/DX2 ! ! R4 R(1,13) 2.1198 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.4023 estimate D2E/DX2 ! ! R6 R(1,16) 2.391 estimate D2E/DX2 ! ! R7 R(2,13) 2.3687 estimate D2E/DX2 ! ! R8 R(3,13) 2.5769 estimate D2E/DX2 ! ! R9 R(4,5) 1.1018 estimate D2E/DX2 ! ! R10 R(4,6) 1.3974 estimate D2E/DX2 ! ! R11 R(4,13) 2.7117 estimate D2E/DX2 ! ! R12 R(6,7) 1.1018 estimate D2E/DX2 ! ! R13 R(6,8) 1.382 estimate D2E/DX2 ! ! R14 R(6,12) 2.7114 estimate D2E/DX2 ! ! R15 R(8,9) 1.0989 estimate D2E/DX2 ! ! R16 R(8,10) 1.1007 estimate D2E/DX2 ! ! R17 R(8,11) 2.3904 estimate D2E/DX2 ! ! R18 R(8,12) 2.1187 calc D2E/DXDY, step= 0.0026 ! ! R19 R(8,14) 2.4019 estimate D2E/DX2 ! ! R20 R(9,12) 2.5755 estimate D2E/DX2 ! ! R21 R(10,12) 2.3688 estimate D2E/DX2 ! ! R22 R(11,12) 1.1002 estimate D2E/DX2 ! ! R23 R(12,13) 1.3829 estimate D2E/DX2 ! ! R24 R(12,14) 1.0996 estimate D2E/DX2 ! ! R25 R(13,15) 1.0996 estimate D2E/DX2 ! ! R26 R(13,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.7568 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.247 estimate D2E/DX2 ! ! A3 A(2,1,15) 115.42 estimate D2E/DX2 ! ! A4 A(2,1,16) 72.6628 estimate D2E/DX2 ! ! A5 A(3,1,4) 119.9994 estimate D2E/DX2 ! ! A6 A(3,1,15) 84.7164 estimate D2E/DX2 ! ! A7 A(3,1,16) 88.3529 estimate D2E/DX2 ! ! A8 A(4,1,15) 89.714 estimate D2E/DX2 ! ! A9 A(4,1,16) 126.5559 estimate D2E/DX2 ! ! A10 A(15,1,16) 45.6193 estimate D2E/DX2 ! ! A11 A(1,4,5) 119.6374 estimate D2E/DX2 ! ! A12 A(1,4,6) 121.1877 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.3961 estimate D2E/DX2 ! ! A14 A(5,4,13) 122.9426 estimate D2E/DX2 ! ! A15 A(6,4,13) 89.8342 estimate D2E/DX2 ! ! A16 A(4,6,7) 118.3968 estimate D2E/DX2 ! ! A17 A(4,6,8) 121.1903 estimate D2E/DX2 ! ! A18 A(4,6,12) 89.8591 estimate D2E/DX2 ! ! A19 A(7,6,8) 119.6374 estimate D2E/DX2 ! ! A20 A(7,6,12) 122.9644 estimate D2E/DX2 ! ! A21 A(6,8,9) 119.9895 estimate D2E/DX2 ! ! A22 A(6,8,10) 121.2406 estimate D2E/DX2 ! ! A23 A(6,8,11) 126.5893 estimate D2E/DX2 ! ! A24 A(6,8,14) 89.7231 estimate D2E/DX2 ! ! A25 A(9,8,10) 114.7501 estimate D2E/DX2 ! ! A26 A(9,8,11) 88.315 estimate D2E/DX2 ! ! A27 A(9,8,14) 84.6916 estimate D2E/DX2 ! ! A28 A(10,8,11) 72.7265 estimate D2E/DX2 ! ! A29 A(10,8,14) 115.4896 estimate D2E/DX2 ! ! A30 A(11,8,14) 45.6279 estimate D2E/DX2 ! ! A31 A(6,12,9) 47.9791 estimate D2E/DX2 ! ! A32 A(6,12,10) 49.9626 estimate D2E/DX2 ! ! A33 A(6,12,11) 120.1919 estimate D2E/DX2 ! ! A34 A(6,12,13) 90.1554 estimate D2E/DX2 ! ! A35 A(6,12,14) 81.1866 estimate D2E/DX2 ! ! A36 A(8,12,13) 109.9439 estimate D2E/DX2 ! ! A37 A(9,12,10) 43.7608 estimate D2E/DX2 ! ! A38 A(9,12,11) 79.0497 estimate D2E/DX2 ! ! A39 A(9,12,13) 134.5414 estimate D2E/DX2 ! ! A40 A(9,12,14) 76.1706 estimate D2E/DX2 ! ! A41 A(10,12,11) 73.7478 estimate D2E/DX2 ! ! A42 A(10,12,13) 98.6443 estimate D2E/DX2 ! ! A43 A(10,12,14) 117.8777 estimate D2E/DX2 ! ! A44 A(11,12,13) 119.9867 estimate D2E/DX2 ! ! A45 A(11,12,14) 115.2831 estimate D2E/DX2 ! ! A46 A(13,12,14) 120.0007 estimate D2E/DX2 ! ! A47 A(1,13,12) 109.9442 estimate D2E/DX2 ! ! A48 A(2,13,3) 43.7464 estimate D2E/DX2 ! ! A49 A(2,13,4) 49.9545 estimate D2E/DX2 ! ! A50 A(2,13,12) 98.6523 estimate D2E/DX2 ! ! A51 A(2,13,15) 117.8406 estimate D2E/DX2 ! ! A52 A(2,13,16) 73.7202 estimate D2E/DX2 ! ! A53 A(3,13,4) 47.9604 estimate D2E/DX2 ! ! A54 A(3,13,12) 134.5238 estimate D2E/DX2 ! ! A55 A(3,13,15) 76.1421 estimate D2E/DX2 ! ! A56 A(3,13,16) 79.0464 estimate D2E/DX2 ! ! A57 A(4,13,12) 90.1513 estimate D2E/DX2 ! ! A58 A(4,13,15) 81.1694 estimate D2E/DX2 ! ! A59 A(4,13,16) 120.1626 estimate D2E/DX2 ! ! A60 A(12,13,15) 120.014 estimate D2E/DX2 ! ! A61 A(12,13,16) 119.9901 estimate D2E/DX2 ! ! A62 A(15,13,16) 115.2897 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 155.6737 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -34.5967 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.6584 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 169.0712 estimate D2E/DX2 ! ! D5 D(15,1,4,5) -84.3884 estimate D2E/DX2 ! ! D6 D(15,1,4,6) 85.3411 estimate D2E/DX2 ! ! D7 D(16,1,4,5) -113.4115 estimate D2E/DX2 ! ! D8 D(16,1,4,6) 56.318 estimate D2E/DX2 ! ! D9 D(1,4,6,7) -169.9032 estimate D2E/DX2 ! ! D10 D(1,4,6,8) -0.028 estimate D2E/DX2 ! ! D11 D(1,4,6,12) -41.79 estimate D2E/DX2 ! ! D12 D(5,4,6,7) -0.0497 estimate D2E/DX2 ! ! D13 D(5,4,6,8) 169.8255 estimate D2E/DX2 ! ! D14 D(5,4,6,12) 128.0635 estimate D2E/DX2 ! ! D15 D(13,4,6,7) -128.119 estimate D2E/DX2 ! ! D16 D(13,4,6,8) 41.7561 estimate D2E/DX2 ! ! D17 D(13,4,6,12) -0.0059 estimate D2E/DX2 ! ! D18 D(5,4,13,2) 134.4194 estimate D2E/DX2 ! ! D19 D(5,4,13,3) 75.2711 estimate D2E/DX2 ! ! D20 D(5,4,13,12) -124.3772 estimate D2E/DX2 ! ! D21 D(5,4,13,15) -3.9924 estimate D2E/DX2 ! ! D22 D(5,4,13,16) 110.196 estimate D2E/DX2 ! ! D23 D(6,4,13,2) -101.192 estimate D2E/DX2 ! ! D24 D(6,4,13,3) -160.3403 estimate D2E/DX2 ! ! D25 D(6,4,13,12) 0.0115 estimate D2E/DX2 ! ! D26 D(6,4,13,15) 120.3962 estimate D2E/DX2 ! ! D27 D(6,4,13,16) -125.4154 estimate D2E/DX2 ! ! D28 D(4,6,8,9) -169.051 estimate D2E/DX2 ! ! D29 D(4,6,8,10) 34.6832 estimate D2E/DX2 ! ! D30 D(4,6,8,11) -56.336 estimate D2E/DX2 ! ! D31 D(4,6,8,14) -85.3437 estimate D2E/DX2 ! ! D32 D(7,6,8,9) 0.7005 estimate D2E/DX2 ! ! D33 D(7,6,8,10) -155.5653 estimate D2E/DX2 ! ! D34 D(7,6,8,11) 113.4155 estimate D2E/DX2 ! ! D35 D(7,6,8,14) 84.4078 estimate D2E/DX2 ! ! D36 D(4,6,12,9) 160.3557 estimate D2E/DX2 ! ! D37 D(4,6,12,10) 101.1996 estimate D2E/DX2 ! ! D38 D(4,6,12,11) 125.4494 estimate D2E/DX2 ! ! D39 D(4,6,12,13) 0.0115 estimate D2E/DX2 ! ! D40 D(4,6,12,14) -120.3574 estimate D2E/DX2 ! ! D41 D(7,6,12,9) -75.2256 estimate D2E/DX2 ! ! D42 D(7,6,12,10) -134.3817 estimate D2E/DX2 ! ! D43 D(7,6,12,11) -110.1319 estimate D2E/DX2 ! ! D44 D(7,6,12,13) 124.4302 estimate D2E/DX2 ! ! D45 D(7,6,12,14) 4.0613 estimate D2E/DX2 ! ! D46 D(6,12,13,1) 23.2722 estimate D2E/DX2 ! ! D47 D(6,12,13,2) 49.4222 estimate D2E/DX2 ! ! D48 D(6,12,13,3) 20.4974 estimate D2E/DX2 ! ! D49 D(6,12,13,4) -0.0059 estimate D2E/DX2 ! ! D50 D(6,12,13,15) -79.883 estimate D2E/DX2 ! ! D51 D(6,12,13,16) 125.561 estimate D2E/DX2 ! ! D52 D(8,12,13,1) -0.0208 estimate D2E/DX2 ! ! D53 D(8,12,13,2) 26.1292 estimate D2E/DX2 ! ! D54 D(8,12,13,3) -2.7956 estimate D2E/DX2 ! ! D55 D(8,12,13,4) -23.2989 estimate D2E/DX2 ! ! D56 D(8,12,13,15) -103.176 estimate D2E/DX2 ! ! D57 D(8,12,13,16) 102.268 estimate D2E/DX2 ! ! D58 D(9,12,13,1) 2.7481 estimate D2E/DX2 ! ! D59 D(9,12,13,2) 28.8981 estimate D2E/DX2 ! ! D60 D(9,12,13,3) -0.0267 estimate D2E/DX2 ! ! D61 D(9,12,13,4) -20.53 estimate D2E/DX2 ! ! D62 D(9,12,13,15) -100.4071 estimate D2E/DX2 ! ! D63 D(9,12,13,16) 105.0369 estimate D2E/DX2 ! ! D64 D(10,12,13,1) -26.166 estimate D2E/DX2 ! ! D65 D(10,12,13,2) -0.016 estimate D2E/DX2 ! ! D66 D(10,12,13,3) -28.9407 estimate D2E/DX2 ! ! D67 D(10,12,13,4) -49.4441 estimate D2E/DX2 ! ! D68 D(10,12,13,15) -129.3211 estimate D2E/DX2 ! ! D69 D(10,12,13,16) 76.1229 estimate D2E/DX2 ! ! D70 D(11,12,13,1) -102.3322 estimate D2E/DX2 ! ! D71 D(11,12,13,2) -76.1822 estimate D2E/DX2 ! ! D72 D(11,12,13,3) -105.107 estimate D2E/DX2 ! ! D73 D(11,12,13,4) -125.6103 estimate D2E/DX2 ! ! D74 D(11,12,13,15) 154.5126 estimate D2E/DX2 ! ! D75 D(11,12,13,16) -0.0434 estimate D2E/DX2 ! ! D76 D(14,12,13,1) 103.1728 estimate D2E/DX2 ! ! D77 D(14,12,13,2) 129.3228 estimate D2E/DX2 ! ! D78 D(14,12,13,3) 100.3981 estimate D2E/DX2 ! ! D79 D(14,12,13,4) 79.8947 estimate D2E/DX2 ! ! D80 D(14,12,13,15) 0.0177 estimate D2E/DX2 ! ! D81 D(14,12,13,16) -154.5383 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.100729 3 1 0 0.997881 0.000000 -0.460173 4 6 0 -1.091326 0.452259 -0.716760 5 1 0 -0.952452 0.821737 -1.745453 6 6 0 -2.394284 0.257475 -0.250825 7 1 0 -3.232597 0.481668 -0.929814 8 6 0 -2.637443 -0.394877 0.943024 9 1 0 -3.660853 -0.697188 1.205217 10 1 0 -1.953648 -0.291882 1.799430 11 1 0 -1.910882 -2.592660 1.539500 12 6 0 -1.740471 -2.263397 0.503671 13 6 0 -0.450890 -2.070868 0.042923 14 1 0 -2.547126 -2.503231 -0.204080 15 1 0 -0.231925 -2.157269 -1.031177 16 1 0 0.404256 -2.246318 0.712514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100729 0.000000 3 H 1.098874 1.852615 0.000000 4 C 1.381766 2.167671 2.152942 0.000000 5 H 2.151517 3.111779 2.476085 1.101821 0.000000 6 C 2.421116 2.761447 3.408358 1.397404 2.152019 7 H 3.397976 3.847699 4.283632 2.152045 2.445399 8 C 2.828661 2.671498 3.916690 2.421363 3.398125 9 H 3.916691 3.728114 4.996338 3.408474 4.283576 10 H 2.672056 2.095261 3.728609 2.761985 3.848212 11 H 3.569792 3.250519 4.379666 3.877359 4.834006 12 C 2.899292 2.916965 3.681105 3.047233 3.898408 13 C 2.119820 2.368702 2.576924 2.711724 3.437589 14 H 3.577103 3.802176 4.347278 3.334234 3.996778 15 H 2.402275 3.041812 2.547994 2.765332 3.147034 16 H 2.391034 2.315184 2.602601 3.400281 4.158753 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.382014 2.151758 0.000000 9 H 2.153052 2.476178 1.098866 0.000000 10 H 2.167832 3.111730 1.100733 1.852542 0.000000 11 H 3.400325 4.158838 2.390382 2.601338 2.315809 12 C 2.711371 3.437543 2.118716 2.575470 2.368820 13 C 3.047006 3.898660 2.898299 3.679917 2.916914 14 H 2.765329 3.147409 2.401908 2.547214 3.042422 15 H 3.334026 3.997285 3.576312 4.346360 3.802148 16 H 3.876703 4.833823 3.568319 4.378091 3.249757 11 12 13 14 15 11 H 0.000000 12 C 1.100180 0.000000 13 C 2.154898 1.382887 0.000000 14 H 1.858191 1.099601 2.154566 0.000000 15 H 3.101104 2.154700 1.099591 2.482728 0.000000 16 H 2.482685 2.154939 1.100187 3.101098 1.858256 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 0.388629 -1.413278 0.512101 2 1 0 0.092779 -1.047391 1.507191 3 1 0 0.280514 -2.497495 0.369590 4 6 0 1.257543 -0.694730 -0.286619 5 1 0 1.847151 -1.216644 -1.057318 6 6 0 1.252898 0.702666 -0.286412 7 1 0 1.839697 1.228743 -1.056456 8 6 0 0.378703 1.415366 0.512215 9 1 0 0.263369 2.498814 0.369577 10 1 0 0.085958 1.047859 1.507631 11 1 0 -2.004817 1.235216 0.529609 12 6 0 -1.458210 0.686981 -0.252091 13 6 0 -1.453960 -0.695899 -0.252014 14 1 0 -1.304794 1.237215 -1.191681 15 1 0 -1.296895 -1.245500 -1.191360 16 1 0 -1.996580 -1.247455 0.530138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765759 3.8580917 2.4538966 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 142.1989743562 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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=883444. SCF Done: E(RAM1) = 0.111654785029 A.U. after 14 cycles Convg = 0.7503D-08 -V/T = 1.0052 ********************************************************************** 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 -1.10553 -0.89141 -0.80928 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58401 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49733 -0.46893 -0.45569 -0.43860 -0.42477 Alpha occ. eigenvalues -- -0.32502 -0.32391 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10686 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16105 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169254 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890052 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897596 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878550 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165213 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 0.878547 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169071 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897631 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890072 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895376 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212075 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.212190 0.000000 0.000000 0.000000 14 H 0.000000 0.892010 0.000000 0.000000 15 H 0.000000 0.000000 0.891972 0.000000 16 H 0.000000 0.000000 0.000000 0.895380 Mulliken atomic charges: 1 1 C -0.169254 2 H 0.109948 3 H 0.102404 4 C -0.165012 5 H 0.121450 6 C -0.165213 7 H 0.121453 8 C -0.169071 9 H 0.102369 10 H 0.109928 11 H 0.104624 12 C -0.212075 13 C -0.212190 14 H 0.107990 15 H 0.108028 16 H 0.104620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043098 4 C -0.043562 6 C -0.043760 8 C 0.043226 12 C 0.000539 13 C 0.000459 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0013 Z= 0.1264 Tot= 0.5605 N-N= 1.421989743562D+02 E-N=-2.403652608686D+02 KE=-2.140096902490D+01 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 0.000057841 -0.000072939 0.000037178 2 1 0.000013011 0.000013965 0.000019739 3 1 0.000009317 0.000005975 0.000013471 4 6 -0.000020699 0.000011386 -0.000035606 5 1 -0.000009884 0.000023159 -0.000019961 6 6 -0.000098162 -0.000046018 0.000117058 7 1 0.000004061 -0.000023713 -0.000011701 8 6 0.000027729 0.000066091 -0.000136676 9 1 -0.000022829 0.000022756 0.000019750 10 1 0.000022845 -0.000014970 0.000007822 11 1 -0.000008768 -0.000017893 0.000030024 12 6 0.000001161 0.000023016 -0.000009182 13 6 0.000026551 0.000044792 0.000003825 14 1 -0.000029808 -0.000014084 -0.000015143 15 1 0.000009224 -0.000007750 -0.000018456 16 1 0.000018408 -0.000013772 -0.000002141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136676 RMS 0.000039042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092915 RMS 0.000013929 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011326 RMS(Int)= 0.00032970 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000165 -0.000443 0.000089 2 1 0 -0.000125 -0.000201 1.100846 3 1 0 0.997888 -0.000141 -0.460160 4 6 0 -1.091431 0.452133 -0.716742 5 1 0 -0.952567 0.821664 -1.745417 6 6 0 -2.394354 0.257489 -0.250845 7 1 0 -3.232672 0.481706 -0.929820 8 6 0 -2.637447 -0.394804 0.943010 9 1 0 -3.660844 -0.697116 1.205226 10 1 0 -1.953620 -0.291786 1.799401 11 1 0 -1.910789 -2.592551 1.539455 12 6 0 -1.740396 -2.263252 0.503625 13 6 0 -0.450753 -2.070661 0.042880 14 1 0 -2.547072 -2.503111 -0.204129 15 1 0 -0.231830 -2.157196 -1.031313 16 1 0 0.404415 -2.246284 0.712620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100758 0.000000 3 H 1.099063 1.852774 0.000000 4 C 1.381859 2.167760 2.153054 0.000000 5 H 2.151678 3.111884 2.476191 1.101821 0.000000 6 C 2.421082 2.761486 3.408444 1.397338 2.151927 7 H 3.397984 3.847752 4.283735 2.152019 2.445332 8 C 2.828405 2.671346 3.916670 2.421207 3.397979 9 H 3.916411 3.727928 4.996305 3.408316 4.283428 10 H 2.671777 2.095028 3.728549 2.761841 3.848067 11 H 3.569195 3.250122 4.379435 3.877096 4.833781 12 C 2.898665 2.916610 3.680863 3.046928 3.898150 13 C 2.119119 2.368367 2.576561 2.711455 3.437350 14 H 3.576561 3.801902 4.347086 3.333936 3.996517 15 H 2.401883 3.041779 2.547805 2.765225 3.146906 16 H 2.390646 2.315008 2.602457 3.400307 4.158804 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381981 2.151756 0.000000 9 H 2.153000 2.476162 1.098859 0.000000 10 H 2.167824 3.111738 1.100744 1.852552 0.000000 11 H 3.400255 4.158815 2.390370 2.601359 2.315798 12 C 2.711277 3.437506 2.118692 2.575489 2.368792 13 C 3.046990 3.898692 2.898338 3.679994 2.916911 14 H 2.765216 3.147349 2.401886 2.547231 3.042413 15 H 3.334118 3.997393 3.576447 4.346501 3.802270 16 H 3.876887 4.834040 3.568471 4.378232 3.249844 11 12 13 14 15 11 H 0.000000 12 C 1.100188 0.000000 13 C 2.154950 1.382952 0.000000 14 H 1.858209 1.099625 2.154665 0.000000 15 H 3.101175 2.154775 1.099685 2.482788 0.000000 16 H 2.482686 2.155036 1.100321 3.101236 1.858507 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 0.385134 -1.413864 0.512096 2 1 0 0.090211 -1.047351 1.507262 3 1 0 0.274940 -2.498078 0.369705 4 6 0 1.255967 -0.697362 -0.286534 5 1 0 1.844546 -1.220584 -1.057132 6 6 0 1.254486 0.699975 -0.286371 7 1 0 1.842503 1.224747 -1.056375 8 6 0 0.381815 1.414540 0.512199 9 1 0 0.268833 2.498223 0.369526 10 1 0 0.088215 1.047677 1.507612 11 1 0 -2.002072 1.239456 0.529428 12 6 0 -1.456557 0.690010 -0.252198 13 6 0 -1.455265 -0.692941 -0.252016 14 1 0 -1.301894 1.239888 -1.191819 15 1 0 -1.299412 -1.242898 -1.191465 16 1 0 -1.999346 -1.243228 0.530203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769441 3.8585919 2.4542054 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 142.2016665441 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=883444. SCF Done: E(RAM1) = 0.111654701573 A.U. after 11 cycles Convg = 0.3522D-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 0.000158729 -0.000125785 -0.000004060 2 1 0.000017638 0.000034466 0.000002461 3 1 -0.000098703 -0.000003436 0.000067234 4 6 -0.000047755 0.000019337 -0.000046230 5 1 0.000008250 0.000025408 -0.000012035 6 6 -0.000055735 0.000006486 0.000016218 7 1 0.000001350 -0.000017328 -0.000008337 8 6 0.000040647 -0.000083407 -0.000048888 9 1 -0.000028772 0.000022313 0.000026641 10 1 0.000011413 -0.000000537 0.000009653 11 1 -0.000002840 -0.000029747 0.000020814 12 6 -0.000091127 0.000097020 0.000024639 13 6 0.000136441 0.000130840 -0.000019698 14 1 -0.000008434 -0.000023630 -0.000008390 15 1 0.000004741 -0.000027925 0.000043765 16 1 -0.000045841 -0.000024075 -0.000063785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158729 RMS 0.000055046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089347 RMS 0.000015937 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011327 RMS(Int)= 0.00032970 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000024 -0.000070 0.000007 2 1 0 0.000063 -0.000082 1.100725 3 1 0 0.997901 -0.000067 -0.460193 4 6 0 -1.091361 0.452229 -0.716703 5 1 0 -0.952494 0.821681 -1.745405 6 6 0 -2.394406 0.257567 -0.250762 7 1 0 -3.232723 0.481704 -0.929764 8 6 0 -2.637735 -0.394503 0.943099 9 1 0 -3.660892 -0.697052 1.205215 10 1 0 -1.953866 -0.291733 1.799436 11 1 0 -1.910821 -2.592661 1.539316 12 6 0 -1.740289 -2.263557 0.503599 13 6 0 -0.450768 -2.070984 0.042898 14 1 0 -2.546953 -2.503264 -0.204039 15 1 0 -0.231823 -2.157366 -1.031184 16 1 0 0.404381 -2.246395 0.712482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100719 0.000000 3 H 1.098882 1.852605 0.000000 4 C 1.381799 2.167680 2.152994 0.000000 5 H 2.151518 3.111771 2.476101 1.101821 0.000000 6 C 2.421272 2.761591 3.408516 1.397469 2.152045 7 H 3.398122 3.847845 4.283780 2.152137 2.445465 8 C 2.828917 2.671777 3.916970 2.421398 3.398117 9 H 3.916711 3.728174 4.996371 3.408388 4.283473 10 H 2.672209 2.095494 3.728795 2.761946 3.848160 11 H 3.569641 3.250432 4.379526 3.877176 4.833790 12 C 2.899253 2.916968 3.681027 3.047250 3.898376 13 C 2.119844 2.368730 2.576905 2.711818 3.437626 14 H 3.576969 3.802055 4.347136 3.334142 3.996670 15 H 2.402297 3.041822 2.547977 2.765445 3.147094 16 H 2.391046 2.315195 2.602579 3.400351 4.158775 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381921 2.151596 0.000000 9 H 2.152941 2.476072 1.098678 0.000000 10 H 2.167744 3.111625 1.100705 1.852383 0.000000 11 H 3.400299 4.158786 2.390770 2.601482 2.315985 12 C 2.711640 3.437782 2.119418 2.575834 2.369155 13 C 3.047312 3.898918 2.898926 3.680159 2.917270 14 H 2.765436 3.147537 2.402299 2.547403 3.042455 15 H 3.334324 3.997546 3.576854 4.346552 3.802423 16 H 3.876967 4.834048 3.568916 4.378322 3.250154 11 12 13 14 15 11 H 0.000000 12 C 1.100046 0.000000 13 C 2.154802 1.382821 0.000000 14 H 1.857941 1.099508 2.154491 0.000000 15 H 3.100965 2.154601 1.099568 2.482667 0.000000 16 H 2.482684 2.154887 1.100179 3.101027 1.858239 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 0.385518 -1.414120 0.512117 2 1 0 0.090521 -1.047583 1.507210 3 1 0 0.275049 -2.498111 0.369641 4 6 0 1.255966 -0.697429 -0.286660 5 1 0 1.844360 -1.220653 -1.057398 6 6 0 1.254486 0.700039 -0.286497 7 1 0 1.842320 1.224812 -1.056642 8 6 0 0.382202 1.414796 0.512220 9 1 0 0.268948 2.498256 0.369462 10 1 0 0.088527 1.047910 1.507559 11 1 0 -2.002067 1.239457 0.529544 12 6 0 -1.456916 0.689946 -0.252089 13 6 0 -1.455625 -0.692874 -0.251908 14 1 0 -1.302288 1.239829 -1.191576 15 1 0 -1.299809 -1.242837 -1.191222 16 1 0 -1.999343 -1.243225 0.530319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762042 3.8575945 2.4535879 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 142.1962818784 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=883444. SCF Done: E(RAM1) = 0.111654775595 A.U. after 9 cycles Convg = 0.8898D-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 -0.000026042 0.000065768 -0.000025218 2 1 0.000007190 -0.000003031 0.000024058 3 1 0.000000535 0.000004215 0.000011846 4 6 0.000086952 -0.000018604 0.000011548 5 1 -0.000012321 0.000016012 -0.000021478 6 6 -0.000109495 -0.000059685 0.000141446 7 1 0.000013117 -0.000021893 -0.000029356 8 6 0.000114087 0.000147018 -0.000162484 9 1 -0.000138455 -0.000001377 0.000045915 10 1 0.000042413 -0.000031820 0.000016589 11 1 -0.000020651 -0.000018970 0.000118870 12 6 0.000119401 -0.000029011 -0.000067173 13 6 -0.000043427 -0.000053303 0.000028053 14 1 -0.000077062 -0.000001668 -0.000058938 15 1 0.000018343 0.000006352 -0.000036107 16 1 0.000025417 -0.000000004 0.000002429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162484 RMS 0.000062850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100653 RMS 0.000018143 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 --- -0.03988 0.00642 0.01804 0.02341 0.02577 Eigenvalues --- 0.02988 0.03742 0.04303 0.04410 0.04718 Eigenvalues --- 0.05008 0.05289 0.05393 0.05536 0.05800 Eigenvalues --- 0.05864 0.06289 0.06750 0.07590 0.08313 Eigenvalues --- 0.09279 0.09752 0.09901 0.11680 0.12708 Eigenvalues --- 0.13263 0.13327 0.16592 0.24918 0.25002 Eigenvalues --- 0.27687 0.27709 0.28469 0.28696 0.29435 Eigenvalues --- 0.29474 0.33480 0.33483 0.36151 0.37548 Eigenvalues --- 0.41836 0.47600 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R20 R6 1 0.35521 0.35282 0.21155 0.21009 0.20252 R17 R5 R19 D2 D29 1 0.20000 0.19643 0.19360 0.16410 -0.16399 RFO step: Lambda0=2.775899018D-09 Lambda=-1.62349009D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012257 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 0.00001 0.00000 0.00005 0.00005 2.08013 R2 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 R3 2.61116 0.00008 0.00000 0.00019 0.00019 2.61135 R4 4.00588 -0.00002 0.00000 -0.00066 -0.00066 4.00522 R5 4.53964 0.00000 0.00000 -0.00032 -0.00032 4.53933 R6 4.51840 -0.00001 0.00000 -0.00035 -0.00035 4.51805 R7 4.47620 0.00001 0.00000 -0.00016 -0.00016 4.47604 R8 4.86968 0.00000 0.00000 -0.00045 -0.00045 4.86923 R9 2.08214 0.00003 0.00000 0.00007 0.00007 2.08221 R10 2.64071 0.00005 0.00000 0.00012 0.00012 2.64083 R11 5.12442 0.00001 0.00000 -0.00019 -0.00019 5.12422 R12 2.08218 0.00000 0.00000 0.00001 0.00001 2.08219 R13 2.61163 -0.00009 0.00000 -0.00026 -0.00026 2.61137 R14 5.12375 -0.00003 0.00000 0.00013 0.00013 5.12388 R15 2.07656 0.00001 0.00000 0.00005 0.00005 2.07660 R16 2.08008 0.00002 0.00000 0.00006 0.00006 2.08015 R17 4.51717 0.00002 0.00000 0.00058 0.00058 4.51775 R18 4.00379 0.00000 0.00000 0.00078 0.00078 4.00458 R19 4.53895 0.00000 0.00000 0.00045 0.00045 4.53940 R20 4.86693 0.00002 0.00000 0.00092 0.00092 4.86785 R21 4.47642 -0.00001 0.00000 0.00017 0.00017 4.47660 R22 2.07904 0.00002 0.00000 0.00009 0.00009 2.07913 R23 2.61328 0.00005 0.00000 0.00008 0.00008 2.61336 R24 2.07795 0.00003 0.00000 0.00011 0.00011 2.07805 R25 2.07793 0.00001 0.00000 0.00006 0.00006 2.07799 R26 2.07905 0.00002 0.00000 0.00006 0.00006 2.07911 A1 2.00288 -0.00001 0.00000 -0.00012 -0.00012 2.00276 A2 2.11616 -0.00001 0.00000 0.00002 0.00002 2.11618 A3 2.01446 0.00001 0.00000 0.00026 0.00026 2.01472 A4 1.26821 0.00001 0.00000 0.00017 0.00017 1.26837 A5 2.09438 0.00001 0.00000 -0.00007 -0.00007 2.09432 A6 1.47858 0.00000 0.00000 0.00005 0.00005 1.47863 A7 1.54205 0.00000 0.00000 0.00003 0.00003 1.54208 A8 1.56580 -0.00001 0.00000 0.00010 0.00010 1.56591 A9 2.20882 0.00000 0.00000 0.00019 0.00019 2.20900 A10 0.79621 0.00001 0.00000 0.00007 0.00007 0.79628 A11 2.08807 0.00000 0.00000 0.00007 0.00007 2.08814 A12 2.11512 0.00000 0.00000 0.00001 0.00001 2.11514 A13 2.06640 -0.00001 0.00000 -0.00007 -0.00007 2.06633 A14 2.14575 0.00001 0.00000 0.00003 0.00003 2.14579 A15 1.56790 0.00001 0.00000 0.00019 0.00019 1.56809 A16 2.06641 0.00000 0.00000 0.00000 0.00000 2.06642 A17 2.11517 -0.00001 0.00000 -0.00007 -0.00007 2.11510 A18 1.56834 -0.00001 0.00000 -0.00020 -0.00020 1.56814 A19 2.08807 0.00000 0.00000 0.00006 0.00006 2.08813 A20 2.14613 0.00000 0.00000 -0.00006 -0.00006 2.14607 A21 2.09421 0.00000 0.00000 0.00012 0.00012 2.09433 A22 2.11605 0.00001 0.00000 0.00001 0.00001 2.11606 A23 2.20940 0.00002 0.00000 -0.00023 -0.00023 2.20918 A24 1.56596 0.00001 0.00000 -0.00016 -0.00016 1.56580 A25 2.00277 -0.00001 0.00000 0.00001 0.00001 2.00278 A26 1.54139 0.00000 0.00000 0.00003 0.00003 1.54142 A27 1.47815 0.00000 0.00000 0.00015 0.00015 1.47830 A28 1.26932 -0.00001 0.00000 -0.00018 -0.00018 1.26913 A29 2.01567 0.00000 0.00000 -0.00031 -0.00031 2.01536 A30 0.79636 0.00001 0.00000 -0.00009 -0.00009 0.79627 A31 0.83739 -0.00002 0.00000 -0.00010 -0.00010 0.83730 A32 0.87201 -0.00001 0.00000 -0.00007 -0.00007 0.87195 A33 2.09774 -0.00001 0.00000 -0.00013 -0.00013 2.09761 A34 1.57351 0.00002 0.00000 0.00008 0.00008 1.57359 A35 1.41697 -0.00001 0.00000 -0.00012 -0.00012 1.41685 A36 1.91888 0.00000 0.00000 0.00001 0.00001 1.91889 A37 0.76377 0.00000 0.00000 -0.00009 -0.00009 0.76368 A38 1.37968 0.00000 0.00000 -0.00012 -0.00012 1.37956 A39 2.34819 0.00000 0.00000 -0.00007 -0.00007 2.34812 A40 1.32943 0.00000 0.00000 -0.00007 -0.00007 1.32936 A41 1.28714 0.00000 0.00000 -0.00001 -0.00001 1.28713 A42 1.72167 -0.00001 0.00000 -0.00005 -0.00005 1.72162 A43 2.05735 0.00000 0.00000 -0.00016 -0.00016 2.05719 A44 2.09416 -0.00001 0.00000 0.00005 0.00005 2.09422 A45 2.01207 0.00000 0.00000 -0.00012 -0.00012 2.01195 A46 2.09441 0.00001 0.00000 0.00015 0.00015 2.09456 A47 1.91889 0.00000 0.00000 -0.00005 -0.00005 1.91884 A48 0.76352 0.00000 0.00000 0.00004 0.00004 0.76356 A49 0.87187 0.00001 0.00000 0.00009 0.00009 0.87196 A50 1.72181 0.00000 0.00000 -0.00005 -0.00005 1.72176 A51 2.05671 0.00001 0.00000 0.00016 0.00016 2.05686 A52 1.28666 0.00000 0.00000 0.00008 0.00008 1.28674 A53 0.83707 0.00002 0.00000 0.00008 0.00008 0.83714 A54 2.34788 0.00000 0.00000 -0.00001 -0.00001 2.34787 A55 1.32893 0.00000 0.00000 0.00010 0.00010 1.32903 A56 1.37962 0.00000 0.00000 0.00007 0.00007 1.37969 A57 1.57344 -0.00002 0.00000 -0.00007 -0.00007 1.57337 A58 1.41667 0.00001 0.00000 0.00010 0.00010 1.41678 A59 2.09723 0.00001 0.00000 0.00017 0.00017 2.09740 A60 2.09464 0.00000 0.00000 -0.00001 -0.00001 2.09463 A61 2.09422 0.00001 0.00000 -0.00001 -0.00001 2.09421 A62 2.01218 -0.00001 0.00000 -0.00006 -0.00006 2.01212 D1 2.71702 -0.00001 0.00000 -0.00028 -0.00028 2.71674 D2 -0.60383 0.00000 0.00000 -0.00024 -0.00024 -0.60407 D3 -0.01149 0.00000 0.00000 0.00023 0.00023 -0.01126 D4 2.95085 0.00001 0.00000 0.00027 0.00027 2.95112 D5 -1.47286 0.00000 0.00000 0.00011 0.00011 -1.47275 D6 1.48948 0.00001 0.00000 0.00015 0.00015 1.48964 D7 -1.97940 -0.00001 0.00000 0.00008 0.00008 -1.97933 D8 0.98294 0.00000 0.00000 0.00012 0.00012 0.98306 D9 -2.96537 0.00000 0.00000 0.00028 0.00028 -2.96509 D10 -0.00049 0.00000 0.00000 0.00027 0.00027 -0.00022 D11 -0.72937 0.00000 0.00000 0.00007 0.00007 -0.72930 D12 -0.00087 0.00001 0.00000 0.00034 0.00034 -0.00053 D13 2.96401 0.00001 0.00000 0.00033 0.00033 2.96434 D14 2.23513 0.00000 0.00000 0.00013 0.00013 2.23526 D15 -2.23610 0.00000 0.00000 0.00020 0.00020 -2.23590 D16 0.72878 0.00000 0.00000 0.00019 0.00019 0.72897 D17 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D18 2.34606 -0.00001 0.00000 -0.00004 -0.00004 2.34602 D19 1.31373 0.00001 0.00000 -0.00002 -0.00002 1.31371 D20 -2.17079 0.00001 0.00000 -0.00006 -0.00006 -2.17085 D21 -0.06968 0.00001 0.00000 -0.00006 -0.00006 -0.06975 D22 1.92328 0.00000 0.00000 -0.00006 -0.00006 1.92322 D23 -1.76613 -0.00001 0.00000 0.00003 0.00003 -1.76611 D24 -2.79847 0.00001 0.00000 0.00005 0.00005 -2.79841 D25 0.00020 0.00001 0.00000 0.00001 0.00001 0.00021 D26 2.10131 0.00001 0.00000 0.00000 0.00000 2.10132 D27 -2.18891 0.00000 0.00000 0.00001 0.00001 -2.18891 D28 -2.95050 -0.00002 0.00000 -0.00008 -0.00008 -2.95058 D29 0.60534 0.00000 0.00000 -0.00050 -0.00050 0.60484 D30 -0.98325 -0.00001 0.00000 -0.00011 -0.00011 -0.98336 D31 -1.48953 -0.00001 0.00000 -0.00001 -0.00001 -1.48954 D32 0.01223 -0.00002 0.00000 -0.00010 -0.00010 0.01213 D33 -2.71513 -0.00001 0.00000 -0.00051 -0.00051 -2.71564 D34 1.97947 -0.00001 0.00000 -0.00013 -0.00013 1.97935 D35 1.47319 -0.00001 0.00000 -0.00003 -0.00003 1.47317 D36 2.79873 0.00000 0.00000 -0.00015 -0.00015 2.79858 D37 1.76627 -0.00002 0.00000 -0.00011 -0.00011 1.76616 D38 2.18951 0.00001 0.00000 0.00008 0.00008 2.18958 D39 0.00020 0.00001 0.00000 0.00001 0.00001 0.00021 D40 -2.10063 0.00000 0.00000 -0.00014 -0.00014 -2.10077 D41 -1.31293 0.00000 0.00000 -0.00033 -0.00033 -1.31327 D42 -2.34540 -0.00002 0.00000 -0.00029 -0.00029 -2.34569 D43 -1.92216 0.00001 0.00000 -0.00010 -0.00010 -1.92227 D44 2.17172 0.00001 0.00000 -0.00017 -0.00017 2.17155 D45 0.07088 0.00000 0.00000 -0.00032 -0.00032 0.07056 D46 0.40618 0.00000 0.00000 0.00004 0.00004 0.40622 D47 0.86258 0.00001 0.00000 0.00008 0.00008 0.86266 D48 0.35775 0.00000 0.00000 0.00006 0.00006 0.35781 D49 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D50 -1.39422 0.00000 0.00000 -0.00009 -0.00009 -1.39431 D51 2.19145 0.00000 0.00000 0.00015 0.00015 2.19160 D52 -0.00036 0.00001 0.00000 0.00005 0.00005 -0.00031 D53 0.45604 0.00001 0.00000 0.00009 0.00009 0.45613 D54 -0.04879 0.00001 0.00000 0.00007 0.00007 -0.04872 D55 -0.40664 0.00000 0.00000 0.00000 0.00000 -0.40664 D56 -1.80076 0.00001 0.00000 -0.00008 -0.00008 -1.80084 D57 1.78491 0.00001 0.00000 0.00016 0.00016 1.78507 D58 0.04796 0.00000 0.00000 -0.00007 -0.00007 0.04789 D59 0.50437 0.00000 0.00000 -0.00004 -0.00004 0.50433 D60 -0.00047 -0.00001 0.00000 -0.00005 -0.00005 -0.00052 D61 -0.35832 -0.00001 0.00000 -0.00012 -0.00012 -0.35844 D62 -1.75243 -0.00001 0.00000 -0.00020 -0.00020 -1.75263 D63 1.83324 0.00000 0.00000 0.00003 0.00003 1.83327 D64 -0.45668 0.00001 0.00000 0.00009 0.00009 -0.45659 D65 -0.00028 0.00001 0.00000 0.00013 0.00013 -0.00015 D66 -0.50511 0.00000 0.00000 0.00011 0.00011 -0.50500 D67 -0.86296 0.00000 0.00000 0.00004 0.00004 -0.86292 D68 -2.25708 0.00000 0.00000 -0.00004 -0.00004 -2.25712 D69 1.32859 0.00001 0.00000 0.00020 0.00020 1.32879 D70 -1.78603 0.00001 0.00000 0.00013 0.00013 -1.78591 D71 -1.32963 0.00001 0.00000 0.00016 0.00016 -1.32947 D72 -1.83446 0.00000 0.00000 0.00014 0.00014 -1.83432 D73 -2.19231 0.00000 0.00000 0.00008 0.00008 -2.19223 D74 2.69675 0.00000 0.00000 0.00000 0.00000 2.69675 D75 -0.00076 0.00001 0.00000 0.00023 0.00023 -0.00052 D76 1.80071 0.00001 0.00000 -0.00007 -0.00007 1.80064 D77 2.25711 0.00001 0.00000 -0.00003 -0.00003 2.25707 D78 1.75228 0.00000 0.00000 -0.00005 -0.00005 1.75222 D79 1.39443 0.00000 0.00000 -0.00012 -0.00012 1.39431 D80 0.00031 0.00000 0.00000 -0.00020 -0.00020 0.00011 D81 -2.69720 0.00001 0.00000 0.00003 0.00003 -2.69717 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-7.978421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0001 ! ! R4 R(1,13) 2.1198 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4023 -DE/DX = 0.0 ! ! R6 R(1,16) 2.391 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3687 -DE/DX = 0.0 ! ! R8 R(3,13) 2.5769 -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(4,13) 2.7117 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.382 -DE/DX = -0.0001 ! ! R14 R(6,12) 2.7114 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1007 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3904 -DE/DX = 0.0 ! ! R18 R(8,12) 2.1187 -DE/DX = 0.0 ! ! R19 R(8,14) 2.4019 -DE/DX = 0.0 ! ! R20 R(9,12) 2.5755 -DE/DX = 0.0 ! ! R21 R(10,12) 2.3688 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3829 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(13,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7568 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.247 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.42 -DE/DX = 0.0 ! ! A4 A(2,1,16) 72.6628 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9994 -DE/DX = 0.0 ! ! A6 A(3,1,15) 84.7164 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.3529 -DE/DX = 0.0 ! ! A8 A(4,1,15) 89.714 -DE/DX = 0.0 ! ! A9 A(4,1,16) 126.5559 -DE/DX = 0.0 ! ! A10 A(15,1,16) 45.6193 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6374 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1877 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.3961 -DE/DX = 0.0 ! ! A14 A(5,4,13) 122.9426 -DE/DX = 0.0 ! ! A15 A(6,4,13) 89.8342 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.3968 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1903 -DE/DX = 0.0 ! ! A18 A(4,6,12) 89.8591 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6374 -DE/DX = 0.0 ! ! A20 A(7,6,12) 122.9644 -DE/DX = 0.0 ! ! A21 A(6,8,9) 119.9895 -DE/DX = 0.0 ! ! A22 A(6,8,10) 121.2406 -DE/DX = 0.0 ! ! A23 A(6,8,11) 126.5893 -DE/DX = 0.0 ! ! A24 A(6,8,14) 89.7231 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7501 -DE/DX = 0.0 ! ! A26 A(9,8,11) 88.315 -DE/DX = 0.0 ! ! A27 A(9,8,14) 84.6916 -DE/DX = 0.0 ! ! A28 A(10,8,11) 72.7265 -DE/DX = 0.0 ! ! A29 A(10,8,14) 115.4896 -DE/DX = 0.0 ! ! A30 A(11,8,14) 45.6279 -DE/DX = 0.0 ! ! A31 A(6,12,9) 47.9791 -DE/DX = 0.0 ! ! A32 A(6,12,10) 49.9626 -DE/DX = 0.0 ! ! A33 A(6,12,11) 120.1919 -DE/DX = 0.0 ! ! A34 A(6,12,13) 90.1554 -DE/DX = 0.0 ! ! A35 A(6,12,14) 81.1866 -DE/DX = 0.0 ! ! A36 A(8,12,13) 109.9439 -DE/DX = 0.0 ! ! A37 A(9,12,10) 43.7608 -DE/DX = 0.0 ! ! A38 A(9,12,11) 79.0497 -DE/DX = 0.0 ! ! A39 A(9,12,13) 134.5414 -DE/DX = 0.0 ! ! A40 A(9,12,14) 76.1706 -DE/DX = 0.0 ! ! A41 A(10,12,11) 73.7478 -DE/DX = 0.0 ! ! A42 A(10,12,13) 98.6443 -DE/DX = 0.0 ! ! A43 A(10,12,14) 117.8777 -DE/DX = 0.0 ! ! A44 A(11,12,13) 119.9867 -DE/DX = 0.0 ! ! A45 A(11,12,14) 115.2831 -DE/DX = 0.0 ! ! A46 A(13,12,14) 120.0007 -DE/DX = 0.0 ! ! A47 A(1,13,12) 109.9442 -DE/DX = 0.0 ! ! A48 A(2,13,3) 43.7464 -DE/DX = 0.0 ! ! A49 A(2,13,4) 49.9545 -DE/DX = 0.0 ! ! A50 A(2,13,12) 98.6523 -DE/DX = 0.0 ! ! A51 A(2,13,15) 117.8406 -DE/DX = 0.0 ! ! A52 A(2,13,16) 73.7202 -DE/DX = 0.0 ! ! A53 A(3,13,4) 47.9604 -DE/DX = 0.0 ! ! A54 A(3,13,12) 134.5238 -DE/DX = 0.0 ! ! A55 A(3,13,15) 76.1421 -DE/DX = 0.0 ! ! A56 A(3,13,16) 79.0464 -DE/DX = 0.0 ! ! A57 A(4,13,12) 90.1513 -DE/DX = 0.0 ! ! A58 A(4,13,15) 81.1694 -DE/DX = 0.0 ! ! A59 A(4,13,16) 120.1626 -DE/DX = 0.0 ! ! A60 A(12,13,15) 120.014 -DE/DX = 0.0 ! ! A61 A(12,13,16) 119.9901 -DE/DX = 0.0 ! ! A62 A(15,13,16) 115.2897 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6737 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.5967 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6584 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0712 -DE/DX = 0.0 ! ! D5 D(15,1,4,5) -84.3884 -DE/DX = 0.0 ! ! D6 D(15,1,4,6) 85.3411 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -113.4115 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) 56.318 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -169.9032 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.028 -DE/DX = 0.0 ! ! D11 D(1,4,6,12) -41.79 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.0497 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 169.8255 -DE/DX = 0.0 ! ! D14 D(5,4,6,12) 128.0635 -DE/DX = 0.0 ! ! D15 D(13,4,6,7) -128.119 -DE/DX = 0.0 ! ! D16 D(13,4,6,8) 41.7561 -DE/DX = 0.0 ! ! D17 D(13,4,6,12) -0.0059 -DE/DX = 0.0 ! ! D18 D(5,4,13,2) 134.4194 -DE/DX = 0.0 ! ! D19 D(5,4,13,3) 75.2711 -DE/DX = 0.0 ! ! D20 D(5,4,13,12) -124.3772 -DE/DX = 0.0 ! ! D21 D(5,4,13,15) -3.9924 -DE/DX = 0.0 ! ! D22 D(5,4,13,16) 110.196 -DE/DX = 0.0 ! ! D23 D(6,4,13,2) -101.192 -DE/DX = 0.0 ! ! D24 D(6,4,13,3) -160.3403 -DE/DX = 0.0 ! ! D25 D(6,4,13,12) 0.0115 -DE/DX = 0.0 ! ! D26 D(6,4,13,15) 120.3962 -DE/DX = 0.0 ! ! D27 D(6,4,13,16) -125.4154 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) -169.051 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) 34.6832 -DE/DX = 0.0 ! ! D30 D(4,6,8,11) -56.336 -DE/DX = 0.0 ! ! D31 D(4,6,8,14) -85.3437 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 0.7005 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -155.5653 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 113.4155 -DE/DX = 0.0 ! ! D35 D(7,6,8,14) 84.4078 -DE/DX = 0.0 ! ! D36 D(4,6,12,9) 160.3557 -DE/DX = 0.0 ! ! D37 D(4,6,12,10) 101.1996 -DE/DX = 0.0 ! ! D38 D(4,6,12,11) 125.4494 -DE/DX = 0.0 ! ! D39 D(4,6,12,13) 0.0115 -DE/DX = 0.0 ! ! D40 D(4,6,12,14) -120.3574 -DE/DX = 0.0 ! ! D41 D(7,6,12,9) -75.2256 -DE/DX = 0.0 ! ! D42 D(7,6,12,10) -134.3817 -DE/DX = 0.0 ! ! D43 D(7,6,12,11) -110.1319 -DE/DX = 0.0 ! ! D44 D(7,6,12,13) 124.4302 -DE/DX = 0.0 ! ! D45 D(7,6,12,14) 4.0613 -DE/DX = 0.0 ! ! D46 D(6,12,13,1) 23.2722 -DE/DX = 0.0 ! ! D47 D(6,12,13,2) 49.4222 -DE/DX = 0.0 ! ! D48 D(6,12,13,3) 20.4974 -DE/DX = 0.0 ! ! D49 D(6,12,13,4) -0.0059 -DE/DX = 0.0 ! ! D50 D(6,12,13,15) -79.883 -DE/DX = 0.0 ! ! D51 D(6,12,13,16) 125.561 -DE/DX = 0.0 ! ! D52 D(8,12,13,1) -0.0208 -DE/DX = 0.0 ! ! D53 D(8,12,13,2) 26.1292 -DE/DX = 0.0 ! ! D54 D(8,12,13,3) -2.7956 -DE/DX = 0.0 ! ! D55 D(8,12,13,4) -23.2989 -DE/DX = 0.0 ! ! D56 D(8,12,13,15) -103.176 -DE/DX = 0.0 ! ! D57 D(8,12,13,16) 102.268 -DE/DX = 0.0 ! ! D58 D(9,12,13,1) 2.7481 -DE/DX = 0.0 ! ! D59 D(9,12,13,2) 28.8981 -DE/DX = 0.0 ! ! D60 D(9,12,13,3) -0.0267 -DE/DX = 0.0 ! ! D61 D(9,12,13,4) -20.53 -DE/DX = 0.0 ! ! D62 D(9,12,13,15) -100.4071 -DE/DX = 0.0 ! ! D63 D(9,12,13,16) 105.0369 -DE/DX = 0.0 ! ! D64 D(10,12,13,1) -26.166 -DE/DX = 0.0 ! ! D65 D(10,12,13,2) -0.016 -DE/DX = 0.0 ! ! D66 D(10,12,13,3) -28.9407 -DE/DX = 0.0 ! ! D67 D(10,12,13,4) -49.4441 -DE/DX = 0.0 ! ! D68 D(10,12,13,15) -129.3211 -DE/DX = 0.0 ! ! D69 D(10,12,13,16) 76.1229 -DE/DX = 0.0 ! ! D70 D(11,12,13,1) -102.3322 -DE/DX = 0.0 ! ! D71 D(11,12,13,2) -76.1822 -DE/DX = 0.0 ! ! D72 D(11,12,13,3) -105.107 -DE/DX = 0.0 ! ! D73 D(11,12,13,4) -125.6103 -DE/DX = 0.0 ! ! D74 D(11,12,13,15) 154.5126 -DE/DX = 0.0 ! ! D75 D(11,12,13,16) -0.0434 -DE/DX = 0.0 ! ! D76 D(14,12,13,1) 103.1728 -DE/DX = 0.0 ! ! D77 D(14,12,13,2) 129.3228 -DE/DX = 0.0 ! ! D78 D(14,12,13,3) 100.3981 -DE/DX = 0.0 ! ! D79 D(14,12,13,4) 79.8947 -DE/DX = 0.0 ! ! D80 D(14,12,13,15) 0.0177 -DE/DX = 0.0 ! ! D81 D(14,12,13,16) -154.5383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000024 -0.000070 0.000007 2 1 0 0.000063 -0.000082 1.100725 3 1 0 0.997901 -0.000067 -0.460193 4 6 0 -1.091361 0.452229 -0.716703 5 1 0 -0.952494 0.821681 -1.745405 6 6 0 -2.394406 0.257567 -0.250762 7 1 0 -3.232723 0.481704 -0.929764 8 6 0 -2.637735 -0.394503 0.943099 9 1 0 -3.660892 -0.697052 1.205215 10 1 0 -1.953866 -0.291733 1.799436 11 1 0 -1.910821 -2.592661 1.539316 12 6 0 -1.740289 -2.263557 0.503599 13 6 0 -0.450768 -2.070984 0.042898 14 1 0 -2.546953 -2.503264 -0.204039 15 1 0 -0.231823 -2.157366 -1.031184 16 1 0 0.404381 -2.246395 0.712482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100719 0.000000 3 H 1.098882 1.852605 0.000000 4 C 1.381799 2.167680 2.152994 0.000000 5 H 2.151518 3.111771 2.476101 1.101821 0.000000 6 C 2.421272 2.761591 3.408516 1.397469 2.152045 7 H 3.398122 3.847845 4.283780 2.152137 2.445465 8 C 2.828917 2.671777 3.916970 2.421398 3.398117 9 H 3.916711 3.728174 4.996371 3.408388 4.283473 10 H 2.672209 2.095494 3.728795 2.761946 3.848160 11 H 3.569641 3.250432 4.379526 3.877176 4.833790 12 C 2.899253 2.916968 3.681027 3.047250 3.898376 13 C 2.119844 2.368730 2.576905 2.711818 3.437626 14 H 3.576969 3.802055 4.347136 3.334142 3.996670 15 H 2.402297 3.041822 2.547977 2.765445 3.147094 16 H 2.391046 2.315195 2.602579 3.400351 4.158775 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381921 2.151596 0.000000 9 H 2.152941 2.476072 1.098678 0.000000 10 H 2.167744 3.111625 1.100705 1.852383 0.000000 11 H 3.400299 4.158786 2.390770 2.601482 2.315985 12 C 2.711640 3.437782 2.119418 2.575834 2.369155 13 C 3.047312 3.898918 2.898926 3.680159 2.917270 14 H 2.765436 3.147537 2.402299 2.547403 3.042455 15 H 3.334324 3.997546 3.576854 4.346552 3.802423 16 H 3.876967 4.834048 3.568916 4.378322 3.250154 11 12 13 14 15 11 H 0.000000 12 C 1.100046 0.000000 13 C 2.154802 1.382821 0.000000 14 H 1.857941 1.099508 2.154491 0.000000 15 H 3.100965 2.154601 1.099568 2.482667 0.000000 16 H 2.482684 2.154887 1.100179 3.101027 1.858239 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 0.385518 -1.414120 0.512117 2 1 0 0.090521 -1.047583 1.507210 3 1 0 0.275049 -2.498111 0.369641 4 6 0 1.255966 -0.697429 -0.286660 5 1 0 1.844360 -1.220653 -1.057398 6 6 0 1.254486 0.700039 -0.286497 7 1 0 1.842320 1.224812 -1.056642 8 6 0 0.382202 1.414796 0.512220 9 1 0 0.268948 2.498256 0.369462 10 1 0 0.088527 1.047910 1.507559 11 1 0 -2.002067 1.239457 0.529544 12 6 0 -1.456916 0.689946 -0.252089 13 6 0 -1.455625 -0.692874 -0.251908 14 1 0 -1.302288 1.239829 -1.191576 15 1 0 -1.299809 -1.242837 -1.191222 16 1 0 -1.999343 -1.243225 0.530319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762042 3.8575945 2.4535879 ********************************************************************** 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 -- -1.36472 -1.17088 -1.10556 -0.89141 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58401 -0.53130 -0.51042 Alpha occ. eigenvalues -- -0.49736 -0.46891 -0.45568 -0.43860 -0.42477 Alpha occ. eigenvalues -- -0.32503 -0.32390 Alpha virt. eigenvalues -- 0.02311 0.03379 0.10683 0.15322 0.15514 Alpha virt. eigenvalues -- 0.16106 0.16360 0.16857 0.16980 0.18789 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20525 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169231 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890050 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897586 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165034 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878552 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165143 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 0.878552 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169120 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897612 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890065 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895379 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212150 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.212173 0.000000 0.000000 0.000000 14 H 0.000000 0.892012 0.000000 0.000000 15 H 0.000000 0.000000 0.891970 0.000000 16 H 0.000000 0.000000 0.000000 0.895371 Mulliken atomic charges: 1 1 C -0.169231 2 H 0.109950 3 H 0.102414 4 C -0.165034 5 H 0.121448 6 C -0.165143 7 H 0.121448 8 C -0.169120 9 H 0.102388 10 H 0.109935 11 H 0.104621 12 C -0.212150 13 C -0.212173 14 H 0.107988 15 H 0.108030 16 H 0.104629 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043134 4 C -0.043587 6 C -0.043695 8 C 0.043204 12 C 0.000459 13 C 0.000486 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= -0.0005 Z= 0.1265 Tot= 0.5601 N-N= 1.421962818784D+02 E-N=-2.403596076955D+02 KE=-2.140099474750D+01 B after Tr= -2.587028 -1.368063 0.210289 Rot= -0.618746 0.002038 0.219043 0.754433 Ang= 256.45 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 H,8,B10,6,A9,4,D8,0 C,8,B11,6,A10,4,D9,0 C,12,B12,8,A11,6,D10,0 H,12,B13,8,A12,6,D11,0 H,13,B14,12,A13,8,D12,0 H,13,B15,12,A14,8,D13,0 Variables: B1=1.10071852 B2=1.09888161 B3=1.38179914 B4=1.1018206 B5=1.39746922 B6=1.10184245 B7=1.38192117 B8=1.09867796 B9=1.10070471 B10=2.39076971 B11=2.11941771 B12=1.38282106 B13=1.09950783 B14=1.09956789 B15=1.10017873 A1=114.7561533 A2=120.00086966 A3=119.63471112 A4=121.19351663 A5=118.39983301 A6=121.19515645 A7=120.00148949 A8=121.2424799 A9=126.56613731 A10=99.34679105 A11=109.94675347 A12=90.86293642 A13=120.01207708 A14=119.99132885 D1=157.79273581 D2=-0.65498595 D3=169.07543408 D4=-169.89710999 D5=-0.0186393 D6=-169.02853123 D7=34.65959456 D8=-56.33449436 D9=-59.74706868 D10=51.83567357 D11=-70.68067532 D12=-103.17460389 D13=102.26854718 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\17-Feb-2011\0\\# op t=(ts,modredundant,noeigen) freq ram1 geom=connectivity\\Title Card Re quired\\0,1\C,0.0000244634,-0.0000700899,0.0000065994\H,0.0000634151,- 0.0000821214,1.1007251156\H,0.9979006007,-0.0000673769,-0.4601933727\C ,-1.0913611056,0.4522287115,-0.7167026881\H,-0.952493597,0.8216813595, -1.7454053617\C,-2.3944059083,0.2575665104,-0.2507616174\H,-3.23272254 83,0.4817043067,-0.9297640062\C,-2.637734632,-0.3945025811,0.943098995 6\H,-3.6608924885,-0.6970521976,1.2052153572\H,-1.9538656016,-0.291732 9048,1.7994356114\H,-1.9108211078,-2.5926612266,1.5393163226\C,-1.7402 892205,-2.2635566358,0.5035991523\C,-0.4507683536,-2.0709841421,0.0428 976737\H,-2.5469527552,-2.5032636264,-0.2040391516\H,-0.231823355,-2.1 573655311,-1.031183742\H,0.4043814542,-2.2463949748,0.7124819417\\Vers ion=EM64L-G09RevB.01\State=1-A\HF=0.1116548\RMSD=8.898e-09\RMSF=6.285e -05\Dipole=0.0641063,-0.1842759,0.10245\PG=C01 [X(C6H10)]\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:29:04 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=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=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0000244634,-0.0000700899,0.0000065994 H,0,0.0000634151,-0.0000821214,1.1007251156 H,0,0.9979006007,-0.0000673769,-0.4601933727 C,0,-1.0913611056,0.4522287115,-0.7167026881 H,0,-0.952493597,0.8216813595,-1.7454053617 C,0,-2.3944059083,0.2575665104,-0.2507616174 H,0,-3.2327225483,0.4817043067,-0.9297640062 C,0,-2.637734632,-0.3945025811,0.9430989956 H,0,-3.6608924885,-0.6970521976,1.2052153572 H,0,-1.9538656016,-0.2917329048,1.7994356114 H,0,-1.9108211078,-2.5926612266,1.5393163226 C,0,-1.7402892205,-2.2635566358,0.5035991523 C,0,-0.4507683536,-2.0709841421,0.0428976737 H,0,-2.5469527552,-2.5032636264,-0.2040391516 H,0,-0.231823355,-2.1573655311,-1.031183742 H,0,0.4043814542,-2.2463949748,0.7124819417 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1198 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4023 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.391 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.3687 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.5769 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.7118 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.7116 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1007 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3908 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.1194 calculate D2E/DX2 analytically ! ! R19 R(8,14) 2.4023 calculate D2E/DX2 analytically ! ! R20 R(9,12) 2.5758 calculate D2E/DX2 analytically ! ! R21 R(10,12) 2.3692 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3828 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7562 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2458 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 115.4197 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 72.6629 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.0009 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 84.7142 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 88.351 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 89.7177 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 126.5582 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 45.6185 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.6347 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.1935 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.3931 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 122.9384 calculate D2E/DX2 analytically ! ! A15 A(6,4,13) 89.843 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.3998 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.1952 calculate D2E/DX2 analytically ! ! A18 A(4,6,12) 89.8475 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6301 calculate D2E/DX2 analytically ! ! A20 A(7,6,12) 122.9629 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 120.0015 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 121.2425 calculate D2E/DX2 analytically ! ! A23 A(6,8,11) 126.5661 calculate D2E/DX2 analytically ! ! A24 A(6,8,14) 89.7143 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7524 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 88.3074 calculate D2E/DX2 analytically ! ! A27 A(9,8,14) 84.6861 calculate D2E/DX2 analytically ! ! A28 A(10,8,11) 72.7178 calculate D2E/DX2 analytically ! ! A29 A(10,8,14) 115.4665 calculate D2E/DX2 analytically ! ! A30 A(11,8,14) 45.6135 calculate D2E/DX2 analytically ! ! A31 A(6,12,9) 47.9704 calculate D2E/DX2 analytically ! ! A32 A(6,12,10) 49.9542 calculate D2E/DX2 analytically ! ! A33 A(6,12,11) 120.1777 calculate D2E/DX2 analytically ! ! A34 A(6,12,13) 90.1599 calculate D2E/DX2 analytically ! ! A35 A(6,12,14) 81.1803 calculate D2E/DX2 analytically ! ! A36 A(8,12,13) 109.9468 calculate D2E/DX2 analytically ! ! A37 A(9,12,10) 43.7502 calculate D2E/DX2 analytically ! ! A38 A(9,12,11) 79.0414 calculate D2E/DX2 analytically ! ! A39 A(9,12,13) 134.5372 calculate D2E/DX2 analytically ! ! A40 A(9,12,14) 76.164 calculate D2E/DX2 analytically ! ! A41 A(10,12,11) 73.7427 calculate D2E/DX2 analytically ! ! A42 A(10,12,13) 98.6494 calculate D2E/DX2 analytically ! ! A43 A(10,12,14) 117.8613 calculate D2E/DX2 analytically ! ! A44 A(11,12,13) 119.9937 calculate D2E/DX2 analytically ! ! A45 A(11,12,14) 115.2774 calculate D2E/DX2 analytically ! ! A46 A(13,12,14) 120.0065 calculate D2E/DX2 analytically ! ! A47 A(1,13,12) 109.9435 calculate D2E/DX2 analytically ! ! A48 A(2,13,3) 43.7461 calculate D2E/DX2 analytically ! ! A49 A(2,13,4) 49.9533 calculate D2E/DX2 analytically ! ! A50 A(2,13,12) 98.6532 calculate D2E/DX2 analytically ! ! A51 A(2,13,15) 117.8406 calculate D2E/DX2 analytically ! ! A52 A(2,13,16) 73.7195 calculate D2E/DX2 analytically ! ! A53 A(3,13,4) 47.9608 calculate D2E/DX2 analytically ! ! A54 A(3,13,12) 134.5236 calculate D2E/DX2 analytically ! ! A55 A(3,13,15) 76.1423 calculate D2E/DX2 analytically ! ! A56 A(3,13,16) 79.0463 calculate D2E/DX2 analytically ! ! A57 A(4,13,12) 90.1496 calculate D2E/DX2 analytically ! ! A58 A(4,13,15) 81.1712 calculate D2E/DX2 analytically ! ! A59 A(4,13,16) 120.1615 calculate D2E/DX2 analytically ! ! A60 A(12,13,15) 120.0121 calculate D2E/DX2 analytically ! ! A61 A(12,13,16) 119.9913 calculate D2E/DX2 analytically ! ! A62 A(15,13,16) 115.2906 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.6759 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.5937 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.655 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 169.0754 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,5) -84.3845 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,6) 85.346 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) -113.4087 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) 56.3217 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) -169.8971 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) -0.0186 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,12) -41.7925 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -0.0427 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) 169.8358 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,12) 128.0619 calculate D2E/DX2 analytically ! ! D15 D(13,4,6,7) -128.1118 calculate D2E/DX2 analytically ! ! D16 D(13,4,6,8) 41.7667 calculate D2E/DX2 analytically ! ! D17 D(13,4,6,12) -0.0072 calculate D2E/DX2 analytically ! ! D18 D(5,4,13,2) 134.4178 calculate D2E/DX2 analytically ! ! D19 D(5,4,13,3) 75.2693 calculate D2E/DX2 analytically ! ! D20 D(5,4,13,12) -124.3759 calculate D2E/DX2 analytically ! ! D21 D(5,4,13,15) -3.993 calculate D2E/DX2 analytically ! ! D22 D(5,4,13,16) 110.1974 calculate D2E/DX2 analytically ! ! D23 D(6,4,13,2) -101.1922 calculate D2E/DX2 analytically ! ! D24 D(6,4,13,3) -160.3408 calculate D2E/DX2 analytically ! ! D25 D(6,4,13,12) 0.0141 calculate D2E/DX2 analytically ! ! D26 D(6,4,13,15) 120.397 calculate D2E/DX2 analytically ! ! D27 D(6,4,13,16) -125.4126 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) -169.0285 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) 34.6596 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,11) -56.3345 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,14) -85.3336 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 0.7274 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -155.5845 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 113.4214 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,14) 84.4223 calculate D2E/DX2 analytically ! ! D36 D(4,6,12,9) 160.3559 calculate D2E/DX2 analytically ! ! D37 D(4,6,12,10) 101.2065 calculate D2E/DX2 analytically ! ! D38 D(4,6,12,11) 125.4578 calculate D2E/DX2 analytically ! ! D39 D(4,6,12,13) 0.0141 calculate D2E/DX2 analytically ! ! D40 D(4,6,12,14) -120.3605 calculate D2E/DX2 analytically ! ! D41 D(7,6,12,9) -75.2313 calculate D2E/DX2 analytically ! ! D42 D(7,6,12,10) -134.3808 calculate D2E/DX2 analytically ! ! D43 D(7,6,12,11) -110.1294 calculate D2E/DX2 analytically ! ! D44 D(7,6,12,13) 124.4269 calculate D2E/DX2 analytically ! ! D45 D(7,6,12,14) 4.0523 calculate D2E/DX2 analytically ! ! D46 D(6,12,13,1) 23.2691 calculate D2E/DX2 analytically ! ! D47 D(6,12,13,2) 49.4191 calculate D2E/DX2 analytically ! ! D48 D(6,12,13,3) 20.4929 calculate D2E/DX2 analytically ! ! D49 D(6,12,13,4) -0.0073 calculate D2E/DX2 analytically ! ! D50 D(6,12,13,15) -79.8855 calculate D2E/DX2 analytically ! ! D51 D(6,12,13,16) 125.5576 calculate D2E/DX2 analytically ! ! D52 D(8,12,13,1) -0.02 calculate D2E/DX2 analytically ! ! D53 D(8,12,13,2) 26.13 calculate D2E/DX2 analytically ! ! D54 D(8,12,13,3) -2.7962 calculate D2E/DX2 analytically ! ! D55 D(8,12,13,4) -23.2964 calculate D2E/DX2 analytically ! ! D56 D(8,12,13,15) -103.1746 calculate D2E/DX2 analytically ! ! D57 D(8,12,13,16) 102.2685 calculate D2E/DX2 analytically ! ! D58 D(9,12,13,1) 2.747 calculate D2E/DX2 analytically ! ! D59 D(9,12,13,2) 28.897 calculate D2E/DX2 analytically ! ! D60 D(9,12,13,3) -0.0291 calculate D2E/DX2 analytically ! ! D61 D(9,12,13,4) -20.5293 calculate D2E/DX2 analytically ! ! D62 D(9,12,13,15) -100.4076 calculate D2E/DX2 analytically ! ! D63 D(9,12,13,16) 105.0356 calculate D2E/DX2 analytically ! ! D64 D(10,12,13,1) -26.1608 calculate D2E/DX2 analytically ! ! D65 D(10,12,13,2) -0.0108 calculate D2E/DX2 analytically ! ! D66 D(10,12,13,3) -28.9369 calculate D2E/DX2 analytically ! ! D67 D(10,12,13,4) -49.4371 calculate D2E/DX2 analytically ! ! D68 D(10,12,13,15) -129.3154 calculate D2E/DX2 analytically ! ! D69 D(10,12,13,16) 76.1278 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,1) -102.324 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,2) -76.174 calculate D2E/DX2 analytically ! ! D72 D(11,12,13,3) -105.1002 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,4) -125.6004 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,15) 154.5214 calculate D2E/DX2 analytically ! ! D75 D(11,12,13,16) -0.0355 calculate D2E/DX2 analytically ! ! D76 D(14,12,13,1) 103.1645 calculate D2E/DX2 analytically ! ! D77 D(14,12,13,2) 129.3144 calculate D2E/DX2 analytically ! ! D78 D(14,12,13,3) 100.3883 calculate D2E/DX2 analytically ! ! D79 D(14,12,13,4) 79.8881 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,15) 0.0099 calculate D2E/DX2 analytically ! ! D81 D(14,12,13,16) -154.547 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 0.000024 -0.000070 0.000007 2 1 0 0.000063 -0.000082 1.100725 3 1 0 0.997901 -0.000067 -0.460193 4 6 0 -1.091361 0.452229 -0.716703 5 1 0 -0.952494 0.821681 -1.745405 6 6 0 -2.394406 0.257567 -0.250762 7 1 0 -3.232723 0.481704 -0.929764 8 6 0 -2.637735 -0.394503 0.943099 9 1 0 -3.660892 -0.697052 1.205215 10 1 0 -1.953866 -0.291733 1.799436 11 1 0 -1.910821 -2.592661 1.539316 12 6 0 -1.740289 -2.263557 0.503599 13 6 0 -0.450768 -2.070984 0.042898 14 1 0 -2.546953 -2.503264 -0.204039 15 1 0 -0.231823 -2.157366 -1.031184 16 1 0 0.404381 -2.246395 0.712482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100719 0.000000 3 H 1.098882 1.852605 0.000000 4 C 1.381799 2.167680 2.152994 0.000000 5 H 2.151518 3.111771 2.476101 1.101821 0.000000 6 C 2.421272 2.761591 3.408516 1.397469 2.152045 7 H 3.398122 3.847845 4.283780 2.152137 2.445465 8 C 2.828917 2.671777 3.916970 2.421398 3.398117 9 H 3.916711 3.728174 4.996371 3.408388 4.283473 10 H 2.672209 2.095494 3.728795 2.761946 3.848160 11 H 3.569641 3.250432 4.379526 3.877176 4.833790 12 C 2.899253 2.916968 3.681027 3.047250 3.898376 13 C 2.119844 2.368730 2.576905 2.711818 3.437626 14 H 3.576969 3.802055 4.347136 3.334142 3.996670 15 H 2.402297 3.041822 2.547977 2.765445 3.147094 16 H 2.391046 2.315195 2.602579 3.400351 4.158775 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381921 2.151596 0.000000 9 H 2.152941 2.476072 1.098678 0.000000 10 H 2.167744 3.111625 1.100705 1.852383 0.000000 11 H 3.400299 4.158786 2.390770 2.601482 2.315985 12 C 2.711640 3.437782 2.119418 2.575834 2.369155 13 C 3.047312 3.898918 2.898926 3.680159 2.917270 14 H 2.765436 3.147537 2.402299 2.547403 3.042455 15 H 3.334324 3.997546 3.576854 4.346552 3.802423 16 H 3.876967 4.834048 3.568916 4.378322 3.250154 11 12 13 14 15 11 H 0.000000 12 C 1.100046 0.000000 13 C 2.154802 1.382821 0.000000 14 H 1.857941 1.099508 2.154491 0.000000 15 H 3.100965 2.154601 1.099568 2.482667 0.000000 16 H 2.482684 2.154887 1.100179 3.101027 1.858239 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 0.385518 -1.414120 0.512117 2 1 0 0.090521 -1.047583 1.507210 3 1 0 0.275049 -2.498111 0.369641 4 6 0 1.255966 -0.697429 -0.286660 5 1 0 1.844360 -1.220653 -1.057398 6 6 0 1.254486 0.700039 -0.286497 7 1 0 1.842320 1.224812 -1.056642 8 6 0 0.382202 1.414796 0.512220 9 1 0 0.268948 2.498256 0.369462 10 1 0 0.088527 1.047910 1.507559 11 1 0 -2.002067 1.239457 0.529544 12 6 0 -1.456916 0.689946 -0.252089 13 6 0 -1.455625 -0.692874 -0.251908 14 1 0 -1.302288 1.239829 -1.191576 15 1 0 -1.299809 -1.242837 -1.191222 16 1 0 -1.999343 -1.243225 0.530319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762042 3.8575945 2.4535879 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 142.1962818784 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=883444. SCF Done: E(RAM1) = 0.111654775595 A.U. after 2 cycles Convg = 0.8498D-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=3.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.64D-04 Max=8.25D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.96D-08 Max=2.54D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.82D-09 Max=6.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 -- -1.36472 -1.17088 -1.10556 -0.89141 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58401 -0.53130 -0.51042 Alpha occ. eigenvalues -- -0.49736 -0.46891 -0.45568 -0.43860 -0.42477 Alpha occ. eigenvalues -- -0.32503 -0.32390 Alpha virt. eigenvalues -- 0.02311 0.03379 0.10683 0.15322 0.15514 Alpha virt. eigenvalues -- 0.16106 0.16360 0.16857 0.16980 0.18789 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20525 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169231 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890050 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897586 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165034 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878552 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165143 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 0.878552 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169120 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897612 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890065 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895379 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212150 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.212173 0.000000 0.000000 0.000000 14 H 0.000000 0.892012 0.000000 0.000000 15 H 0.000000 0.000000 0.891970 0.000000 16 H 0.000000 0.000000 0.000000 0.895371 Mulliken atomic charges: 1 1 C -0.169231 2 H 0.109950 3 H 0.102414 4 C -0.165034 5 H 0.121448 6 C -0.165143 7 H 0.121448 8 C -0.169120 9 H 0.102388 10 H 0.109935 11 H 0.104621 12 C -0.212150 13 C -0.212173 14 H 0.107988 15 H 0.108030 16 H 0.104629 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043134 4 C -0.043587 6 C -0.043695 8 C 0.043204 12 C 0.000459 13 C 0.000486 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.033116 2 H 0.044958 3 H 0.067414 4 C -0.168791 5 H 0.101505 6 C -0.169042 7 H 0.101528 8 C -0.032906 9 H 0.067398 10 H 0.044953 11 H 0.064678 12 C -0.129154 13 C -0.129070 14 H 0.052461 15 H 0.052495 16 H 0.064652 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079256 2 H 0.000000 3 H 0.000000 4 C -0.067287 5 H 0.000000 6 C -0.067514 7 H 0.000000 8 C 0.079445 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.012015 13 C -0.011923 14 H 0.000000 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= -0.5457 Y= -0.0005 Z= 0.1265 Tot= 0.5601 N-N= 1.421962818784D+02 E-N=-2.403596076970D+02 KE=-2.140099474727D+01 Exact polarizability: 66.747 -0.008 74.366 -8.404 -0.010 41.019 Approx polarizability: 55.331 -0.005 63.280 -7.312 -0.009 28.359 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 --- -955.4196 -7.7341 -6.0967 -4.9662 -0.0032 0.0084 Low frequencies --- 0.0254 146.4521 246.8600 ****** 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 -- -955.4196 146.4515 246.8599 Red. masses -- 6.2239 1.9517 4.8542 Frc consts -- 3.3474 0.0247 0.1743 IR Inten -- 5.6145 0.2679 0.3405 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 -0.11 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 -0.08 0.11 0.22 -0.03 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 0.10 0.12 -0.02 -0.07 -0.14 -0.02 11 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 12 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 13 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 14 1 0.22 0.06 0.09 -0.22 0.23 0.29 -0.20 0.27 0.02 15 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 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 -- 272.1860 389.2442 421.8365 Red. masses -- 2.8212 2.8238 2.0636 Frc consts -- 0.1231 0.2521 0.2164 IR Inten -- 0.4652 0.0432 2.4930 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 0.01 0.47 -0.02 -0.28 -0.02 -0.12 3 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 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 -0.01 -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 0.02 -0.47 -0.02 0.28 -0.02 0.12 11 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 13 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 14 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 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 -0.02 7 8 9 A A A Frequencies -- 506.1156 629.3880 684.6213 Red. masses -- 3.5550 2.0814 1.0989 Frc consts -- 0.5365 0.4858 0.3035 IR Inten -- 0.8561 0.5457 1.2929 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 2 1 0.02 0.18 -0.02 -0.08 -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 0.06 -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 0.07 0.25 0.24 0.03 -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 -0.05 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 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 12 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 13 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 14 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 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 -- 729.0133 816.3397 875.8489 Red. masses -- 1.1436 1.2525 1.0230 Frc consts -- 0.3581 0.4918 0.4623 IR Inten -- 20.2398 0.3649 0.3660 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 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 12 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 13 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 14 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 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 -- 915.9553 923.0704 938.1165 Red. masses -- 1.2145 1.1526 1.0716 Frc consts -- 0.6003 0.5786 0.5557 IR Inten -- 2.2036 29.3158 0.9468 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 2 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.05 0.00 -0.02 3 1 0.32 -0.05 0.02 0.37 -0.05 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 0.07 -0.02 0.06 -0.38 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 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 8 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 9 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 10 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.03 11 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 12 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 13 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 14 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.2852 992.2748 1046.0906 Red. masses -- 1.4588 1.2847 1.0833 Frc consts -- 0.8327 0.7453 0.6984 IR Inten -- 4.6328 2.4979 1.3557 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 -0.26 -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 0.03 0.01 0.00 0.00 7 1 -0.48 -0.05 -0.42 -0.02 -0.13 -0.13 0.05 -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 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 13 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 19 20 21 A A A Frequencies -- 1088.3357 1100.2559 1100.8020 Red. masses -- 1.5739 1.2113 1.3562 Frc consts -- 1.0984 0.8640 0.9683 IR Inten -- 0.1030 34.2852 1.1413 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.05 -0.01 0.04 -0.06 0.06 -0.03 2 1 -0.37 -0.22 0.02 -0.29 0.02 -0.08 0.30 -0.19 0.16 3 1 0.21 0.11 -0.36 -0.20 0.04 -0.13 0.43 -0.01 0.01 4 6 0.01 -0.06 -0.08 0.00 -0.02 -0.03 0.02 -0.03 -0.01 5 1 0.01 -0.21 0.02 0.01 -0.07 0.01 0.00 -0.13 0.04 6 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 7 1 -0.01 -0.21 -0.02 0.01 0.02 0.00 0.00 -0.15 -0.04 8 6 -0.04 0.09 -0.05 0.07 0.03 0.05 0.04 0.06 0.01 9 1 -0.20 0.11 0.36 -0.32 -0.04 -0.12 -0.33 0.01 0.04 10 1 0.37 -0.22 -0.02 -0.37 -0.08 -0.13 -0.17 -0.17 -0.12 11 1 0.12 0.04 0.06 -0.35 -0.11 -0.17 -0.21 -0.08 -0.10 12 6 -0.04 -0.01 -0.01 0.06 0.01 0.03 0.07 0.01 0.02 13 6 0.04 -0.01 0.01 0.03 0.00 0.02 -0.08 0.02 -0.03 14 1 0.20 0.02 0.04 -0.40 -0.11 -0.12 -0.23 -0.02 -0.05 15 1 -0.20 0.01 -0.04 -0.30 0.10 -0.10 0.36 -0.06 0.09 16 1 -0.12 0.04 -0.06 -0.26 0.07 -0.13 0.33 -0.11 0.16 22 23 24 A A A Frequencies -- 1170.4508 1208.2622 1268.0103 Red. masses -- 1.4785 1.1969 1.1692 Frc consts -- 1.1933 1.0295 1.1076 IR Inten -- 0.0809 0.2396 0.4083 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 -0.18 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 0.26 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 1 0.12 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 12 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -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 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6715 1370.7223 1392.9182 Red. masses -- 1.1964 1.2474 1.1026 Frc consts -- 1.2917 1.3809 1.2605 IR Inten -- 0.0227 0.4061 0.7319 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 0.03 -0.40 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 0.03 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 -0.04 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 0.02 0.40 10 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 11 1 0.08 0.39 -0.16 -0.02 0.26 -0.17 0.02 0.17 -0.12 12 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 13 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 14 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 15 1 -0.07 -0.38 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.10 16 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.4419 1483.9107 1540.7600 Red. masses -- 1.1157 1.8400 3.8037 Frc consts -- 1.2800 2.3872 5.3201 IR Inten -- 0.2939 0.9747 3.6768 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 0.08 0.18 -0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 3 1 0.10 0.01 -0.17 0.21 -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 -0.02 0.09 0.07 -0.13 -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 0.02 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 0.04 0.01 9 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 10 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 11 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 12 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 13 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 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 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.6562 1720.5404 3145.3620 Red. masses -- 6.6543 8.8704 1.0977 Frc consts -- 11.1931 15.4711 6.3986 IR Inten -- 3.8917 0.0607 0.0093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 2 1 -0.06 0.21 0.09 -0.12 0.18 0.00 0.06 -0.06 -0.18 3 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.10 -0.01 4 6 0.23 0.20 -0.22 0.13 0.43 -0.12 0.00 0.00 -0.01 5 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 -0.05 0.05 0.07 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.05 -0.07 8 6 0.20 -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 0.10 0.03 0.01 -0.08 0.01 10 1 0.06 0.21 -0.09 -0.12 -0.17 -0.01 -0.05 -0.06 0.16 11 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 0.24 -0.25 -0.34 12 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 13 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 14 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.23 -0.37 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.35 34 35 36 A A A Frequencies -- 3149.6184 3151.0906 3174.7892 Red. masses -- 1.0936 1.0912 1.0861 Frc consts -- 6.3921 6.3839 6.4498 IR Inten -- 3.0299 0.8794 11.8753 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.05 0.01 -0.03 -0.03 -0.01 0.02 0.02 2 1 -0.17 0.19 0.56 -0.12 0.14 0.40 0.08 -0.08 -0.25 3 1 0.04 0.33 0.02 0.03 0.25 0.02 -0.03 -0.22 -0.02 4 6 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 0.02 0.03 5 1 0.15 -0.14 -0.20 0.17 -0.15 -0.22 0.31 -0.27 -0.41 6 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.03 0.02 -0.03 7 1 0.12 0.11 -0.16 -0.20 -0.18 0.26 -0.33 -0.29 0.42 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.01 0.02 -0.02 9 1 0.04 -0.27 0.02 -0.04 0.29 -0.02 0.03 -0.20 0.02 10 1 -0.15 -0.17 0.48 0.15 0.17 -0.50 -0.08 -0.09 0.26 11 1 0.04 -0.04 -0.05 0.08 -0.08 -0.11 0.05 -0.05 -0.07 12 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.01 14 1 0.01 0.03 -0.04 0.02 0.08 -0.12 0.01 0.03 -0.04 15 1 0.00 0.00 0.00 -0.02 0.08 0.13 0.01 -0.06 -0.09 16 1 0.01 0.01 -0.02 -0.09 -0.09 0.12 0.06 0.06 -0.08 37 38 39 A A A Frequencies -- 3174.9506 3183.5981 3187.9136 Red. masses -- 1.1077 1.0860 1.0505 Frc consts -- 6.5789 6.4852 6.2903 IR Inten -- 7.6632 42.2102 18.5200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.01 0.01 0.04 -0.07 0.07 0.22 0.02 -0.03 -0.07 3 1 0.00 -0.01 0.00 0.01 0.09 0.00 0.01 0.08 0.01 4 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 -0.10 0.09 0.13 -0.35 0.31 0.45 0.04 -0.03 -0.05 6 6 0.00 0.00 0.00 0.03 0.02 -0.04 0.00 0.00 0.00 7 1 0.03 0.02 -0.04 -0.35 -0.31 0.45 0.04 0.03 -0.05 8 6 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 -0.01 0.09 -0.01 0.01 -0.09 0.00 0.01 -0.07 0.01 10 1 0.02 0.02 -0.07 -0.07 -0.08 0.22 0.02 0.02 -0.06 11 1 0.28 -0.30 -0.39 -0.04 0.04 0.06 -0.19 0.18 0.28 12 6 -0.03 0.01 0.06 0.00 -0.01 0.00 0.01 -0.04 0.02 13 6 -0.03 -0.01 0.06 0.00 0.01 0.00 0.01 0.04 0.02 14 1 0.05 0.22 -0.34 0.01 0.02 -0.03 0.08 0.27 -0.48 15 1 0.05 -0.21 -0.31 0.01 -0.02 -0.03 0.09 -0.29 -0.51 16 1 0.27 0.29 -0.39 -0.04 -0.04 0.06 -0.20 -0.19 0.30 40 41 42 A A A Frequencies -- 3196.4813 3198.4165 3199.4157 Red. masses -- 1.0521 1.0537 1.0515 Frc consts -- 6.3335 6.3509 6.3419 IR Inten -- 3.3040 8.8611 35.3776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.00 -0.01 0.01 2 1 0.09 -0.13 -0.32 0.09 -0.13 -0.30 0.03 -0.03 -0.08 3 1 0.06 0.59 0.08 0.06 0.60 0.09 0.01 0.11 0.02 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 -0.01 0.01 0.02 0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.02 0.02 -0.03 -0.02 0.03 -0.01 -0.01 0.01 8 6 0.01 -0.02 -0.01 -0.01 0.03 0.01 0.02 -0.04 -0.02 9 1 -0.04 0.35 -0.05 0.05 -0.48 0.07 -0.06 0.61 -0.09 10 1 -0.06 -0.08 0.20 0.06 0.09 -0.22 -0.09 -0.13 0.32 11 1 0.15 -0.14 -0.22 -0.07 0.07 0.11 -0.18 0.18 0.27 12 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 13 6 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 14 1 -0.05 -0.16 0.29 0.03 0.09 -0.16 0.06 0.18 -0.33 15 1 0.04 -0.14 -0.24 -0.04 0.14 0.24 -0.05 0.15 0.27 16 1 -0.11 -0.11 0.17 0.14 0.13 -0.20 0.14 0.14 -0.21 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 412.39877 467.84109 735.55189 X 0.99964 -0.00046 -0.02692 Y 0.00045 1.00000 -0.00003 Z 0.02692 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18514 0.11775 Rotational constants (GHZ): 4.37620 3.85759 2.45359 1 imaginary frequencies ignored. Zero-point vibrational energy 371817.7 (Joules/Mol) 88.86657 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 210.71 355.18 391.61 560.03 606.93 (Kelvin) 728.19 905.55 985.02 1048.89 1174.53 1260.15 1317.85 1328.09 1349.74 1416.17 1427.66 1505.09 1565.87 1583.02 1583.81 1684.02 1738.42 1824.38 1947.63 1972.16 2004.10 2007.73 2135.01 2216.81 2431.04 2475.47 4525.47 4531.59 4533.71 4567.81 4568.04 4580.48 4586.69 4599.02 4601.80 4603.24 Zero-point correction= 0.141618 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112353 Sum of electronic and zero-point Energies= 0.253273 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.895 76.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.454 Vibrational 90.967 17.933 11.004 Vibration 1 0.617 1.907 2.718 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.725 1.582 Vibration 4 0.757 1.493 1.003 Vibration 5 0.784 1.423 0.886 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.209516D-51 -51.678783 -118.994795 Total V=0 0.288928D+14 13.460789 30.994612 Vib (Bot) 0.531568D-64 -64.274441 -147.997370 Vib (Bot) 1 0.138595D+01 0.141747 0.326385 Vib (Bot) 2 0.791787D+00 -0.101391 -0.233462 Vib (Bot) 3 0.709241D+00 -0.149206 -0.343560 Vib (Bot) 4 0.461479D+00 -0.335848 -0.773318 Vib (Bot) 5 0.415665D+00 -0.381257 -0.877876 Vib (Bot) 6 0.322968D+00 -0.490841 -1.130203 Vib (V=0) 0.733045D+01 0.865131 1.992037 Vib (V=0) 1 0.197338D+01 0.295211 0.679749 Vib (V=0) 2 0.143644D+01 0.157289 0.362171 Vib (V=0) 3 0.136777D+01 0.136013 0.313181 Vib (V=0) 4 0.118041D+01 0.072034 0.165865 Vib (V=0) 5 0.115021D+01 0.060778 0.139947 Vib (V=0) 6 0.109524D+01 0.039508 0.090972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134853D+06 5.129861 11.811941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026042 0.000065768 -0.000025218 2 1 0.000007190 -0.000003031 0.000024058 3 1 0.000000535 0.000004216 0.000011846 4 6 0.000086951 -0.000018607 0.000011547 5 1 -0.000012321 0.000016012 -0.000021478 6 6 -0.000109495 -0.000059686 0.000141445 7 1 0.000013117 -0.000021893 -0.000029355 8 6 0.000114087 0.000147019 -0.000162483 9 1 -0.000138456 -0.000001376 0.000045915 10 1 0.000042413 -0.000031820 0.000016588 11 1 -0.000020651 -0.000018970 0.000118870 12 6 0.000119401 -0.000029012 -0.000067173 13 6 -0.000043428 -0.000053303 0.000028053 14 1 -0.000077063 -0.000001667 -0.000058938 15 1 0.000018343 0.000006352 -0.000036107 16 1 0.000025417 -0.000000005 0.000002429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162483 RMS 0.000062850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100653 RMS 0.000018143 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 --- -0.04349 0.00069 0.00516 0.00641 0.00648 Eigenvalues --- 0.00711 0.00931 0.01155 0.01214 0.01283 Eigenvalues --- 0.01379 0.01529 0.01560 0.01945 0.02058 Eigenvalues --- 0.02174 0.02211 0.02518 0.02986 0.03752 Eigenvalues --- 0.04011 0.04581 0.04680 0.05094 0.06790 Eigenvalues --- 0.06949 0.08289 0.09810 0.24000 0.24270 Eigenvalues --- 0.27991 0.28064 0.28163 0.28889 0.29753 Eigenvalues --- 0.30089 0.35057 0.35844 0.36911 0.47950 Eigenvalues --- 0.48040 0.68964 Eigenvectors required to have negative eigenvalues: R18 R4 R8 R20 D29 1 0.33978 0.33959 0.20145 0.20144 -0.17523 D2 R17 R6 R19 R5 1 0.17515 0.16111 0.16101 0.15437 0.15419 Angle between quadratic step and forces= 77.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028750 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08006 0.00002 0.00000 0.00009 0.00009 2.08015 R2 2.07659 -0.00001 0.00000 0.00001 0.00001 2.07659 R3 2.61122 -0.00002 0.00000 0.00012 0.00012 2.61134 R4 4.00592 0.00001 0.00000 -0.00109 -0.00109 4.00483 R5 4.53968 0.00002 0.00000 -0.00028 -0.00028 4.53940 R6 4.51842 0.00001 0.00000 -0.00039 -0.00039 4.51803 R7 4.47625 0.00001 0.00000 0.00003 0.00003 4.47628 R8 4.86964 0.00001 0.00000 -0.00074 -0.00074 4.86891 R9 2.08214 0.00002 0.00000 0.00004 0.00004 2.08218 R10 2.64083 0.00005 0.00000 0.00002 0.00002 2.64085 R11 5.12459 0.00000 0.00000 -0.00093 -0.00093 5.12366 R12 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R13 2.61145 -0.00010 0.00000 -0.00011 -0.00011 2.61134 R14 5.12426 -0.00002 0.00000 -0.00060 -0.00060 5.12366 R15 2.07620 0.00010 0.00000 0.00039 0.00039 2.07659 R16 2.08003 0.00003 0.00000 0.00012 0.00012 2.08015 R17 4.51790 0.00004 0.00000 0.00013 0.00013 4.51803 R18 4.00512 0.00000 0.00000 -0.00029 -0.00029 4.00483 R19 4.53969 0.00002 0.00000 -0.00029 -0.00029 4.53940 R20 4.86762 0.00005 0.00000 0.00129 0.00129 4.86891 R21 4.47705 -0.00001 0.00000 -0.00077 -0.00077 4.47628 R22 2.07879 0.00009 0.00000 0.00032 0.00032 2.07911 R23 2.61315 0.00001 0.00000 0.00018 0.00018 2.61333 R24 2.07777 0.00007 0.00000 0.00024 0.00024 2.07801 R25 2.07788 0.00003 0.00000 0.00013 0.00013 2.07801 R26 2.07904 0.00001 0.00000 0.00007 0.00007 2.07911 A1 2.00287 -0.00001 0.00000 -0.00023 -0.00023 2.00265 A2 2.11614 0.00001 0.00000 0.00001 0.00001 2.11615 A3 2.01445 0.00000 0.00000 0.00061 0.00061 2.01506 A4 1.26821 -0.00001 0.00000 0.00065 0.00065 1.26885 A5 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A6 1.47854 0.00000 0.00000 0.00026 0.00026 1.47880 A7 1.54202 -0.00001 0.00000 -0.00015 -0.00015 1.54186 A8 1.56587 0.00000 0.00000 -0.00024 -0.00024 1.56563 A9 2.20886 0.00000 0.00000 0.00007 0.00007 2.20893 A10 0.79619 0.00000 0.00000 0.00005 0.00005 0.79624 A11 2.08802 0.00000 0.00000 0.00018 0.00018 2.08820 A12 2.11523 0.00000 0.00000 -0.00016 -0.00016 2.11507 A13 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A14 2.14568 0.00001 0.00000 0.00008 0.00008 2.14576 A15 1.56806 0.00000 0.00000 0.00005 0.00005 1.56811 A16 2.06647 0.00000 0.00000 -0.00012 -0.00012 2.06635 A17 2.11525 -0.00001 0.00000 -0.00019 -0.00019 2.11507 A18 1.56813 0.00000 0.00000 -0.00002 -0.00002 1.56811 A19 2.08794 0.00001 0.00000 0.00026 0.00026 2.08820 A20 2.14611 0.00000 0.00000 -0.00035 -0.00035 2.14576 A21 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09438 A22 2.11608 0.00001 0.00000 0.00007 0.00007 2.11615 A23 2.20900 0.00003 0.00000 -0.00007 -0.00007 2.20893 A24 1.56581 0.00000 0.00000 -0.00018 -0.00018 1.56563 A25 2.00281 -0.00001 0.00000 -0.00016 -0.00016 2.00265 A26 1.54126 -0.00002 0.00000 0.00061 0.00061 1.54186 A27 1.47805 -0.00001 0.00000 0.00075 0.00075 1.47880 A28 1.26916 -0.00002 0.00000 -0.00031 -0.00031 1.26886 A29 2.01527 0.00000 0.00000 -0.00021 -0.00021 2.01506 A30 0.79611 0.00003 0.00000 0.00014 0.00014 0.79624 A31 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A32 0.87187 -0.00001 0.00000 0.00014 0.00014 0.87201 A33 2.09750 -0.00002 0.00000 0.00019 0.00019 2.09768 A34 1.57359 0.00001 0.00000 -0.00010 -0.00010 1.57348 A35 1.41686 -0.00001 0.00000 -0.00011 -0.00011 1.41675 A36 1.91893 -0.00001 0.00000 -0.00009 -0.00009 1.91884 A37 0.76359 0.00002 0.00000 -0.00003 -0.00003 0.76355 A38 1.37953 -0.00001 0.00000 0.00009 0.00009 1.37962 A39 2.34812 0.00001 0.00000 -0.00019 -0.00019 2.34793 A40 1.32931 -0.00001 0.00000 0.00006 0.00006 1.32938 A41 1.28705 0.00000 0.00000 0.00006 0.00006 1.28712 A42 1.72176 -0.00001 0.00000 -0.00015 -0.00015 1.72161 A43 2.05707 0.00000 0.00000 0.00004 0.00004 2.05711 A44 2.09428 0.00000 0.00000 -0.00005 -0.00005 2.09424 A45 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A46 2.09451 0.00001 0.00000 0.00004 0.00004 2.09455 A47 1.91888 -0.00001 0.00000 -0.00003 -0.00003 1.91884 A48 0.76351 0.00000 0.00000 0.00004 0.00004 0.76355 A49 0.87185 0.00000 0.00000 0.00016 0.00016 0.87201 A50 1.72182 0.00000 0.00000 -0.00022 -0.00022 1.72161 A51 2.05671 0.00000 0.00000 0.00040 0.00040 2.05711 A52 1.28665 0.00000 0.00000 0.00047 0.00047 1.28711 A53 0.83707 0.00000 0.00000 0.00017 0.00017 0.83724 A54 2.34788 -0.00001 0.00000 0.00005 0.00005 2.34793 A55 1.32893 0.00000 0.00000 0.00044 0.00044 1.32938 A56 1.37962 -0.00001 0.00000 0.00000 0.00001 1.37962 A57 1.57341 0.00000 0.00000 0.00007 0.00007 1.57348 A58 1.41670 0.00000 0.00000 0.00005 0.00005 1.41675 A59 2.09721 -0.00001 0.00000 0.00047 0.00047 2.09768 A60 2.09461 0.00000 0.00000 -0.00005 -0.00005 2.09455 A61 2.09424 0.00001 0.00000 0.00000 0.00000 2.09424 A62 2.01220 -0.00001 0.00000 -0.00021 -0.00021 2.01199 D1 2.71706 0.00000 0.00000 -0.00054 -0.00054 2.71651 D2 -0.60377 0.00001 0.00000 -0.00042 -0.00042 -0.60419 D3 -0.01143 0.00000 0.00000 0.00020 0.00020 -0.01123 D4 2.95092 0.00000 0.00000 0.00033 0.00033 2.95125 D5 -1.47279 0.00000 0.00000 0.00003 0.00003 -1.47275 D6 1.48957 0.00001 0.00000 0.00016 0.00016 1.48973 D7 -1.97936 0.00000 0.00000 0.00041 0.00041 -1.97895 D8 0.98300 0.00001 0.00000 0.00054 0.00054 0.98353 D9 -2.96526 0.00000 0.00000 0.00060 0.00060 -2.96467 D10 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D11 -0.72942 -0.00001 0.00000 0.00011 0.00011 -0.72931 D12 -0.00075 0.00000 0.00000 0.00074 0.00074 0.00000 D13 2.96419 0.00001 0.00000 0.00047 0.00047 2.96467 D14 2.23510 0.00000 0.00000 0.00026 0.00026 2.23536 D15 -2.23597 0.00000 0.00000 0.00062 0.00062 -2.23536 D16 0.72897 0.00000 0.00000 0.00034 0.00034 0.72931 D17 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D18 2.34603 0.00001 0.00000 0.00006 0.00006 2.34609 D19 1.31370 0.00001 0.00000 0.00016 0.00016 1.31386 D20 -2.17077 0.00000 0.00000 -0.00032 -0.00032 -2.17109 D21 -0.06969 0.00001 0.00000 -0.00039 -0.00039 -0.07008 D22 1.92331 0.00000 0.00000 -0.00056 -0.00056 1.92275 D23 -1.76614 0.00000 0.00000 0.00013 0.00013 -1.76601 D24 -2.79847 0.00001 0.00000 0.00024 0.00024 -2.79824 D25 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D26 2.10132 0.00001 0.00000 -0.00032 -0.00032 2.10101 D27 -2.18886 -0.00001 0.00000 -0.00049 -0.00049 -2.18935 D28 -2.95010 -0.00001 0.00000 -0.00115 -0.00115 -2.95126 D29 0.60492 -0.00001 0.00000 -0.00073 -0.00073 0.60419 D30 -0.98322 -0.00001 0.00000 -0.00031 -0.00031 -0.98354 D31 -1.48935 -0.00002 0.00000 -0.00038 -0.00038 -1.48973 D32 0.01269 -0.00001 0.00000 -0.00147 -0.00147 0.01123 D33 -2.71546 -0.00001 0.00000 -0.00105 -0.00105 -2.71651 D34 1.97958 -0.00001 0.00000 -0.00063 -0.00063 1.97895 D35 1.47345 -0.00002 0.00000 -0.00070 -0.00070 1.47275 D36 2.79874 0.00001 0.00000 -0.00050 -0.00050 2.79824 D37 1.76639 -0.00002 0.00000 -0.00038 -0.00038 1.76601 D38 2.18965 0.00001 0.00000 -0.00030 -0.00030 2.18935 D39 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D40 -2.10069 0.00000 0.00000 -0.00032 -0.00032 -2.10101 D41 -1.31303 0.00001 0.00000 -0.00083 -0.00083 -1.31386 D42 -2.34539 -0.00003 0.00000 -0.00070 -0.00070 -2.34609 D43 -1.92212 0.00000 0.00000 -0.00062 -0.00062 -1.92274 D44 2.17166 0.00000 0.00000 -0.00057 -0.00057 2.17109 D45 0.07073 0.00000 0.00000 -0.00064 -0.00064 0.07008 D46 0.40612 -0.00001 0.00000 0.00040 0.00040 0.40653 D47 0.86253 0.00000 0.00000 0.00033 0.00033 0.86286 D48 0.35767 0.00000 0.00000 0.00071 0.00071 0.35838 D49 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D50 -1.39427 0.00000 0.00000 0.00002 0.00002 -1.39424 D51 2.19139 -0.00001 0.00000 0.00075 0.00075 2.19215 D52 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D53 0.45605 0.00001 0.00000 0.00028 0.00028 0.45633 D54 -0.04880 0.00001 0.00000 0.00065 0.00065 -0.04815 D55 -0.40660 0.00001 0.00000 0.00007 0.00007 -0.40653 D56 -1.80074 0.00001 0.00000 -0.00003 -0.00003 -1.80077 D57 1.78492 0.00000 0.00000 0.00070 0.00070 1.78562 D58 0.04794 0.00000 0.00000 0.00020 0.00020 0.04815 D59 0.50435 0.00000 0.00000 0.00013 0.00013 0.50448 D60 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D61 -0.35830 0.00000 0.00000 -0.00007 -0.00007 -0.35838 D62 -1.75244 0.00000 0.00000 -0.00018 -0.00018 -1.75262 D63 1.83322 0.00000 0.00000 0.00055 0.00055 1.83377 D64 -0.45659 0.00000 0.00000 0.00026 0.00026 -0.45633 D65 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D66 -0.50504 0.00000 0.00000 0.00056 0.00056 -0.50448 D67 -0.86284 0.00000 0.00000 -0.00002 -0.00002 -0.86286 D68 -2.25698 0.00000 0.00000 -0.00013 -0.00013 -2.25710 D69 1.32868 0.00000 0.00000 0.00061 0.00061 1.32929 D70 -1.78589 0.00001 0.00000 0.00027 0.00027 -1.78562 D71 -1.32949 0.00001 0.00000 0.00020 0.00020 -1.32929 D72 -1.83434 0.00001 0.00000 0.00057 0.00057 -1.83377 D73 -2.19214 0.00001 0.00000 -0.00001 -0.00001 -2.19215 D74 2.69691 0.00001 0.00000 -0.00011 -0.00011 2.69679 D75 -0.00062 0.00001 0.00000 0.00062 0.00062 0.00000 D76 1.80056 -0.00001 0.00000 0.00021 0.00021 1.80077 D77 2.25696 0.00000 0.00000 0.00014 0.00014 2.25710 D78 1.75211 -0.00001 0.00000 0.00052 0.00052 1.75262 D79 1.39431 0.00000 0.00000 -0.00007 -0.00007 1.39424 D80 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D81 -2.69735 -0.00001 0.00000 0.00056 0.00056 -2.69679 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-1.306593D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1198 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4023 -DE/DX = 0.0 ! ! R6 R(1,16) 2.391 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3687 -DE/DX = 0.0 ! ! R8 R(3,13) 2.5769 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3975 -DE/DX = 0.0001 ! ! R11 R(4,13) 2.7118 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3819 -DE/DX = -0.0001 ! ! R14 R(6,12) 2.7116 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0987 -DE/DX = 0.0001 ! ! R16 R(8,10) 1.1007 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3908 -DE/DX = 0.0 ! ! R18 R(8,12) 2.1194 -DE/DX = 0.0 ! ! R19 R(8,14) 2.4023 -DE/DX = 0.0 ! ! R20 R(9,12) 2.5758 -DE/DX = 0.0001 ! ! R21 R(10,12) 2.3692 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1 -DE/DX = 0.0001 ! ! R23 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0995 -DE/DX = 0.0001 ! ! R25 R(13,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(13,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7562 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2458 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.4197 -DE/DX = 0.0 ! ! A4 A(2,1,16) 72.6629 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.0009 -DE/DX = 0.0 ! ! A6 A(3,1,15) 84.7142 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.351 -DE/DX = 0.0 ! ! A8 A(4,1,15) 89.7177 -DE/DX = 0.0 ! ! A9 A(4,1,16) 126.5582 -DE/DX = 0.0 ! ! A10 A(15,1,16) 45.6185 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6347 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1935 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.3931 -DE/DX = 0.0 ! ! A14 A(5,4,13) 122.9384 -DE/DX = 0.0 ! ! A15 A(6,4,13) 89.843 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.3998 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1952 -DE/DX = 0.0 ! ! A18 A(4,6,12) 89.8475 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6301 -DE/DX = 0.0 ! ! A20 A(7,6,12) 122.9629 -DE/DX = 0.0 ! ! A21 A(6,8,9) 120.0015 -DE/DX = 0.0 ! ! A22 A(6,8,10) 121.2425 -DE/DX = 0.0 ! ! A23 A(6,8,11) 126.5661 -DE/DX = 0.0 ! ! A24 A(6,8,14) 89.7143 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7524 -DE/DX = 0.0 ! ! A26 A(9,8,11) 88.3074 -DE/DX = 0.0 ! ! A27 A(9,8,14) 84.6861 -DE/DX = 0.0 ! ! A28 A(10,8,11) 72.7178 -DE/DX = 0.0 ! ! A29 A(10,8,14) 115.4665 -DE/DX = 0.0 ! ! A30 A(11,8,14) 45.6135 -DE/DX = 0.0 ! ! A31 A(6,12,9) 47.9704 -DE/DX = 0.0 ! ! A32 A(6,12,10) 49.9542 -DE/DX = 0.0 ! ! A33 A(6,12,11) 120.1777 -DE/DX = 0.0 ! ! A34 A(6,12,13) 90.1599 -DE/DX = 0.0 ! ! A35 A(6,12,14) 81.1803 -DE/DX = 0.0 ! ! A36 A(8,12,13) 109.9468 -DE/DX = 0.0 ! ! A37 A(9,12,10) 43.7502 -DE/DX = 0.0 ! ! A38 A(9,12,11) 79.0414 -DE/DX = 0.0 ! ! A39 A(9,12,13) 134.5372 -DE/DX = 0.0 ! ! A40 A(9,12,14) 76.164 -DE/DX = 0.0 ! ! A41 A(10,12,11) 73.7427 -DE/DX = 0.0 ! ! A42 A(10,12,13) 98.6494 -DE/DX = 0.0 ! ! A43 A(10,12,14) 117.8613 -DE/DX = 0.0 ! ! A44 A(11,12,13) 119.9937 -DE/DX = 0.0 ! ! A45 A(11,12,14) 115.2774 -DE/DX = 0.0 ! ! A46 A(13,12,14) 120.0065 -DE/DX = 0.0 ! ! A47 A(1,13,12) 109.9435 -DE/DX = 0.0 ! ! A48 A(2,13,3) 43.7461 -DE/DX = 0.0 ! ! A49 A(2,13,4) 49.9533 -DE/DX = 0.0 ! ! A50 A(2,13,12) 98.6532 -DE/DX = 0.0 ! ! A51 A(2,13,15) 117.8406 -DE/DX = 0.0 ! ! A52 A(2,13,16) 73.7195 -DE/DX = 0.0 ! ! A53 A(3,13,4) 47.9608 -DE/DX = 0.0 ! ! A54 A(3,13,12) 134.5236 -DE/DX = 0.0 ! ! A55 A(3,13,15) 76.1423 -DE/DX = 0.0 ! ! A56 A(3,13,16) 79.0463 -DE/DX = 0.0 ! ! A57 A(4,13,12) 90.1496 -DE/DX = 0.0 ! ! A58 A(4,13,15) 81.1712 -DE/DX = 0.0 ! ! A59 A(4,13,16) 120.1615 -DE/DX = 0.0 ! ! A60 A(12,13,15) 120.0121 -DE/DX = 0.0 ! ! A61 A(12,13,16) 119.9913 -DE/DX = 0.0 ! ! A62 A(15,13,16) 115.2906 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6759 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.5937 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.655 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0754 -DE/DX = 0.0 ! ! D5 D(15,1,4,5) -84.3845 -DE/DX = 0.0 ! ! D6 D(15,1,4,6) 85.346 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -113.4087 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) 56.3217 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -169.8971 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.0186 -DE/DX = 0.0 ! ! D11 D(1,4,6,12) -41.7925 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.0427 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 169.8358 -DE/DX = 0.0 ! ! D14 D(5,4,6,12) 128.0619 -DE/DX = 0.0 ! ! D15 D(13,4,6,7) -128.1118 -DE/DX = 0.0 ! ! D16 D(13,4,6,8) 41.7667 -DE/DX = 0.0 ! ! D17 D(13,4,6,12) -0.0072 -DE/DX = 0.0 ! ! D18 D(5,4,13,2) 134.4178 -DE/DX = 0.0 ! ! D19 D(5,4,13,3) 75.2693 -DE/DX = 0.0 ! ! D20 D(5,4,13,12) -124.3759 -DE/DX = 0.0 ! ! D21 D(5,4,13,15) -3.993 -DE/DX = 0.0 ! ! D22 D(5,4,13,16) 110.1974 -DE/DX = 0.0 ! ! D23 D(6,4,13,2) -101.1922 -DE/DX = 0.0 ! ! D24 D(6,4,13,3) -160.3408 -DE/DX = 0.0 ! ! D25 D(6,4,13,12) 0.0141 -DE/DX = 0.0 ! ! D26 D(6,4,13,15) 120.397 -DE/DX = 0.0 ! ! D27 D(6,4,13,16) -125.4126 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) -169.0285 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) 34.6596 -DE/DX = 0.0 ! ! D30 D(4,6,8,11) -56.3345 -DE/DX = 0.0 ! ! D31 D(4,6,8,14) -85.3336 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 0.7274 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -155.5845 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 113.4214 -DE/DX = 0.0 ! ! D35 D(7,6,8,14) 84.4223 -DE/DX = 0.0 ! ! D36 D(4,6,12,9) 160.3559 -DE/DX = 0.0 ! ! D37 D(4,6,12,10) 101.2065 -DE/DX = 0.0 ! ! D38 D(4,6,12,11) 125.4578 -DE/DX = 0.0 ! ! D39 D(4,6,12,13) 0.0141 -DE/DX = 0.0 ! ! D40 D(4,6,12,14) -120.3605 -DE/DX = 0.0 ! ! D41 D(7,6,12,9) -75.2313 -DE/DX = 0.0 ! ! D42 D(7,6,12,10) -134.3808 -DE/DX = 0.0 ! ! D43 D(7,6,12,11) -110.1294 -DE/DX = 0.0 ! ! D44 D(7,6,12,13) 124.4269 -DE/DX = 0.0 ! ! D45 D(7,6,12,14) 4.0523 -DE/DX = 0.0 ! ! D46 D(6,12,13,1) 23.2691 -DE/DX = 0.0 ! ! D47 D(6,12,13,2) 49.4191 -DE/DX = 0.0 ! ! D48 D(6,12,13,3) 20.4929 -DE/DX = 0.0 ! ! D49 D(6,12,13,4) -0.0073 -DE/DX = 0.0 ! ! D50 D(6,12,13,15) -79.8855 -DE/DX = 0.0 ! ! D51 D(6,12,13,16) 125.5576 -DE/DX = 0.0 ! ! D52 D(8,12,13,1) -0.02 -DE/DX = 0.0 ! ! D53 D(8,12,13,2) 26.13 -DE/DX = 0.0 ! ! D54 D(8,12,13,3) -2.7962 -DE/DX = 0.0 ! ! D55 D(8,12,13,4) -23.2964 -DE/DX = 0.0 ! ! D56 D(8,12,13,15) -103.1746 -DE/DX = 0.0 ! ! D57 D(8,12,13,16) 102.2685 -DE/DX = 0.0 ! ! D58 D(9,12,13,1) 2.747 -DE/DX = 0.0 ! ! D59 D(9,12,13,2) 28.897 -DE/DX = 0.0 ! ! D60 D(9,12,13,3) -0.0291 -DE/DX = 0.0 ! ! D61 D(9,12,13,4) -20.5293 -DE/DX = 0.0 ! ! D62 D(9,12,13,15) -100.4076 -DE/DX = 0.0 ! ! D63 D(9,12,13,16) 105.0356 -DE/DX = 0.0 ! ! D64 D(10,12,13,1) -26.1608 -DE/DX = 0.0 ! ! D65 D(10,12,13,2) -0.0108 -DE/DX = 0.0 ! ! D66 D(10,12,13,3) -28.9369 -DE/DX = 0.0 ! ! D67 D(10,12,13,4) -49.4371 -DE/DX = 0.0 ! ! D68 D(10,12,13,15) -129.3154 -DE/DX = 0.0 ! ! D69 D(10,12,13,16) 76.1278 -DE/DX = 0.0 ! ! D70 D(11,12,13,1) -102.324 -DE/DX = 0.0 ! ! D71 D(11,12,13,2) -76.174 -DE/DX = 0.0 ! ! D72 D(11,12,13,3) -105.1002 -DE/DX = 0.0 ! ! D73 D(11,12,13,4) -125.6004 -DE/DX = 0.0 ! ! D74 D(11,12,13,15) 154.5214 -DE/DX = 0.0 ! ! D75 D(11,12,13,16) -0.0355 -DE/DX = 0.0 ! ! D76 D(14,12,13,1) 103.1645 -DE/DX = 0.0 ! ! D77 D(14,12,13,2) 129.3144 -DE/DX = 0.0 ! ! D78 D(14,12,13,3) 100.3883 -DE/DX = 0.0 ! ! D79 D(14,12,13,4) 79.8881 -DE/DX = 0.0 ! ! D80 D(14,12,13,15) 0.0099 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:29:06 2011.