Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65039/Gau-25889.inp -scrdir=/home/scan-user-1/run/65039/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25890. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 31-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2855118.cx1b/rwf ------------------------------------------------------------- # opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.57653 -0.69365 -0.22778 H 2.07558 -1.23748 0.56924 C 1.5773 0.6923 -0.22681 H 1.47486 1.23618 -1.1591 H 2.07584 1.23415 0.57183 H 1.47289 -1.23586 -1.16094 C -1.32341 -0.70327 -0.28949 C -1.32251 0.70394 -0.2899 H -1.87142 -1.21289 -1.08078 H -1.87084 1.21375 -1.08082 C -0.44628 1.43756 0.48911 H -0.12582 1.06955 1.45711 H -0.39311 2.51785 0.3776 C -0.44765 -1.43697 0.48978 H -0.12686 -1.06734 1.45693 H -0.39503 -2.51737 0.3795 The following ModRedundant input section has been read: B 1 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 estimate D2E/DX2 ! ! R2 R(1,3) 1.386 estimate D2E/DX2 ! ! R3 R(1,6) 1.0842 estimate D2E/DX2 ! ! R4 R(1,7) 2.9006 estimate D2E/DX2 ! ! R5 R(1,14) 2.2726 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.4248 estimate D2E/DX2 ! ! R7 R(1,16) 2.7535 estimate D2E/DX2 ! ! R8 R(2,14) 2.5323 estimate D2E/DX2 ! ! R9 R(3,4) 1.0842 estimate D2E/DX2 ! ! R10 R(3,5) 1.0863 estimate D2E/DX2 ! ! R11 R(3,8) 2.9005 estimate D2E/DX2 ! ! R12 R(3,11) 2.2722 calc D2E/DXDY, step= 0.0026 ! ! R13 R(3,12) 2.4246 estimate D2E/DX2 ! ! R14 R(3,13) 2.7533 estimate D2E/DX2 ! ! R15 R(4,11) 2.5393 estimate D2E/DX2 ! ! R16 R(5,11) 2.5317 estimate D2E/DX2 ! ! R17 R(6,14) 2.5404 estimate D2E/DX2 ! ! R18 R(7,8) 1.4072 estimate D2E/DX2 ! ! R19 R(7,9) 1.0891 estimate D2E/DX2 ! ! R20 R(7,14) 1.3829 estimate D2E/DX2 ! ! R21 R(8,10) 1.0891 estimate D2E/DX2 ! ! R22 R(8,11) 1.3831 estimate D2E/DX2 ! ! R23 R(11,12) 1.084 estimate D2E/DX2 ! ! R24 R(11,13) 1.0873 estimate D2E/DX2 ! ! R25 R(14,15) 1.0839 estimate D2E/DX2 ! ! R26 R(14,16) 1.0873 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9907 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.1532 estimate D2E/DX2 ! ! A3 A(2,1,7) 118.2454 estimate D2E/DX2 ! ! A4 A(2,1,15) 74.6808 estimate D2E/DX2 ! ! A5 A(2,1,16) 80.5347 estimate D2E/DX2 ! ! A6 A(3,1,6) 120.0492 estimate D2E/DX2 ! ! A7 A(3,1,7) 90.2226 estimate D2E/DX2 ! ! A8 A(3,1,14) 109.108 estimate D2E/DX2 ! ! A9 A(3,1,15) 98.86 estimate D2E/DX2 ! ! A10 A(3,1,16) 131.496 estimate D2E/DX2 ! ! A11 A(6,1,7) 83.3654 estimate D2E/DX2 ! ! A12 A(6,1,15) 116.9861 estimate D2E/DX2 ! ! A13 A(6,1,16) 77.8867 estimate D2E/DX2 ! ! A14 A(7,1,15) 46.5228 estimate D2E/DX2 ! ! A15 A(7,1,16) 44.4913 estimate D2E/DX2 ! ! A16 A(15,1,16) 40.6842 estimate D2E/DX2 ! ! A17 A(1,3,4) 120.0659 estimate D2E/DX2 ! ! A18 A(1,3,5) 119.9725 estimate D2E/DX2 ! ! A19 A(1,3,8) 90.1973 estimate D2E/DX2 ! ! A20 A(1,3,11) 109.1303 estimate D2E/DX2 ! ! A21 A(1,3,12) 98.9568 estimate D2E/DX2 ! ! A22 A(1,3,13) 131.514 estimate D2E/DX2 ! ! A23 A(4,3,5) 115.1728 estimate D2E/DX2 ! ! A24 A(4,3,8) 83.3858 estimate D2E/DX2 ! ! A25 A(4,3,12) 116.9229 estimate D2E/DX2 ! ! A26 A(4,3,13) 77.7915 estimate D2E/DX2 ! ! A27 A(5,3,8) 118.2176 estimate D2E/DX2 ! ! A28 A(5,3,12) 74.5819 estimate D2E/DX2 ! ! A29 A(5,3,13) 80.5788 estimate D2E/DX2 ! ! A30 A(8,3,12) 46.5446 estimate D2E/DX2 ! ! A31 A(8,3,13) 44.4898 estimate D2E/DX2 ! ! A32 A(12,3,13) 40.6813 estimate D2E/DX2 ! ! A33 A(1,7,8) 89.7737 estimate D2E/DX2 ! ! A34 A(1,7,9) 121.3367 estimate D2E/DX2 ! ! A35 A(8,7,9) 117.9068 estimate D2E/DX2 ! ! A36 A(8,7,14) 122.025 estimate D2E/DX2 ! ! A37 A(9,7,14) 118.6717 estimate D2E/DX2 ! ! A38 A(3,8,7) 89.8064 estimate D2E/DX2 ! ! A39 A(3,8,10) 121.401 estimate D2E/DX2 ! ! A40 A(7,8,10) 117.9038 estimate D2E/DX2 ! ! A41 A(7,8,11) 122.0513 estimate D2E/DX2 ! ! A42 A(10,8,11) 118.6673 estimate D2E/DX2 ! ! A43 A(4,11,5) 42.3638 estimate D2E/DX2 ! ! A44 A(4,11,8) 94.109 estimate D2E/DX2 ! ! A45 A(4,11,12) 109.2096 estimate D2E/DX2 ! ! A46 A(4,11,13) 88.5809 estimate D2E/DX2 ! ! A47 A(5,11,8) 127.3689 estimate D2E/DX2 ! ! A48 A(5,11,12) 69.4541 estimate D2E/DX2 ! ! A49 A(5,11,13) 91.9751 estimate D2E/DX2 ! ! A50 A(8,11,12) 120.6756 estimate D2E/DX2 ! ! A51 A(8,11,13) 120.0143 estimate D2E/DX2 ! ! A52 A(12,11,13) 114.4815 estimate D2E/DX2 ! ! A53 A(2,14,6) 42.3439 estimate D2E/DX2 ! ! A54 A(2,14,7) 127.3632 estimate D2E/DX2 ! ! A55 A(2,14,15) 69.5282 estimate D2E/DX2 ! ! A56 A(2,14,16) 91.9051 estimate D2E/DX2 ! ! A57 A(6,14,7) 94.0483 estimate D2E/DX2 ! ! A58 A(6,14,15) 109.2106 estimate D2E/DX2 ! ! A59 A(6,14,16) 88.6349 estimate D2E/DX2 ! ! A60 A(7,14,15) 120.6159 estimate D2E/DX2 ! ! A61 A(7,14,16) 120.0439 estimate D2E/DX2 ! ! A62 A(15,14,16) 114.5203 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 154.2308 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -0.0857 estimate D2E/DX2 ! ! D3 D(2,1,3,8) -123.3023 estimate D2E/DX2 ! ! D4 D(2,1,3,11) -102.5893 estimate D2E/DX2 ! ! D5 D(2,1,3,12) -77.3886 estimate D2E/DX2 ! ! D6 D(2,1,3,13) -105.0447 estimate D2E/DX2 ! ! D7 D(6,1,3,4) -0.0351 estimate D2E/DX2 ! ! D8 D(6,1,3,5) -154.3516 estimate D2E/DX2 ! ! D9 D(6,1,3,8) 82.4318 estimate D2E/DX2 ! ! D10 D(6,1,3,11) 103.1449 estimate D2E/DX2 ! ! D11 D(6,1,3,12) 128.3455 estimate D2E/DX2 ! ! D12 D(6,1,3,13) 100.6895 estimate D2E/DX2 ! ! D13 D(7,1,3,4) -82.4944 estimate D2E/DX2 ! ! D14 D(7,1,3,5) 123.1891 estimate D2E/DX2 ! ! D15 D(7,1,3,8) -0.0274 estimate D2E/DX2 ! ! D16 D(7,1,3,11) 20.6856 estimate D2E/DX2 ! ! D17 D(7,1,3,12) 45.8863 estimate D2E/DX2 ! ! D18 D(7,1,3,13) 18.2302 estimate D2E/DX2 ! ! D19 D(14,1,3,4) -103.2491 estimate D2E/DX2 ! ! D20 D(14,1,3,5) 102.4344 estimate D2E/DX2 ! ! D21 D(14,1,3,8) -20.7822 estimate D2E/DX2 ! ! D22 D(14,1,3,11) -0.0692 estimate D2E/DX2 ! ! D23 D(14,1,3,12) 25.1315 estimate D2E/DX2 ! ! D24 D(14,1,3,13) -2.5246 estimate D2E/DX2 ! ! D25 D(15,1,3,4) -128.4054 estimate D2E/DX2 ! ! D26 D(15,1,3,5) 77.2781 estimate D2E/DX2 ! ! D27 D(15,1,3,8) -45.9384 estimate D2E/DX2 ! ! D28 D(15,1,3,11) -25.2254 estimate D2E/DX2 ! ! D29 D(15,1,3,12) -0.0247 estimate D2E/DX2 ! ! D30 D(15,1,3,13) -27.6808 estimate D2E/DX2 ! ! D31 D(16,1,3,4) -100.8752 estimate D2E/DX2 ! ! D32 D(16,1,3,5) 104.8083 estimate D2E/DX2 ! ! D33 D(16,1,3,8) -18.4083 estimate D2E/DX2 ! ! D34 D(16,1,3,11) 2.3047 estimate D2E/DX2 ! ! D35 D(16,1,3,12) 27.5054 estimate D2E/DX2 ! ! D36 D(16,1,3,13) -0.1507 estimate D2E/DX2 ! ! D37 D(2,1,7,8) 124.7729 estimate D2E/DX2 ! ! D38 D(2,1,7,9) -112.1635 estimate D2E/DX2 ! ! D39 D(3,1,7,8) 0.0566 estimate D2E/DX2 ! ! D40 D(3,1,7,9) 123.1201 estimate D2E/DX2 ! ! D41 D(6,1,7,8) -120.1867 estimate D2E/DX2 ! ! D42 D(6,1,7,9) 2.8769 estimate D2E/DX2 ! ! D43 D(15,1,7,8) 102.0951 estimate D2E/DX2 ! ! D44 D(15,1,7,9) -134.8413 estimate D2E/DX2 ! ! D45 D(16,1,7,8) 160.3611 estimate D2E/DX2 ! ! D46 D(16,1,7,9) -76.5754 estimate D2E/DX2 ! ! D47 D(1,3,8,7) 0.0566 estimate D2E/DX2 ! ! D48 D(1,3,8,10) -123.0523 estimate D2E/DX2 ! ! D49 D(4,3,8,7) 120.3187 estimate D2E/DX2 ! ! D50 D(4,3,8,10) -2.7902 estimate D2E/DX2 ! ! D51 D(5,3,8,7) -124.611 estimate D2E/DX2 ! ! D52 D(5,3,8,10) 112.2802 estimate D2E/DX2 ! ! D53 D(12,3,8,7) -102.1369 estimate D2E/DX2 ! ! D54 D(12,3,8,10) 134.7542 estimate D2E/DX2 ! ! D55 D(13,3,8,7) -160.3859 estimate D2E/DX2 ! ! D56 D(13,3,8,10) 76.5053 estimate D2E/DX2 ! ! D57 D(1,7,8,3) -0.027 estimate D2E/DX2 ! ! D58 D(1,7,8,10) 125.973 estimate D2E/DX2 ! ! D59 D(1,7,8,11) -40.4425 estimate D2E/DX2 ! ! D60 D(9,7,8,3) -125.9302 estimate D2E/DX2 ! ! D61 D(9,7,8,10) 0.0699 estimate D2E/DX2 ! ! D62 D(9,7,8,11) -166.3456 estimate D2E/DX2 ! ! D63 D(14,7,8,3) 40.3941 estimate D2E/DX2 ! ! D64 D(14,7,8,10) 166.3942 estimate D2E/DX2 ! ! D65 D(14,7,8,11) -0.0213 estimate D2E/DX2 ! ! D66 D(8,7,14,2) -53.4578 estimate D2E/DX2 ! ! D67 D(8,7,14,6) -82.0293 estimate D2E/DX2 ! ! D68 D(8,7,14,15) 33.1326 estimate D2E/DX2 ! ! D69 D(8,7,14,16) -172.7938 estimate D2E/DX2 ! ! D70 D(9,7,14,2) 112.766 estimate D2E/DX2 ! ! D71 D(9,7,14,6) 84.1945 estimate D2E/DX2 ! ! D72 D(9,7,14,15) -160.6436 estimate D2E/DX2 ! ! D73 D(9,7,14,16) -6.5701 estimate D2E/DX2 ! ! D74 D(7,8,11,4) 82.0682 estimate D2E/DX2 ! ! D75 D(7,8,11,5) 53.3797 estimate D2E/DX2 ! ! D76 D(7,8,11,12) -33.1556 estimate D2E/DX2 ! ! D77 D(7,8,11,13) 172.8031 estimate D2E/DX2 ! ! D78 D(10,8,11,4) -84.2476 estimate D2E/DX2 ! ! D79 D(10,8,11,5) -112.9362 estimate D2E/DX2 ! ! D80 D(10,8,11,12) 160.5285 estimate D2E/DX2 ! ! D81 D(10,8,11,13) 6.4872 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.576533 -0.693654 -0.227778 2 1 0 2.075579 -1.237477 0.569236 3 6 0 1.577301 0.692303 -0.226813 4 1 0 1.474856 1.236181 -1.159098 5 1 0 2.075836 1.234151 0.571832 6 1 0 1.472894 -1.235861 -1.160941 7 6 0 -1.323410 -0.703273 -0.289493 8 6 0 -1.322509 0.703941 -0.289900 9 1 0 -1.871420 -1.212891 -1.080776 10 1 0 -1.870842 1.213749 -1.080824 11 6 0 -0.446280 1.437562 0.489111 12 1 0 -0.125818 1.069554 1.457108 13 1 0 -0.393114 2.517849 0.377604 14 6 0 -0.447648 -1.436968 0.489779 15 1 0 -0.126856 -1.067345 1.456930 16 1 0 -0.395034 -2.517374 0.379503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086288 0.000000 3 C 1.385958 2.146165 0.000000 4 H 2.145218 3.076847 1.084183 0.000000 5 H 2.145952 2.471629 1.086264 1.832294 0.000000 6 H 1.084215 1.832142 2.145067 2.472043 3.076849 7 C 2.900616 3.546254 3.219578 3.513970 4.006291 8 C 3.218940 4.006772 2.900520 2.977253 3.545766 9 H 3.589651 4.278077 4.031463 4.147487 4.929499 10 H 4.031162 4.930055 3.590394 3.346689 4.278780 11 C 3.024530 3.677231 2.272188 2.539274 2.531657 12 H 2.974179 3.310114 2.424566 3.071556 2.378673 13 H 3.815724 4.498182 2.753266 2.737414 2.789502 14 C 2.272600 2.532348 3.024519 3.682464 3.675538 15 H 2.424752 2.380686 2.972457 3.836055 3.306378 16 H 2.753511 2.788918 3.815724 4.466873 4.496235 6 7 8 9 10 6 H 0.000000 7 C 2.976976 0.000000 8 C 3.512239 1.407214 0.000000 9 H 3.345354 1.089107 2.145002 0.000000 10 H 4.145790 2.144962 1.089098 2.426640 0.000000 11 C 3.681452 2.441056 1.383053 3.394182 2.131705 12 H 3.837317 2.761839 2.148902 3.833737 3.083342 13 H 4.465361 3.418493 2.144668 4.269740 2.451809 14 C 2.540433 1.382943 2.440650 2.131661 3.393903 15 H 3.072596 2.148088 2.760155 3.082959 3.832111 16 H 2.739416 2.144854 3.418359 2.452306 4.269876 11 12 13 14 15 11 C 0.000000 12 H 1.084041 0.000000 13 H 1.087327 1.826016 0.000000 14 C 2.874530 2.705911 3.956783 0.000000 15 H 2.704305 2.136899 3.753592 1.083933 0.000000 16 H 3.956786 3.754965 5.035224 1.087293 1.826295 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 1.576533 -0.693654 -0.227778 2 1 0 2.075579 -1.237477 0.569236 3 6 0 1.577301 0.692303 -0.226813 4 1 0 1.474856 1.236181 -1.159098 5 1 0 2.075836 1.234151 0.571832 6 1 0 1.472894 -1.235861 -1.160941 7 6 0 -1.323410 -0.703273 -0.289493 8 6 0 -1.322509 0.703941 -0.289900 9 1 0 -1.871420 -1.212891 -1.080776 10 1 0 -1.870842 1.213749 -1.080824 11 6 0 -0.446280 1.437562 0.489111 12 1 0 -0.125818 1.069554 1.457108 13 1 0 -0.393114 2.517849 0.377604 14 6 0 -0.447648 -1.436968 0.489779 15 1 0 -0.126856 -1.067345 1.456930 16 1 0 -0.395034 -2.517374 0.379503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406434 3.4573768 2.2549743 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9749953552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19757947. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896320 A.U. after 12 cycles Convg = 0.9382D-08 -V/T = 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18526 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73934 -0.71081 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51482 -0.48499 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39992 -0.36126 -0.35004 -0.33747 Alpha occ. eigenvalues -- -0.33506 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14389 0.14672 0.15218 0.17257 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29351 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46597 0.50501 0.52398 Alpha virt. eigenvalues -- 0.55564 0.57716 0.58424 0.61579 0.62706 Alpha virt. eigenvalues -- 0.64312 0.65788 0.67235 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74531 0.82100 0.85460 0.86437 0.86464 Alpha virt. eigenvalues -- 0.86719 0.88483 0.89382 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00754 1.05954 1.07029 Alpha virt. eigenvalues -- 1.11167 1.16090 1.23208 1.28861 1.38666 Alpha virt. eigenvalues -- 1.39801 1.49550 1.52968 1.60920 1.61221 Alpha virt. eigenvalues -- 1.73961 1.76525 1.82983 1.92158 1.93234 Alpha virt. eigenvalues -- 1.96091 1.97570 1.99290 2.03553 2.05341 Alpha virt. eigenvalues -- 2.09035 2.13053 2.19537 2.19771 2.25201 Alpha virt. eigenvalues -- 2.27785 2.27840 2.43192 2.52853 2.57664 Alpha virt. eigenvalues -- 2.60465 2.60929 2.67135 2.70075 2.87023 Alpha virt. eigenvalues -- 3.05007 4.12010 4.22891 4.27925 4.28733 Alpha virt. eigenvalues -- 4.43246 4.53697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022935 0.376831 0.570373 -0.034291 -0.038196 0.382157 2 H 0.376831 0.570600 -0.038170 0.004825 -0.008122 -0.042371 3 C 0.570373 -0.038170 5.022966 0.382197 0.376828 -0.034308 4 H -0.034291 0.004825 0.382197 0.553245 -0.042354 -0.007935 5 H -0.038196 -0.008122 0.376828 -0.042354 0.570662 0.004830 6 H 0.382157 -0.042371 -0.034308 -0.007935 0.004830 0.553360 7 C -0.013582 0.000308 -0.022191 0.000448 0.000523 -0.002502 8 C -0.022193 0.000522 -0.013590 -0.002524 0.000312 0.000449 9 H 0.000598 -0.000044 -0.000101 -0.000006 0.000006 0.000400 10 H -0.000100 0.000006 0.000603 0.000397 -0.000044 -0.000006 11 C -0.014193 0.000870 0.090504 -0.007005 -0.008628 0.000598 12 H -0.006325 0.000431 -0.013434 0.000915 -0.002771 -0.000001 13 H 0.000938 -0.000025 -0.004594 -0.000782 0.000388 -0.000023 14 C 0.090558 -0.008617 -0.014178 0.000602 0.000865 -0.006989 15 H -0.013417 -0.002761 -0.006347 -0.000001 0.000435 0.000918 16 H -0.004590 0.000386 0.000937 -0.000024 -0.000025 -0.000778 7 8 9 10 11 12 1 C -0.013582 -0.022193 0.000598 -0.000100 -0.014193 -0.006325 2 H 0.000308 0.000522 -0.000044 0.000006 0.000870 0.000431 3 C -0.022191 -0.013590 -0.000101 0.000603 0.090504 -0.013434 4 H 0.000448 -0.002524 -0.000006 0.000397 -0.007005 0.000915 5 H 0.000523 0.000312 0.000006 -0.000044 -0.008628 -0.002771 6 H -0.002502 0.000449 0.000400 -0.000006 0.000598 -0.000001 7 C 4.788901 0.546347 0.369502 -0.045289 -0.043028 -0.013364 8 C 0.546347 4.789166 -0.045303 0.369499 0.564531 -0.029617 9 H 0.369502 -0.045303 0.617500 -0.008008 0.006655 -0.000012 10 H -0.045289 0.369499 -0.008008 0.617437 -0.059611 0.005449 11 C -0.043028 0.564531 0.006655 -0.059611 5.097759 0.370678 12 H -0.013364 -0.029617 -0.000012 0.005449 0.370678 0.564515 13 H 0.005465 -0.026894 -0.000159 -0.007314 0.362269 -0.043174 14 C 0.564672 -0.043052 -0.059639 0.006653 -0.030613 0.005813 15 H -0.029628 -0.013434 0.005458 -0.000012 0.005863 0.005136 16 H -0.026906 0.005470 -0.007312 -0.000159 0.000389 -0.000091 13 14 15 16 1 C 0.000938 0.090558 -0.013417 -0.004590 2 H -0.000025 -0.008617 -0.002761 0.000386 3 C -0.004594 -0.014178 -0.006347 0.000937 4 H -0.000782 0.000602 -0.000001 -0.000024 5 H 0.000388 0.000865 0.000435 -0.000025 6 H -0.000023 -0.006989 0.000918 -0.000778 7 C 0.005465 0.564672 -0.029628 -0.026906 8 C -0.026894 -0.043052 -0.013434 0.005470 9 H -0.000159 -0.059639 0.005458 -0.007312 10 H -0.007314 0.006653 -0.000012 -0.000159 11 C 0.362269 -0.030613 0.005863 0.000389 12 H -0.043174 0.005813 0.005136 -0.000091 13 H 0.573358 0.000390 -0.000092 -0.000007 14 C 0.000390 5.097453 0.370650 0.362297 15 H -0.000092 0.370650 0.564571 -0.043145 16 H -0.000007 0.362297 -0.043145 0.573286 Mulliken atomic charges: 1 1 C -0.297502 2 H 0.145333 3 C -0.297496 4 H 0.152292 5 H 0.145292 6 H 0.152201 7 C -0.079676 8 C -0.079688 9 H 0.120464 10 H 0.120498 11 C -0.337039 12 H 0.155854 13 H 0.140256 14 C -0.336866 15 H 0.155805 16 H 0.140272 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000032 3 C 0.000088 7 C 0.040788 8 C 0.040810 11 C -0.040929 14 C -0.040788 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3940 Y= 0.0004 Z= 0.0064 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6366 YY= -35.6274 ZZ= -36.7009 XY= 0.0014 XZ= 2.5900 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9816 YY= 2.0275 ZZ= 0.9541 XY= 0.0014 XZ= 2.5900 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6476 YYY= -0.0062 ZZZ= 0.1713 XYY= 1.1164 XXY= -0.0024 XXZ= -1.8804 XZZ= 1.1890 YZZ= 0.0042 YYZ= -1.1663 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2920 YYYY= -313.5967 ZZZZ= -102.5656 XXXY= -0.0107 XXXZ= 16.8197 YYYX= 0.0083 YYYZ= -0.0207 ZZZX= 2.7270 ZZZY= 0.0123 XXYY= -122.3069 XXZZ= -82.8290 YYZZ= -71.9631 XXYZ= -0.0073 YYXZ= 4.1432 ZZXY= 0.0052 N-N= 2.239749953552D+02 E-N=-9.900745250296D+02 KE= 2.321597563421D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021290 0.000000194 -0.000052169 2 1 -0.000031467 0.000007429 0.000020553 3 6 0.000001463 -0.000026611 0.000015567 4 1 0.000005005 -0.000007401 -0.000000915 5 1 0.000031262 0.000023921 -0.000017689 6 1 -0.000006011 0.000006949 0.000007156 7 6 0.000012617 0.000022752 -0.000103695 8 6 -0.000076662 0.000016011 0.000036514 9 1 -0.000018819 0.000006595 0.000018337 10 1 0.000036626 0.000003043 -0.000019282 11 6 -0.000033827 0.000001923 -0.000001761 12 1 -0.000006200 -0.000017575 -0.000013038 13 1 0.000000424 -0.000009844 0.000009227 14 6 0.000019601 0.000022100 0.000004667 15 1 0.000045916 -0.000051022 0.000078456 16 1 -0.000001218 0.000001537 0.000018073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103695 RMS 0.000029920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055083 RMS 0.000011015 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011423 RMS(Int)= 0.00033001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576362 -0.693824 -0.227722 2 1 0 2.075614 -1.237594 0.569388 3 6 0 1.577165 0.692196 -0.226792 4 1 0 1.474735 1.236093 -1.159094 5 1 0 2.075735 1.234035 0.571847 6 1 0 1.472823 -1.236007 -1.161020 7 6 0 -1.323308 -0.703148 -0.289545 8 6 0 -1.322550 0.704003 -0.289934 9 1 0 -1.871355 -1.212769 -1.080800 10 1 0 -1.870906 1.213817 -1.080838 11 6 0 -0.446360 1.437557 0.489120 12 1 0 -0.125915 1.069509 1.457117 13 1 0 -0.393180 2.517840 0.377643 14 6 0 -0.447235 -1.436731 0.489693 15 1 0 -0.126660 -1.067174 1.456946 16 1 0 -0.394898 -2.517356 0.379470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086426 0.000000 3 C 1.386021 2.146263 0.000000 4 H 2.145311 3.076985 1.084206 0.000000 5 H 2.146002 2.471631 1.086271 1.832311 0.000000 6 H 1.084310 1.832395 2.145143 2.472102 3.076920 7 C 2.900344 3.546275 3.219265 3.513661 4.006016 8 C 3.218926 4.006963 2.900427 2.977140 3.545694 9 H 3.589401 4.278118 4.031193 4.147213 4.929261 10 H 4.031198 4.930282 3.590359 3.346630 4.278756 11 C 3.024574 3.677395 2.272168 2.539252 2.531646 12 H 2.974184 3.310214 2.424540 3.071545 2.378662 13 H 3.815802 4.498332 2.753284 2.737433 2.789518 14 C 2.271902 2.531950 3.023885 3.681909 3.674931 15 H 2.424413 2.380507 2.972100 3.835775 3.305981 16 H 2.753147 2.788779 3.815470 4.466664 4.495995 6 7 8 9 10 6 H 0.000000 7 C 2.976870 0.000000 8 C 3.512341 1.407151 0.000000 9 H 3.345221 1.089107 2.144918 0.000000 10 H 4.145912 2.144939 1.089098 2.426586 0.000000 11 C 3.681599 2.440897 1.383017 3.394038 2.131704 12 H 3.837448 2.761682 2.148887 3.833585 3.083348 13 H 4.465514 3.418339 2.144619 4.269602 2.451799 14 C 2.540033 1.383061 2.440642 2.131835 3.393937 15 H 3.072555 2.148187 2.760219 3.083068 3.832187 16 H 2.739224 2.144965 3.418448 2.452398 4.269982 11 12 13 14 15 11 C 0.000000 12 H 1.084049 0.000000 13 H 1.087320 1.826022 0.000000 14 C 2.874289 2.705623 3.956527 0.000000 15 H 2.704177 2.136683 3.753432 1.083937 0.000000 16 H 3.956767 3.754899 5.035196 1.087491 1.826454 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 1.576982 -0.692408 -0.227713 2 1 0 2.076727 -1.235726 0.569397 3 6 0 1.576527 0.693612 -0.226783 4 1 0 1.473603 1.237416 -1.159085 5 1 0 2.074605 1.235903 0.571856 6 1 0 1.473935 -1.234685 -1.161011 7 6 0 -1.322678 -0.704365 -0.289536 8 6 0 -1.323198 0.702787 -0.289925 9 1 0 -1.870263 -1.214483 -1.080791 10 1 0 -1.872016 1.212103 -1.080829 11 6 0 -0.447674 1.437136 0.489129 12 1 0 -0.126895 1.069378 1.457126 13 1 0 -0.395474 2.517466 0.377652 14 6 0 -0.445941 -1.437152 0.489702 15 1 0 -0.125701 -1.067304 1.456955 16 1 0 -0.392623 -2.517729 0.379479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409751 3.4578075 2.2552481 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9806739874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757947. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896301 A.U. after 9 cycles Convg = 0.6070D-08 -V/T = 2.0103 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 0.000004792 -0.000074548 -0.000031378 2 1 -0.000067097 0.000046889 -0.000060334 3 6 -0.000026044 0.000010211 0.000021779 4 1 0.000013123 -0.000019732 0.000010714 5 1 0.000036021 0.000020450 -0.000025794 6 1 0.000016757 0.000032512 0.000067363 7 6 0.000029737 0.000005516 -0.000080835 8 6 -0.000101470 -0.000022925 0.000006561 9 1 -0.000013402 -0.000006410 0.000026303 10 1 0.000032938 0.000003994 -0.000016306 11 6 0.000048868 0.000032396 0.000021194 12 1 -0.000016508 -0.000012247 -0.000014666 13 1 0.000003212 -0.000003843 0.000013252 14 6 -0.000005661 -0.000088214 -0.000053283 15 1 0.000034887 -0.000056380 0.000078863 16 1 0.000009847 0.000132332 0.000036567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132332 RMS 0.000043929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102032 RMS 0.000015896 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011423 RMS(Int)= 0.00033003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576669 -0.693761 -0.227799 2 1 0 2.075679 -1.237593 0.569221 3 6 0 1.577472 0.692133 -0.226869 4 1 0 1.474927 1.236035 -1.159019 5 1 0 2.075801 1.234034 0.571681 6 1 0 1.473015 -1.235949 -1.160945 7 6 0 -1.323369 -0.703211 -0.289459 8 6 0 -1.322611 0.704066 -0.289848 9 1 0 -1.871356 -1.212823 -1.080762 10 1 0 -1.870907 1.213871 -1.080800 11 6 0 -0.446692 1.437799 0.489197 12 1 0 -0.126014 1.069725 1.457092 13 1 0 -0.393250 2.517868 0.377636 14 6 0 -0.447568 -1.436973 0.489770 15 1 0 -0.126759 -1.067390 1.456921 16 1 0 -0.394968 -2.517384 0.379464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086281 0.000000 3 C 1.385894 2.146116 0.000000 4 H 2.145142 3.076776 1.084089 0.000000 5 H 2.145854 2.471628 1.086126 1.832042 0.000000 6 H 1.084193 1.832125 2.144973 2.471985 3.076712 7 C 2.900708 3.546325 3.219593 3.513868 4.006100 8 C 3.219254 4.007046 2.900791 2.977359 3.545745 9 H 3.589686 4.278101 4.031427 4.147366 4.929272 10 H 4.031433 4.930293 3.590644 3.346822 4.278739 11 C 3.025165 3.677838 2.272886 2.539675 2.532054 12 H 2.974536 3.310511 2.424905 3.071597 2.378853 13 H 3.815978 4.498422 2.753630 2.737607 2.789641 14 C 2.272621 2.532359 3.024475 3.682317 3.675374 15 H 2.424778 2.380697 2.972453 3.835924 3.306278 16 H 2.753492 2.788901 3.815646 4.466720 4.496085 6 7 8 9 10 6 H 0.000000 7 C 2.977089 0.000000 8 C 3.512548 1.407277 0.000000 9 H 3.345413 1.089107 2.145024 0.000000 10 H 4.146065 2.145046 1.089098 2.426694 0.000000 11 C 3.682007 2.441064 1.382936 3.394148 2.131531 12 H 3.837596 2.761775 2.148803 3.833660 3.083233 13 H 4.465570 3.418404 2.144557 4.269634 2.451717 14 C 2.540455 1.382979 2.440810 2.131662 3.394047 15 H 3.072607 2.148103 2.760312 3.082954 3.832262 16 H 2.739397 2.144903 3.418514 2.452317 4.270015 11 12 13 14 15 11 C 0.000000 12 H 1.084036 0.000000 13 H 1.087129 1.825858 0.000000 14 C 2.874772 2.706038 3.956803 0.000000 15 H 2.704593 2.137115 3.753658 1.083924 0.000000 16 H 3.957043 3.755125 5.035252 1.087300 1.826288 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 1.577307 -0.692345 -0.227808 2 1 0 2.076812 -1.235724 0.569211 3 6 0 1.576852 0.693549 -0.226879 4 1 0 1.473814 1.237358 -1.159029 5 1 0 2.074690 1.235902 0.571671 6 1 0 1.474146 -1.234627 -1.160955 7 6 0 -1.322720 -0.704428 -0.289469 8 6 0 -1.323241 0.702849 -0.289858 9 1 0 -1.870245 -1.214537 -1.080771 10 1 0 -1.871999 1.212156 -1.080810 11 6 0 -0.447988 1.437378 0.489188 12 1 0 -0.126975 1.069595 1.457082 13 1 0 -0.395526 2.517494 0.377627 14 6 0 -0.446254 -1.437394 0.489760 15 1 0 -0.125781 -1.067521 1.456912 16 1 0 -0.392673 -2.517757 0.379455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403119 3.4569464 2.2547005 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9693151522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757947. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896322 A.U. after 9 cycles Convg = 0.1618D-08 -V/T = 2.0103 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 0.000048822 0.000036889 -0.000058500 2 1 -0.000036240 0.000003893 0.000028729 3 6 0.000017923 -0.000101122 -0.000005517 4 1 -0.000017725 0.000018194 -0.000060822 5 1 0.000066791 0.000063223 0.000063249 6 1 -0.000014092 -0.000005361 -0.000004484 7 6 0.000037438 -0.000016207 -0.000073671 8 6 -0.000093594 -0.000001204 0.000013769 9 1 -0.000015134 0.000007539 0.000015369 10 1 0.000031212 -0.000009999 -0.000027262 11 6 -0.000008773 -0.000108518 0.000056218 12 1 0.000004837 -0.000022851 -0.000013477 13 1 -0.000010516 0.000120992 -0.000009368 14 6 -0.000063179 0.000052688 -0.000018370 15 1 0.000056224 -0.000045715 0.000080096 16 1 -0.000003992 0.000007559 0.000014041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120992 RMS 0.000046760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091628 RMS 0.000015687 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 --- -0.01200 0.00633 0.01748 0.02348 0.02574 Eigenvalues --- 0.02916 0.03633 0.04214 0.04469 0.04625 Eigenvalues --- 0.04874 0.05250 0.05298 0.05444 0.05664 Eigenvalues --- 0.05783 0.06100 0.06722 0.07604 0.08252 Eigenvalues --- 0.09154 0.09662 0.09981 0.11982 0.12826 Eigenvalues --- 0.13244 0.13284 0.16668 0.26681 0.26846 Eigenvalues --- 0.29077 0.29219 0.29949 0.30239 0.30829 Eigenvalues --- 0.31116 0.34916 0.34917 0.36505 0.37762 Eigenvalues --- 0.40981 0.46692 Eigenvectors required to have negative eigenvalues: R5 R12 R7 R14 R17 1 0.35287 0.35202 0.23776 0.23742 0.21904 R8 R15 R16 R4 R11 1 0.21779 0.21670 0.21618 0.18679 0.18636 RFO step: Lambda0=3.186404397D-09 Lambda=-2.01717514D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012836 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R2 2.61908 -0.00001 0.00000 0.00002 0.00002 2.61910 R3 2.04887 -0.00001 0.00000 -0.00004 -0.00004 2.04883 R4 5.48137 0.00001 0.00000 -0.00037 -0.00037 5.48100 R5 4.29459 -0.00001 0.00000 -0.00089 -0.00089 4.29370 R6 4.58212 0.00002 0.00000 -0.00012 -0.00012 4.58200 R7 5.20338 0.00000 0.00000 -0.00071 -0.00071 5.20268 R8 4.78544 -0.00001 0.00000 -0.00072 -0.00072 4.78473 R9 2.04881 0.00000 0.00000 -0.00001 -0.00001 2.04880 R10 2.05274 0.00001 0.00000 0.00003 0.00003 2.05277 R11 5.48119 0.00001 0.00000 0.00024 0.00024 5.48142 R12 4.29381 0.00001 0.00000 0.00052 0.00052 4.29433 R13 4.58177 0.00000 0.00000 0.00015 0.00015 4.58192 R14 5.20292 0.00000 0.00000 0.00044 0.00044 5.20336 R15 4.79853 0.00000 0.00000 0.00034 0.00034 4.79887 R16 4.78414 0.00002 0.00000 0.00050 0.00050 4.78464 R17 4.80072 0.00000 0.00000 -0.00053 -0.00053 4.80020 R18 2.65925 -0.00001 0.00000 -0.00004 -0.00004 2.65921 R19 2.05811 -0.00001 0.00000 -0.00002 -0.00002 2.05809 R20 2.61338 0.00006 0.00000 0.00023 0.00023 2.61361 R21 2.05810 0.00000 0.00000 0.00000 0.00000 2.05809 R22 2.61359 -0.00001 0.00000 -0.00004 -0.00004 2.61355 R23 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 R24 2.05475 -0.00001 0.00000 -0.00003 -0.00003 2.05472 R25 2.04834 0.00004 0.00000 0.00016 0.00016 2.04850 R26 2.05469 0.00000 0.00000 0.00001 0.00001 2.05469 A1 2.09423 0.00000 0.00000 -0.00012 -0.00012 2.09411 A2 2.00980 0.00000 0.00000 0.00007 0.00007 2.00988 A3 2.06377 0.00001 0.00000 0.00011 0.00011 2.06389 A4 1.30343 -0.00003 0.00000 -0.00017 -0.00017 1.30325 A5 1.40560 0.00000 0.00000 0.00009 0.00009 1.40569 A6 2.09525 0.00000 0.00000 -0.00002 -0.00002 2.09524 A7 1.57468 -0.00001 0.00000 -0.00005 -0.00005 1.57463 A8 1.90429 0.00000 0.00000 -0.00004 -0.00004 1.90425 A9 1.72543 0.00002 0.00000 0.00008 0.00008 1.72552 A10 2.29504 0.00000 0.00000 0.00000 0.00000 2.29504 A11 1.45500 0.00000 0.00000 0.00009 0.00009 1.45509 A12 2.04179 0.00001 0.00000 0.00018 0.00018 2.04197 A13 1.35938 0.00000 0.00000 0.00009 0.00009 1.35947 A14 0.81198 0.00003 0.00000 0.00024 0.00024 0.81221 A15 0.77652 0.00001 0.00000 0.00006 0.00006 0.77658 A16 0.71007 0.00000 0.00000 0.00002 0.00002 0.71009 A17 2.09555 0.00000 0.00000 -0.00004 -0.00004 2.09551 A18 2.09391 0.00000 0.00000 0.00015 0.00015 2.09406 A19 1.57424 0.00001 0.00000 0.00004 0.00004 1.57428 A20 1.90468 0.00000 0.00000 0.00000 0.00000 1.90469 A21 1.72712 0.00000 0.00000 -0.00005 -0.00005 1.72707 A22 2.29535 0.00000 0.00000 -0.00003 -0.00003 2.29532 A23 2.01014 0.00000 0.00000 -0.00010 -0.00010 2.01005 A24 1.45536 -0.00001 0.00000 -0.00011 -0.00011 1.45525 A25 2.04069 0.00000 0.00000 -0.00007 -0.00007 2.04062 A26 1.35772 0.00000 0.00000 0.00002 0.00002 1.35774 A27 2.06329 0.00000 0.00000 0.00001 0.00001 2.06330 A28 1.30170 0.00001 0.00000 0.00014 0.00014 1.30184 A29 1.40637 0.00000 0.00000 -0.00008 -0.00008 1.40629 A30 0.81236 -0.00001 0.00000 -0.00006 -0.00006 0.81229 A31 0.77649 0.00000 0.00000 -0.00004 -0.00004 0.77646 A32 0.71002 0.00000 0.00000 -0.00005 -0.00005 0.70997 A33 1.56685 0.00001 0.00000 0.00027 0.00027 1.56712 A34 2.11773 0.00000 0.00000 0.00006 0.00006 2.11778 A35 2.05786 -0.00001 0.00000 0.00001 0.00001 2.05788 A36 2.12974 0.00000 0.00000 -0.00002 -0.00002 2.12972 A37 2.07121 0.00001 0.00000 0.00005 0.00005 2.07126 A38 1.56742 -0.00001 0.00000 -0.00026 -0.00026 1.56715 A39 2.11885 -0.00001 0.00000 -0.00014 -0.00014 2.11870 A40 2.05781 0.00001 0.00000 0.00006 0.00006 2.05787 A41 2.13020 -0.00001 0.00000 -0.00013 -0.00013 2.13007 A42 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A43 0.73939 0.00000 0.00000 -0.00009 -0.00009 0.73930 A44 1.64251 0.00000 0.00000 -0.00013 -0.00013 1.64238 A45 1.90607 0.00000 0.00000 -0.00017 -0.00017 1.90590 A46 1.54603 0.00000 0.00000 0.00008 0.00008 1.54610 A47 2.22301 0.00001 0.00000 -0.00012 -0.00012 2.22288 A48 1.21220 0.00000 0.00000 -0.00001 -0.00001 1.21219 A49 1.60527 -0.00001 0.00000 -0.00010 -0.00010 1.60517 A50 2.10619 -0.00001 0.00000 -0.00006 -0.00006 2.10612 A51 2.09465 0.00000 0.00000 0.00011 0.00011 2.09476 A52 1.99808 0.00001 0.00000 0.00006 0.00006 1.99814 A53 0.73904 0.00000 0.00000 0.00011 0.00011 0.73915 A54 2.22291 -0.00001 0.00000 0.00021 0.00021 2.22311 A55 1.21350 -0.00001 0.00000 0.00009 0.00009 1.21358 A56 1.60405 0.00001 0.00000 0.00010 0.00010 1.60415 A57 1.64145 -0.00001 0.00000 0.00008 0.00008 1.64153 A58 1.90608 0.00000 0.00000 0.00032 0.00032 1.90641 A59 1.54697 0.00000 0.00000 0.00000 0.00000 1.54698 A60 2.10515 0.00005 0.00000 0.00043 0.00043 2.10557 A61 2.09516 -0.00001 0.00000 -0.00026 -0.00026 2.09491 A62 1.99876 -0.00004 0.00000 -0.00038 -0.00038 1.99838 D1 2.69183 0.00000 0.00000 0.00007 0.00007 2.69191 D2 -0.00150 0.00001 0.00000 0.00006 0.00006 -0.00144 D3 -2.15203 0.00000 0.00000 -0.00003 -0.00003 -2.15206 D4 -1.79052 0.00000 0.00000 -0.00003 -0.00003 -1.79055 D5 -1.35069 0.00000 0.00000 -0.00008 -0.00008 -1.35077 D6 -1.83338 0.00001 0.00000 0.00004 0.00004 -1.83333 D7 -0.00061 0.00000 0.00000 0.00021 0.00021 -0.00040 D8 -2.69394 0.00000 0.00000 0.00020 0.00020 -2.69374 D9 1.43871 0.00000 0.00000 0.00011 0.00011 1.43882 D10 1.80022 0.00000 0.00000 0.00011 0.00011 1.80033 D11 2.24005 -0.00001 0.00000 0.00006 0.00006 2.24011 D12 1.75736 0.00000 0.00000 0.00019 0.00019 1.75755 D13 -1.43980 0.00001 0.00000 0.00013 0.00013 -1.43966 D14 2.15006 0.00001 0.00000 0.00012 0.00012 2.15018 D15 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00045 D16 0.36103 0.00000 0.00000 0.00003 0.00003 0.36107 D17 0.80087 0.00000 0.00000 -0.00002 -0.00002 0.80085 D18 0.31818 0.00001 0.00000 0.00011 0.00011 0.31828 D19 -1.80204 0.00000 0.00000 0.00005 0.00005 -1.80199 D20 1.78782 0.00000 0.00000 0.00004 0.00004 1.78785 D21 -0.36272 -0.00001 0.00000 -0.00006 -0.00006 -0.36277 D22 -0.00121 0.00000 0.00000 -0.00005 -0.00005 -0.00126 D23 0.43863 -0.00001 0.00000 -0.00011 -0.00011 0.43852 D24 -0.04406 0.00000 0.00000 0.00002 0.00002 -0.04404 D25 -2.24110 -0.00002 0.00000 -0.00008 -0.00008 -2.24118 D26 1.34876 -0.00002 0.00000 -0.00010 -0.00010 1.34866 D27 -0.80178 -0.00002 0.00000 -0.00019 -0.00019 -0.80197 D28 -0.44027 -0.00002 0.00000 -0.00018 -0.00018 -0.44045 D29 -0.00043 -0.00003 0.00000 -0.00024 -0.00024 -0.00067 D30 -0.48312 -0.00001 0.00000 -0.00011 -0.00011 -0.48323 D31 -1.76061 0.00000 0.00000 0.00009 0.00009 -1.76052 D32 1.82925 0.00001 0.00000 0.00008 0.00008 1.82933 D33 -0.32129 0.00000 0.00000 -0.00002 -0.00002 -0.32130 D34 0.04023 0.00000 0.00000 -0.00001 -0.00001 0.04021 D35 0.48006 0.00000 0.00000 -0.00007 -0.00007 0.47999 D36 -0.00263 0.00001 0.00000 0.00006 0.00006 -0.00257 D37 2.17770 -0.00001 0.00000 -0.00019 -0.00019 2.17751 D38 -1.95762 -0.00001 0.00000 0.00005 0.00005 -1.95758 D39 0.00099 0.00000 0.00000 -0.00006 -0.00006 0.00093 D40 2.14885 0.00000 0.00000 0.00018 0.00018 2.14903 D41 -2.09765 0.00000 0.00000 -0.00004 -0.00004 -2.09770 D42 0.05021 0.00000 0.00000 0.00019 0.00019 0.05041 D43 1.78190 0.00002 0.00000 0.00006 0.00006 1.78195 D44 -2.35343 0.00002 0.00000 0.00030 0.00030 -2.35313 D45 2.79883 -0.00001 0.00000 -0.00009 -0.00009 2.79874 D46 -1.33649 -0.00001 0.00000 0.00015 0.00015 -1.33634 D47 0.00099 0.00000 0.00000 -0.00006 -0.00006 0.00093 D48 -2.14767 -0.00001 0.00000 0.00012 0.00012 -2.14755 D49 2.09996 -0.00001 0.00000 -0.00010 -0.00010 2.09986 D50 -0.04870 -0.00001 0.00000 0.00008 0.00008 -0.04862 D51 -2.17487 -0.00001 0.00000 -0.00027 -0.00027 -2.17514 D52 1.95966 -0.00001 0.00000 -0.00009 -0.00009 1.95957 D53 -1.78263 0.00001 0.00000 0.00003 0.00003 -1.78260 D54 2.35190 0.00001 0.00000 0.00021 0.00021 2.35211 D55 -2.79926 0.00001 0.00000 0.00005 0.00005 -2.79922 D56 1.33527 0.00000 0.00000 0.00022 0.00022 1.33549 D57 -0.00047 0.00000 0.00000 0.00003 0.00003 -0.00044 D58 2.19864 -0.00001 0.00000 -0.00029 -0.00029 2.19835 D59 -0.70585 0.00000 0.00000 0.00002 0.00002 -0.70583 D60 -2.19790 0.00000 0.00000 -0.00022 -0.00022 -2.19812 D61 0.00122 -0.00002 0.00000 -0.00055 -0.00055 0.00068 D62 -2.90328 0.00000 0.00000 -0.00023 -0.00023 -2.90351 D63 0.70501 0.00001 0.00000 0.00002 0.00002 0.70503 D64 2.90413 0.00000 0.00000 -0.00030 -0.00030 2.90383 D65 -0.00037 0.00001 0.00000 0.00002 0.00002 -0.00036 D66 -0.93301 -0.00001 0.00000 -0.00024 -0.00024 -0.93325 D67 -1.43168 -0.00001 0.00000 -0.00030 -0.00030 -1.43198 D68 0.57827 0.00000 0.00000 0.00030 0.00030 0.57858 D69 -3.01582 -0.00001 0.00000 -0.00033 -0.00033 -3.01615 D70 1.96814 0.00000 0.00000 0.00000 0.00000 1.96814 D71 1.46947 0.00000 0.00000 -0.00005 -0.00005 1.46942 D72 -2.80376 0.00001 0.00000 0.00055 0.00055 -2.80321 D73 -0.11467 0.00000 0.00000 -0.00008 -0.00008 -0.11475 D74 1.43236 0.00000 0.00000 -0.00020 -0.00020 1.43216 D75 0.93165 0.00001 0.00000 -0.00001 -0.00001 0.93164 D76 -0.57868 0.00000 0.00000 0.00012 0.00012 -0.57856 D77 3.01598 0.00000 0.00000 -0.00018 -0.00018 3.01580 D78 -1.47040 0.00001 0.00000 0.00011 0.00011 -1.47029 D79 -1.97111 0.00002 0.00000 0.00030 0.00030 -1.97081 D80 2.80175 0.00001 0.00000 0.00043 0.00043 2.80218 D81 0.11322 0.00001 0.00000 0.00013 0.00013 0.11335 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-9.926686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.386 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,7) 2.9006 -DE/DX = 0.0 ! ! R5 R(1,14) 2.2726 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4248 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7535 -DE/DX = 0.0 ! ! R8 R(2,14) 2.5323 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0842 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0863 -DE/DX = 0.0 ! ! R11 R(3,8) 2.9005 -DE/DX = 0.0 ! ! R12 R(3,11) 2.2722 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4246 -DE/DX = 0.0 ! ! R14 R(3,13) 2.7533 -DE/DX = 0.0 ! ! R15 R(4,11) 2.5393 -DE/DX = 0.0 ! ! R16 R(5,11) 2.5317 -DE/DX = 0.0 ! ! R17 R(6,14) 2.5404 -DE/DX = 0.0 ! ! R18 R(7,8) 1.4072 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0891 -DE/DX = 0.0 ! ! R20 R(7,14) 1.3829 -DE/DX = 0.0001 ! ! R21 R(8,10) 1.0891 -DE/DX = 0.0 ! ! R22 R(8,11) 1.3831 -DE/DX = 0.0 ! ! R23 R(11,12) 1.084 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0873 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0839 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9907 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.1532 -DE/DX = 0.0 ! ! A3 A(2,1,7) 118.2454 -DE/DX = 0.0 ! ! A4 A(2,1,15) 74.6808 -DE/DX = 0.0 ! ! A5 A(2,1,16) 80.5347 -DE/DX = 0.0 ! ! A6 A(3,1,6) 120.0492 -DE/DX = 0.0 ! ! A7 A(3,1,7) 90.2226 -DE/DX = 0.0 ! ! A8 A(3,1,14) 109.108 -DE/DX = 0.0 ! ! A9 A(3,1,15) 98.86 -DE/DX = 0.0 ! ! A10 A(3,1,16) 131.496 -DE/DX = 0.0 ! ! A11 A(6,1,7) 83.3654 -DE/DX = 0.0 ! ! A12 A(6,1,15) 116.9861 -DE/DX = 0.0 ! ! A13 A(6,1,16) 77.8867 -DE/DX = 0.0 ! ! A14 A(7,1,15) 46.5228 -DE/DX = 0.0 ! ! A15 A(7,1,16) 44.4913 -DE/DX = 0.0 ! ! A16 A(15,1,16) 40.6842 -DE/DX = 0.0 ! ! A17 A(1,3,4) 120.0659 -DE/DX = 0.0 ! ! A18 A(1,3,5) 119.9725 -DE/DX = 0.0 ! ! A19 A(1,3,8) 90.1973 -DE/DX = 0.0 ! ! A20 A(1,3,11) 109.1303 -DE/DX = 0.0 ! ! A21 A(1,3,12) 98.9568 -DE/DX = 0.0 ! ! A22 A(1,3,13) 131.514 -DE/DX = 0.0 ! ! A23 A(4,3,5) 115.1728 -DE/DX = 0.0 ! ! A24 A(4,3,8) 83.3858 -DE/DX = 0.0 ! ! A25 A(4,3,12) 116.9229 -DE/DX = 0.0 ! ! A26 A(4,3,13) 77.7915 -DE/DX = 0.0 ! ! A27 A(5,3,8) 118.2176 -DE/DX = 0.0 ! ! A28 A(5,3,12) 74.5819 -DE/DX = 0.0 ! ! A29 A(5,3,13) 80.5788 -DE/DX = 0.0 ! ! A30 A(8,3,12) 46.5446 -DE/DX = 0.0 ! ! A31 A(8,3,13) 44.4898 -DE/DX = 0.0 ! ! A32 A(12,3,13) 40.6813 -DE/DX = 0.0 ! ! A33 A(1,7,8) 89.7737 -DE/DX = 0.0 ! ! A34 A(1,7,9) 121.3367 -DE/DX = 0.0 ! ! A35 A(8,7,9) 117.9068 -DE/DX = 0.0 ! ! A36 A(8,7,14) 122.025 -DE/DX = 0.0 ! ! A37 A(9,7,14) 118.6717 -DE/DX = 0.0 ! ! A38 A(3,8,7) 89.8064 -DE/DX = 0.0 ! ! A39 A(3,8,10) 121.401 -DE/DX = 0.0 ! ! A40 A(7,8,10) 117.9038 -DE/DX = 0.0 ! ! A41 A(7,8,11) 122.0513 -DE/DX = 0.0 ! ! A42 A(10,8,11) 118.6673 -DE/DX = 0.0 ! ! A43 A(4,11,5) 42.3638 -DE/DX = 0.0 ! ! A44 A(4,11,8) 94.109 -DE/DX = 0.0 ! ! A45 A(4,11,12) 109.2096 -DE/DX = 0.0 ! ! A46 A(4,11,13) 88.5809 -DE/DX = 0.0 ! ! A47 A(5,11,8) 127.3689 -DE/DX = 0.0 ! ! A48 A(5,11,12) 69.4541 -DE/DX = 0.0 ! ! A49 A(5,11,13) 91.9751 -DE/DX = 0.0 ! ! A50 A(8,11,12) 120.6756 -DE/DX = 0.0 ! ! A51 A(8,11,13) 120.0143 -DE/DX = 0.0 ! ! A52 A(12,11,13) 114.4815 -DE/DX = 0.0 ! ! A53 A(2,14,6) 42.3439 -DE/DX = 0.0 ! ! A54 A(2,14,7) 127.3632 -DE/DX = 0.0 ! ! A55 A(2,14,15) 69.5282 -DE/DX = 0.0 ! ! A56 A(2,14,16) 91.9051 -DE/DX = 0.0 ! ! A57 A(6,14,7) 94.0483 -DE/DX = 0.0 ! ! A58 A(6,14,15) 109.2106 -DE/DX = 0.0 ! ! A59 A(6,14,16) 88.6349 -DE/DX = 0.0 ! ! A60 A(7,14,15) 120.6159 -DE/DX = 0.0001 ! ! A61 A(7,14,16) 120.0439 -DE/DX = 0.0 ! ! A62 A(15,14,16) 114.5203 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 154.2308 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.0857 -DE/DX = 0.0 ! ! D3 D(2,1,3,8) -123.3023 -DE/DX = 0.0 ! ! D4 D(2,1,3,11) -102.5893 -DE/DX = 0.0 ! ! D5 D(2,1,3,12) -77.3886 -DE/DX = 0.0 ! ! D6 D(2,1,3,13) -105.0447 -DE/DX = 0.0 ! ! D7 D(6,1,3,4) -0.0351 -DE/DX = 0.0 ! ! D8 D(6,1,3,5) -154.3516 -DE/DX = 0.0 ! ! D9 D(6,1,3,8) 82.4318 -DE/DX = 0.0 ! ! D10 D(6,1,3,11) 103.1449 -DE/DX = 0.0 ! ! D11 D(6,1,3,12) 128.3455 -DE/DX = 0.0 ! ! D12 D(6,1,3,13) 100.6895 -DE/DX = 0.0 ! ! D13 D(7,1,3,4) -82.4944 -DE/DX = 0.0 ! ! D14 D(7,1,3,5) 123.1891 -DE/DX = 0.0 ! ! D15 D(7,1,3,8) -0.0274 -DE/DX = 0.0 ! ! D16 D(7,1,3,11) 20.6856 -DE/DX = 0.0 ! ! D17 D(7,1,3,12) 45.8863 -DE/DX = 0.0 ! ! D18 D(7,1,3,13) 18.2302 -DE/DX = 0.0 ! ! D19 D(14,1,3,4) -103.2491 -DE/DX = 0.0 ! ! D20 D(14,1,3,5) 102.4344 -DE/DX = 0.0 ! ! D21 D(14,1,3,8) -20.7822 -DE/DX = 0.0 ! ! D22 D(14,1,3,11) -0.0692 -DE/DX = 0.0 ! ! D23 D(14,1,3,12) 25.1315 -DE/DX = 0.0 ! ! D24 D(14,1,3,13) -2.5246 -DE/DX = 0.0 ! ! D25 D(15,1,3,4) -128.4054 -DE/DX = 0.0 ! ! D26 D(15,1,3,5) 77.2781 -DE/DX = 0.0 ! ! D27 D(15,1,3,8) -45.9384 -DE/DX = 0.0 ! ! D28 D(15,1,3,11) -25.2254 -DE/DX = 0.0 ! ! D29 D(15,1,3,12) -0.0247 -DE/DX = 0.0 ! ! D30 D(15,1,3,13) -27.6808 -DE/DX = 0.0 ! ! D31 D(16,1,3,4) -100.8752 -DE/DX = 0.0 ! ! D32 D(16,1,3,5) 104.8083 -DE/DX = 0.0 ! ! D33 D(16,1,3,8) -18.4083 -DE/DX = 0.0 ! ! D34 D(16,1,3,11) 2.3047 -DE/DX = 0.0 ! ! D35 D(16,1,3,12) 27.5054 -DE/DX = 0.0 ! ! D36 D(16,1,3,13) -0.1507 -DE/DX = 0.0 ! ! D37 D(2,1,7,8) 124.7729 -DE/DX = 0.0 ! ! D38 D(2,1,7,9) -112.1635 -DE/DX = 0.0 ! ! D39 D(3,1,7,8) 0.0566 -DE/DX = 0.0 ! ! D40 D(3,1,7,9) 123.1201 -DE/DX = 0.0 ! ! D41 D(6,1,7,8) -120.1867 -DE/DX = 0.0 ! ! D42 D(6,1,7,9) 2.8769 -DE/DX = 0.0 ! ! D43 D(15,1,7,8) 102.0951 -DE/DX = 0.0 ! ! D44 D(15,1,7,9) -134.8413 -DE/DX = 0.0 ! ! D45 D(16,1,7,8) 160.3611 -DE/DX = 0.0 ! ! D46 D(16,1,7,9) -76.5754 -DE/DX = 0.0 ! ! D47 D(1,3,8,7) 0.0566 -DE/DX = 0.0 ! ! D48 D(1,3,8,10) -123.0523 -DE/DX = 0.0 ! ! D49 D(4,3,8,7) 120.3187 -DE/DX = 0.0 ! ! D50 D(4,3,8,10) -2.7902 -DE/DX = 0.0 ! ! D51 D(5,3,8,7) -124.611 -DE/DX = 0.0 ! ! D52 D(5,3,8,10) 112.2802 -DE/DX = 0.0 ! ! D53 D(12,3,8,7) -102.1369 -DE/DX = 0.0 ! ! D54 D(12,3,8,10) 134.7542 -DE/DX = 0.0 ! ! D55 D(13,3,8,7) -160.3859 -DE/DX = 0.0 ! ! D56 D(13,3,8,10) 76.5053 -DE/DX = 0.0 ! ! D57 D(1,7,8,3) -0.027 -DE/DX = 0.0 ! ! D58 D(1,7,8,10) 125.973 -DE/DX = 0.0 ! ! D59 D(1,7,8,11) -40.4425 -DE/DX = 0.0 ! ! D60 D(9,7,8,3) -125.9302 -DE/DX = 0.0 ! ! D61 D(9,7,8,10) 0.0699 -DE/DX = 0.0 ! ! D62 D(9,7,8,11) -166.3456 -DE/DX = 0.0 ! ! D63 D(14,7,8,3) 40.3941 -DE/DX = 0.0 ! ! D64 D(14,7,8,10) 166.3942 -DE/DX = 0.0 ! ! D65 D(14,7,8,11) -0.0213 -DE/DX = 0.0 ! ! D66 D(8,7,14,2) -53.4578 -DE/DX = 0.0 ! ! D67 D(8,7,14,6) -82.0293 -DE/DX = 0.0 ! ! D68 D(8,7,14,15) 33.1326 -DE/DX = 0.0 ! ! D69 D(8,7,14,16) -172.7938 -DE/DX = 0.0 ! ! D70 D(9,7,14,2) 112.766 -DE/DX = 0.0 ! ! D71 D(9,7,14,6) 84.1945 -DE/DX = 0.0 ! ! D72 D(9,7,14,15) -160.6436 -DE/DX = 0.0 ! ! D73 D(9,7,14,16) -6.5701 -DE/DX = 0.0 ! ! D74 D(7,8,11,4) 82.0682 -DE/DX = 0.0 ! ! D75 D(7,8,11,5) 53.3797 -DE/DX = 0.0 ! ! D76 D(7,8,11,12) -33.1556 -DE/DX = 0.0 ! ! D77 D(7,8,11,13) 172.8031 -DE/DX = 0.0 ! ! D78 D(10,8,11,4) -84.2476 -DE/DX = 0.0 ! ! D79 D(10,8,11,5) -112.9362 -DE/DX = 0.0 ! ! D80 D(10,8,11,12) 160.5285 -DE/DX = 0.0 ! ! D81 D(10,8,11,13) 6.4872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576669 -0.693761 -0.227799 2 1 0 2.075679 -1.237593 0.569221 3 6 0 1.577472 0.692133 -0.226869 4 1 0 1.474927 1.236035 -1.159019 5 1 0 2.075801 1.234034 0.571681 6 1 0 1.473015 -1.235949 -1.160945 7 6 0 -1.323369 -0.703211 -0.289459 8 6 0 -1.322611 0.704066 -0.289848 9 1 0 -1.871356 -1.212823 -1.080762 10 1 0 -1.870907 1.213871 -1.080800 11 6 0 -0.446692 1.437799 0.489197 12 1 0 -0.126014 1.069725 1.457092 13 1 0 -0.393250 2.517868 0.377636 14 6 0 -0.447568 -1.436973 0.489770 15 1 0 -0.126759 -1.067390 1.456921 16 1 0 -0.394968 -2.517384 0.379464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086281 0.000000 3 C 1.385894 2.146116 0.000000 4 H 2.145142 3.076776 1.084089 0.000000 5 H 2.145854 2.471628 1.086126 1.832042 0.000000 6 H 1.084193 1.832125 2.144973 2.471985 3.076712 7 C 2.900708 3.546325 3.219593 3.513868 4.006100 8 C 3.219254 4.007046 2.900791 2.977359 3.545745 9 H 3.589686 4.278101 4.031427 4.147366 4.929272 10 H 4.031433 4.930293 3.590644 3.346822 4.278739 11 C 3.025165 3.677838 2.272886 2.539675 2.532054 12 H 2.974536 3.310511 2.424905 3.071597 2.378853 13 H 3.815978 4.498422 2.753630 2.737607 2.789641 14 C 2.272621 2.532359 3.024475 3.682317 3.675374 15 H 2.424778 2.380697 2.972453 3.835924 3.306278 16 H 2.753492 2.788901 3.815646 4.466720 4.496085 6 7 8 9 10 6 H 0.000000 7 C 2.977089 0.000000 8 C 3.512548 1.407277 0.000000 9 H 3.345413 1.089107 2.145024 0.000000 10 H 4.146065 2.145046 1.089098 2.426694 0.000000 11 C 3.682007 2.441064 1.382936 3.394148 2.131531 12 H 3.837596 2.761775 2.148803 3.833660 3.083233 13 H 4.465570 3.418404 2.144557 4.269634 2.451717 14 C 2.540455 1.382979 2.440810 2.131662 3.394047 15 H 3.072607 2.148103 2.760312 3.082954 3.832262 16 H 2.739397 2.144903 3.418514 2.452317 4.270015 11 12 13 14 15 11 C 0.000000 12 H 1.084036 0.000000 13 H 1.087129 1.825858 0.000000 14 C 2.874772 2.706038 3.956803 0.000000 15 H 2.704593 2.137115 3.753658 1.083924 0.000000 16 H 3.957043 3.755125 5.035252 1.087300 1.826288 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 1.577307 -0.692345 -0.227808 2 1 0 2.076812 -1.235724 0.569211 3 6 0 1.576852 0.693549 -0.226879 4 1 0 1.473814 1.237358 -1.159029 5 1 0 2.074690 1.235902 0.571671 6 1 0 1.474146 -1.234627 -1.160955 7 6 0 -1.322720 -0.704428 -0.289469 8 6 0 -1.323241 0.702849 -0.289858 9 1 0 -1.870245 -1.214537 -1.080771 10 1 0 -1.871999 1.212156 -1.080810 11 6 0 -0.447988 1.437378 0.489188 12 1 0 -0.126975 1.069595 1.457082 13 1 0 -0.395526 2.517494 0.377627 14 6 0 -0.446254 -1.437394 0.489760 15 1 0 -0.125781 -1.067521 1.456912 16 1 0 -0.392673 -2.517757 0.379455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403119 3.4569464 2.2547005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18527 -10.18526 -10.18095 -10.18036 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73935 -0.71082 -0.61714 Alpha occ. eigenvalues -- -0.57584 -0.51484 -0.48499 -0.45843 -0.42157 Alpha occ. eigenvalues -- -0.40128 -0.39995 -0.36125 -0.35005 -0.33747 Alpha occ. eigenvalues -- -0.33504 -0.22106 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10981 0.12507 Alpha virt. eigenvalues -- 0.14392 0.14673 0.15219 0.17258 0.20357 Alpha virt. eigenvalues -- 0.20555 0.23971 0.25002 0.29354 0.32430 Alpha virt. eigenvalues -- 0.36491 0.43182 0.46594 0.50500 0.52398 Alpha virt. eigenvalues -- 0.55563 0.57715 0.58425 0.61579 0.62705 Alpha virt. eigenvalues -- 0.64313 0.65790 0.67228 0.67545 0.73020 Alpha virt. eigenvalues -- 0.74529 0.82104 0.85464 0.86439 0.86467 Alpha virt. eigenvalues -- 0.86720 0.88488 0.89383 0.93860 0.95407 Alpha virt. eigenvalues -- 0.96132 0.98973 1.00755 1.05950 1.07036 Alpha virt. eigenvalues -- 1.11154 1.16085 1.23206 1.28860 1.38665 Alpha virt. eigenvalues -- 1.39802 1.49552 1.52967 1.60914 1.61216 Alpha virt. eigenvalues -- 1.73951 1.76517 1.82997 1.92146 1.93232 Alpha virt. eigenvalues -- 1.96084 1.97567 1.99279 2.03558 2.05340 Alpha virt. eigenvalues -- 2.09039 2.13049 2.19540 2.19774 2.25204 Alpha virt. eigenvalues -- 2.27780 2.27843 2.43199 2.52860 2.57663 Alpha virt. eigenvalues -- 2.60468 2.60928 2.67152 2.70080 2.87024 Alpha virt. eigenvalues -- 3.05014 4.12009 4.22893 4.27925 4.28733 Alpha virt. eigenvalues -- 4.43244 4.53693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022837 0.376837 0.570524 -0.034287 -0.038197 0.382161 2 H 0.376837 0.570603 -0.038170 0.004826 -0.008123 -0.042378 3 C 0.570524 -0.038170 5.022866 0.382207 0.376847 -0.034310 4 H -0.034287 0.004826 0.382207 0.553246 -0.042379 -0.007937 5 H -0.038197 -0.008123 0.376847 -0.042379 0.570651 0.004832 6 H 0.382161 -0.042378 -0.034310 -0.007937 0.004832 0.553369 7 C -0.013593 0.000308 -0.022193 0.000447 0.000523 -0.002501 8 C -0.022161 0.000521 -0.013564 -0.002518 0.000310 0.000447 9 H 0.000597 -0.000044 -0.000101 -0.000006 0.000006 0.000400 10 H -0.000099 0.000006 0.000603 0.000397 -0.000044 -0.000006 11 C -0.014165 0.000868 0.090351 -0.006982 -0.008608 0.000597 12 H -0.006315 0.000430 -0.013399 0.000912 -0.002767 -0.000001 13 H 0.000936 -0.000025 -0.004583 -0.000780 0.000388 -0.000023 14 C 0.090442 -0.008612 -0.014180 0.000601 0.000864 -0.006984 15 H -0.013413 -0.002762 -0.006345 -0.000001 0.000435 0.000917 16 H -0.004585 0.000385 0.000937 -0.000024 -0.000025 -0.000779 7 8 9 10 11 12 1 C -0.013593 -0.022161 0.000597 -0.000099 -0.014165 -0.006315 2 H 0.000308 0.000521 -0.000044 0.000006 0.000868 0.000430 3 C -0.022193 -0.013564 -0.000101 0.000603 0.090351 -0.013399 4 H 0.000447 -0.002518 -0.000006 0.000397 -0.006982 0.000912 5 H 0.000523 0.000310 0.000006 -0.000044 -0.008608 -0.002767 6 H -0.002501 0.000447 0.000400 -0.000006 0.000597 -0.000001 7 C 4.788984 0.546240 0.369498 -0.045289 -0.043024 -0.013369 8 C 0.546240 4.789020 -0.045299 0.369502 0.564675 -0.029616 9 H 0.369498 -0.045299 0.617496 -0.008006 0.006655 -0.000012 10 H -0.045289 0.369502 -0.008006 0.617449 -0.059626 0.005452 11 C -0.043024 0.564675 0.006655 -0.059626 5.097668 0.370676 12 H -0.013369 -0.029616 -0.000012 0.005452 0.370676 0.564514 13 H 0.005465 -0.026887 -0.000159 -0.007317 0.362297 -0.043192 14 C 0.564733 -0.043036 -0.059636 0.006652 -0.030602 0.005814 15 H -0.029627 -0.013430 0.005459 -0.000012 0.005862 0.005133 16 H -0.026901 0.005468 -0.007312 -0.000159 0.000389 -0.000091 13 14 15 16 1 C 0.000936 0.090442 -0.013413 -0.004585 2 H -0.000025 -0.008612 -0.002762 0.000385 3 C -0.004583 -0.014180 -0.006345 0.000937 4 H -0.000780 0.000601 -0.000001 -0.000024 5 H 0.000388 0.000864 0.000435 -0.000025 6 H -0.000023 -0.006984 0.000917 -0.000779 7 C 0.005465 0.564733 -0.029627 -0.026901 8 C -0.026887 -0.043036 -0.013430 0.005468 9 H -0.000159 -0.059636 0.005459 -0.007312 10 H -0.007317 0.006652 -0.000012 -0.000159 11 C 0.362297 -0.030602 0.005862 0.000389 12 H -0.043192 0.005814 0.005133 -0.000091 13 H 0.573301 0.000390 -0.000092 -0.000007 14 C 0.000390 5.097464 0.370651 0.362295 15 H -0.000092 0.370651 0.564567 -0.043149 16 H -0.000007 0.362295 -0.043149 0.573277 Mulliken atomic charges: 1 1 C -0.297518 2 H 0.145331 3 C -0.297490 4 H 0.152278 5 H 0.145287 6 H 0.152196 7 C -0.079701 8 C -0.079671 9 H 0.120463 10 H 0.120501 11 C -0.337029 12 H 0.155832 13 H 0.140289 14 C -0.336855 15 H 0.155808 16 H 0.140280 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 3 C 0.000075 7 C 0.040763 8 C 0.040829 11 C -0.040909 14 C -0.040768 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3937 Y= 0.0008 Z= 0.0064 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6368 YY= -35.6256 ZZ= -36.7008 XY= -0.0038 XZ= 2.5902 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9824 YY= 2.0288 ZZ= 0.9536 XY= -0.0038 XZ= 2.5902 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6484 YYY= 0.0004 ZZZ= 0.1714 XYY= 1.1186 XXY= -0.0044 XXZ= -1.8808 XZZ= 1.1890 YZZ= 0.0054 YYZ= -1.1657 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3427 YYYY= -313.6034 ZZZZ= -102.5646 XXXY= -0.0390 XXXZ= 16.8297 YYYX= -0.0109 YYYZ= -0.0133 ZZZX= 2.7356 ZZZY= 0.0107 XXYY= -122.3165 XXZZ= -82.8378 YYZZ= -71.9654 XXYZ= -0.0027 YYXZ= 4.1467 ZZXY= 0.0044 N-N= 2.239693151522D+02 E-N=-9.900636482164D+02 KE= 2.321604238253D+02 1\1\GINC-CX1-14-33-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\31-Oct-2012 \0\\# opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity\\Tit le Card Required\\0,1\C,1.5766687137,-0.6937606576,-0.2277988707\H,2.0 756794611,-1.237593086,0.5692209258\C,1.5774716645,0.6921332143,-0.226 8691809\H,1.4749268063,1.2360348473,-1.1590192667\H,2.0758012907,1.234 0335305,0.5716807153\H,1.4730153889,-1.2359488546,-1.1609450907\C,-1.3 233686856,-0.7032111525,-0.2894593263\C,-1.3226114411,0.7040659917,-0. 2898484926\H,-1.8713563233,-1.2128232439,-1.0807616183\H,-1.870907189, 1.2138709412,-1.0808002837\C,-0.4466924933,1.4377994246,0.4891970512\H ,-0.1260138033,1.0697249411,1.4570919217\H,-0.3932497329,2.5178677,0.3 7763634\C,-0.447568245,-1.4369726618,0.4897697924\H,-0.1267592948,-1.0 673904153,1.4569211203\H,-0.3949681168,-2.5173835191,0.3794642633\\Ver sion=EM64L-G09RevC.01\State=1-A\HF=-234.5438963\RMSD=1.618e-09\RMSF=4. 676e-05\Dipole=0.1548929,0.0001763,0.002523\Quadrupole=-2.2173495,1.50 83739,0.7089756,0.0005935,1.9257312,-0.0005725\PG=C01 [X(C6H10)]\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 3 minutes 1.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 15:54:46 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5766687137,-0.6937606576,-0.2277988707 H,0,2.0756794611,-1.237593086,0.5692209258 C,0,1.5774716645,0.6921332143,-0.2268691809 H,0,1.4749268063,1.2360348473,-1.1590192667 H,0,2.0758012907,1.2340335305,0.5716807153 H,0,1.4730153889,-1.2359488546,-1.1609450907 C,0,-1.3233686856,-0.7032111525,-0.2894593263 C,0,-1.3226114411,0.7040659917,-0.2898484926 H,0,-1.8713563233,-1.2128232439,-1.0807616183 H,0,-1.870907189,1.2138709412,-1.0808002837 C,0,-0.4466924933,1.4377994246,0.4891970512 H,0,-0.1260138033,1.0697249411,1.4570919217 H,0,-0.3932497329,2.5178677,0.37763634 C,0,-0.447568245,-1.4369726618,0.4897697924 H,0,-0.1267592948,-1.0673904153,1.4569211203 H,0,-0.3949681168,-2.5173835191,0.3794642633 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3859 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.9007 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.2726 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4248 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7535 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.5324 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0841 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(3,8) 2.9008 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.2729 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4249 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.7536 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.5397 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.5321 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.5405 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.4073 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(7,14) 1.383 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.3829 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.0871 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0839 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.992 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.154 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 118.2445 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 74.6802 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 80.5348 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 120.0475 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 90.2207 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 109.107 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 98.8605 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 131.4955 calculate D2E/DX2 analytically ! ! A11 A(6,1,7) 83.3671 calculate D2E/DX2 analytically ! ! A12 A(6,1,15) 116.9863 calculate D2E/DX2 analytically ! ! A13 A(6,1,16) 77.8868 calculate D2E/DX2 analytically ! ! A14 A(7,1,15) 46.5217 calculate D2E/DX2 analytically ! ! A15 A(7,1,16) 44.4916 calculate D2E/DX2 analytically ! ! A16 A(15,1,16) 40.6842 calculate D2E/DX2 analytically ! ! A17 A(1,3,4) 120.0716 calculate D2E/DX2 analytically ! ! A18 A(1,3,5) 119.9794 calculate D2E/DX2 analytically ! ! A19 A(1,3,8) 90.2017 calculate D2E/DX2 analytically ! ! A20 A(1,3,11) 109.1332 calculate D2E/DX2 analytically ! ! A21 A(1,3,12) 98.9616 calculate D2E/DX2 analytically ! ! A22 A(1,3,13) 131.5108 calculate D2E/DX2 analytically ! ! A23 A(4,3,5) 115.1673 calculate D2E/DX2 analytically ! ! A24 A(4,3,8) 83.3791 calculate D2E/DX2 analytically ! ! A25 A(4,3,12) 116.9069 calculate D2E/DX2 analytically ! ! A26 A(4,3,13) 77.7848 calculate D2E/DX2 analytically ! ! A27 A(5,3,8) 118.204 calculate D2E/DX2 analytically ! ! A28 A(5,3,12) 74.5766 calculate D2E/DX2 analytically ! ! A29 A(5,3,13) 80.5699 calculate D2E/DX2 analytically ! ! A30 A(8,3,12) 46.5369 calculate D2E/DX2 analytically ! ! A31 A(8,3,13) 44.4822 calculate D2E/DX2 analytically ! ! A32 A(12,3,13) 40.6716 calculate D2E/DX2 analytically ! ! A33 A(1,7,8) 89.7828 calculate D2E/DX2 analytically ! ! A34 A(1,7,9) 121.3326 calculate D2E/DX2 analytically ! ! A35 A(8,7,9) 117.9037 calculate D2E/DX2 analytically ! ! A36 A(8,7,14) 122.0312 calculate D2E/DX2 analytically ! ! A37 A(9,7,14) 118.6688 calculate D2E/DX2 analytically ! ! A38 A(3,8,7) 89.7948 calculate D2E/DX2 analytically ! ! A39 A(3,8,10) 121.4001 calculate D2E/DX2 analytically ! ! A40 A(7,8,10) 117.9064 calculate D2E/DX2 analytically ! ! A41 A(7,8,11) 122.056 calculate D2E/DX2 analytically ! ! A42 A(10,8,11) 118.661 calculate D2E/DX2 analytically ! ! A43 A(4,11,5) 42.3507 calculate D2E/DX2 analytically ! ! A44 A(4,11,8) 94.0999 calculate D2E/DX2 analytically ! ! A45 A(4,11,12) 109.187 calculate D2E/DX2 analytically ! ! A46 A(4,11,13) 88.5751 calculate D2E/DX2 analytically ! ! A47 A(5,11,8) 127.3469 calculate D2E/DX2 analytically ! ! A48 A(5,11,12) 69.4446 calculate D2E/DX2 analytically ! ! A49 A(5,11,13) 91.9668 calculate D2E/DX2 analytically ! ! A50 A(8,11,12) 120.6766 calculate D2E/DX2 analytically ! ! A51 A(8,11,13) 120.0294 calculate D2E/DX2 analytically ! ! A52 A(12,11,13) 114.4827 calculate D2E/DX2 analytically ! ! A53 A(2,14,6) 42.3432 calculate D2E/DX2 analytically ! ! A54 A(2,14,7) 127.3655 calculate D2E/DX2 analytically ! ! A55 A(2,14,15) 69.5283 calculate D2E/DX2 analytically ! ! A56 A(2,14,16) 91.9034 calculate D2E/DX2 analytically ! ! A57 A(6,14,7) 94.0519 calculate D2E/DX2 analytically ! ! A58 A(6,14,15) 109.2103 calculate D2E/DX2 analytically ! ! A59 A(6,14,16) 88.6326 calculate D2E/DX2 analytically ! ! A60 A(7,14,15) 120.6149 calculate D2E/DX2 analytically ! ! A61 A(7,14,16) 120.0449 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 114.5198 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 154.2395 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.0935 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,8) -123.2992 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,11) -102.5897 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,12) -77.3932 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,13) -105.0431 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,4) -0.0273 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,5) -154.3603 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,8) 82.434 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,11) 103.1435 calculate D2E/DX2 analytically ! ! D11 D(6,1,3,12) 128.34 calculate D2E/DX2 analytically ! ! D12 D(6,1,3,13) 100.6901 calculate D2E/DX2 analytically ! ! D13 D(7,1,3,4) -82.4876 calculate D2E/DX2 analytically ! ! D14 D(7,1,3,5) 123.1793 calculate D2E/DX2 analytically ! ! D15 D(7,1,3,8) -0.0263 calculate D2E/DX2 analytically ! ! D16 D(7,1,3,11) 20.6832 calculate D2E/DX2 analytically ! ! D17 D(7,1,3,12) 45.8797 calculate D2E/DX2 analytically ! ! D18 D(7,1,3,13) 18.2298 calculate D2E/DX2 analytically ! ! D19 D(14,1,3,4) -103.2407 calculate D2E/DX2 analytically ! ! D20 D(14,1,3,5) 102.4262 calculate D2E/DX2 analytically ! ! D21 D(14,1,3,8) -20.7794 calculate D2E/DX2 analytically ! ! D22 D(14,1,3,11) -0.0699 calculate D2E/DX2 analytically ! ! D23 D(14,1,3,12) 25.1266 calculate D2E/DX2 analytically ! ! D24 D(14,1,3,13) -2.5233 calculate D2E/DX2 analytically ! ! D25 D(15,1,3,4) -128.3971 calculate D2E/DX2 analytically ! ! D26 D(15,1,3,5) 77.2699 calculate D2E/DX2 analytically ! ! D27 D(15,1,3,8) -45.9357 calculate D2E/DX2 analytically ! ! D28 D(15,1,3,11) -25.2263 calculate D2E/DX2 analytically ! ! D29 D(15,1,3,12) -0.0298 calculate D2E/DX2 analytically ! ! D30 D(15,1,3,13) -27.6796 calculate D2E/DX2 analytically ! ! D31 D(16,1,3,4) -100.8654 calculate D2E/DX2 analytically ! ! D32 D(16,1,3,5) 104.8015 calculate D2E/DX2 analytically ! ! D33 D(16,1,3,8) -18.4041 calculate D2E/DX2 analytically ! ! D34 D(16,1,3,11) 2.3053 calculate D2E/DX2 analytically ! ! D35 D(16,1,3,12) 27.5018 calculate D2E/DX2 analytically ! ! D36 D(16,1,3,13) -0.148 calculate D2E/DX2 analytically ! ! D37 D(2,1,7,8) 124.7705 calculate D2E/DX2 analytically ! ! D38 D(2,1,7,9) -112.1648 calculate D2E/DX2 analytically ! ! D39 D(3,1,7,8) 0.0542 calculate D2E/DX2 analytically ! ! D40 D(3,1,7,9) 123.119 calculate D2E/DX2 analytically ! ! D41 D(6,1,7,8) -120.1874 calculate D2E/DX2 analytically ! ! D42 D(6,1,7,9) 2.8774 calculate D2E/DX2 analytically ! ! D43 D(15,1,7,8) 102.0955 calculate D2E/DX2 analytically ! ! D44 D(15,1,7,9) -134.8397 calculate D2E/DX2 analytically ! ! D45 D(16,1,7,8) 160.362 calculate D2E/DX2 analytically ! ! D46 D(16,1,7,9) -76.5733 calculate D2E/DX2 analytically ! ! D47 D(1,3,8,7) 0.0542 calculate D2E/DX2 analytically ! ! D48 D(1,3,8,10) -123.049 calculate D2E/DX2 analytically ! ! D49 D(4,3,8,7) 120.3219 calculate D2E/DX2 analytically ! ! D50 D(4,3,8,10) -2.7813 calculate D2E/DX2 analytically ! ! D51 D(5,3,8,7) -124.6193 calculate D2E/DX2 analytically ! ! D52 D(5,3,8,10) 112.2775 calculate D2E/DX2 analytically ! ! D53 D(12,3,8,7) -102.1433 calculate D2E/DX2 analytically ! ! D54 D(12,3,8,10) 134.7535 calculate D2E/DX2 analytically ! ! D55 D(13,3,8,7) -160.3861 calculate D2E/DX2 analytically ! ! D56 D(13,3,8,10) 76.5107 calculate D2E/DX2 analytically ! ! D57 D(1,7,8,3) -0.0259 calculate D2E/DX2 analytically ! ! D58 D(1,7,8,10) 125.9664 calculate D2E/DX2 analytically ! ! D59 D(1,7,8,11) -40.4522 calculate D2E/DX2 analytically ! ! D60 D(9,7,8,3) -125.9289 calculate D2E/DX2 analytically ! ! D61 D(9,7,8,10) 0.0634 calculate D2E/DX2 analytically ! ! D62 D(9,7,8,11) -166.3552 calculate D2E/DX2 analytically ! ! D63 D(14,7,8,3) 40.3963 calculate D2E/DX2 analytically ! ! D64 D(14,7,8,10) 166.3886 calculate D2E/DX2 analytically ! ! D65 D(14,7,8,11) -0.0299 calculate D2E/DX2 analytically ! ! D66 D(8,7,14,2) -53.4613 calculate D2E/DX2 analytically ! ! D67 D(8,7,14,6) -82.0341 calculate D2E/DX2 analytically ! ! D68 D(8,7,14,15) 33.1297 calculate D2E/DX2 analytically ! ! D69 D(8,7,14,16) -172.7981 calculate D2E/DX2 analytically ! ! D70 D(9,7,14,2) 112.7634 calculate D2E/DX2 analytically ! ! D71 D(9,7,14,6) 84.1907 calculate D2E/DX2 analytically ! ! D72 D(9,7,14,15) -160.6456 calculate D2E/DX2 analytically ! ! D73 D(9,7,14,16) -6.5734 calculate D2E/DX2 analytically ! ! D74 D(7,8,11,4) 82.058 calculate D2E/DX2 analytically ! ! D75 D(7,8,11,5) 53.3785 calculate D2E/DX2 analytically ! ! D76 D(7,8,11,12) -33.1324 calculate D2E/DX2 analytically ! ! D77 D(7,8,11,13) 172.7821 calculate D2E/DX2 analytically ! ! D78 D(10,8,11,4) -84.2621 calculate D2E/DX2 analytically ! ! D79 D(10,8,11,5) -112.9416 calculate D2E/DX2 analytically ! ! D80 D(10,8,11,12) 160.5475 calculate D2E/DX2 analytically ! ! D81 D(10,8,11,13) 6.462 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 1.576669 -0.693761 -0.227799 2 1 0 2.075679 -1.237593 0.569221 3 6 0 1.577472 0.692133 -0.226869 4 1 0 1.474927 1.236035 -1.159019 5 1 0 2.075801 1.234034 0.571681 6 1 0 1.473015 -1.235949 -1.160945 7 6 0 -1.323369 -0.703211 -0.289459 8 6 0 -1.322611 0.704066 -0.289848 9 1 0 -1.871356 -1.212823 -1.080762 10 1 0 -1.870907 1.213871 -1.080800 11 6 0 -0.446692 1.437799 0.489197 12 1 0 -0.126014 1.069725 1.457092 13 1 0 -0.393250 2.517868 0.377636 14 6 0 -0.447568 -1.436973 0.489770 15 1 0 -0.126759 -1.067390 1.456921 16 1 0 -0.394968 -2.517384 0.379464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086281 0.000000 3 C 1.385894 2.146116 0.000000 4 H 2.145142 3.076776 1.084089 0.000000 5 H 2.145854 2.471628 1.086126 1.832042 0.000000 6 H 1.084193 1.832125 2.144973 2.471985 3.076712 7 C 2.900708 3.546325 3.219593 3.513868 4.006100 8 C 3.219254 4.007046 2.900791 2.977359 3.545745 9 H 3.589686 4.278101 4.031427 4.147366 4.929272 10 H 4.031433 4.930293 3.590644 3.346822 4.278739 11 C 3.025165 3.677838 2.272886 2.539675 2.532054 12 H 2.974536 3.310511 2.424905 3.071597 2.378853 13 H 3.815978 4.498422 2.753630 2.737607 2.789641 14 C 2.272621 2.532359 3.024475 3.682317 3.675374 15 H 2.424778 2.380697 2.972453 3.835924 3.306278 16 H 2.753492 2.788901 3.815646 4.466720 4.496085 6 7 8 9 10 6 H 0.000000 7 C 2.977089 0.000000 8 C 3.512548 1.407277 0.000000 9 H 3.345413 1.089107 2.145024 0.000000 10 H 4.146065 2.145046 1.089098 2.426694 0.000000 11 C 3.682007 2.441064 1.382936 3.394148 2.131531 12 H 3.837596 2.761775 2.148803 3.833660 3.083233 13 H 4.465570 3.418404 2.144557 4.269634 2.451717 14 C 2.540455 1.382979 2.440810 2.131662 3.394047 15 H 3.072607 2.148103 2.760312 3.082954 3.832262 16 H 2.739397 2.144903 3.418514 2.452317 4.270015 11 12 13 14 15 11 C 0.000000 12 H 1.084036 0.000000 13 H 1.087129 1.825858 0.000000 14 C 2.874772 2.706038 3.956803 0.000000 15 H 2.704593 2.137115 3.753658 1.083924 0.000000 16 H 3.957043 3.755125 5.035252 1.087300 1.826288 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 1.577307 -0.692345 -0.227808 2 1 0 2.076812 -1.235724 0.569211 3 6 0 1.576852 0.693549 -0.226879 4 1 0 1.473814 1.237358 -1.159029 5 1 0 2.074690 1.235902 0.571671 6 1 0 1.474146 -1.234627 -1.160955 7 6 0 -1.322720 -0.704428 -0.289469 8 6 0 -1.323241 0.702849 -0.289858 9 1 0 -1.870245 -1.214537 -1.080771 10 1 0 -1.871999 1.212156 -1.080810 11 6 0 -0.447988 1.437378 0.489188 12 1 0 -0.126975 1.069595 1.457082 13 1 0 -0.395526 2.517494 0.377627 14 6 0 -0.446254 -1.437394 0.489760 15 1 0 -0.125781 -1.067521 1.456912 16 1 0 -0.392673 -2.517757 0.379455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403119 3.4569464 2.2547005 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9693151522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19757947. SCF Done: E(RB3LYP) = -234.543896322 A.U. after 1 cycles Convg = 0.4778D-09 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-14 2.06D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.11 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18527 -10.18526 -10.18095 -10.18036 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73935 -0.71082 -0.61714 Alpha occ. eigenvalues -- -0.57584 -0.51484 -0.48499 -0.45843 -0.42157 Alpha occ. eigenvalues -- -0.40128 -0.39995 -0.36125 -0.35005 -0.33747 Alpha occ. eigenvalues -- -0.33504 -0.22106 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10981 0.12507 Alpha virt. eigenvalues -- 0.14392 0.14673 0.15219 0.17258 0.20357 Alpha virt. eigenvalues -- 0.20555 0.23971 0.25002 0.29354 0.32430 Alpha virt. eigenvalues -- 0.36491 0.43182 0.46594 0.50500 0.52398 Alpha virt. eigenvalues -- 0.55563 0.57715 0.58425 0.61579 0.62705 Alpha virt. eigenvalues -- 0.64313 0.65790 0.67228 0.67545 0.73020 Alpha virt. eigenvalues -- 0.74529 0.82104 0.85464 0.86439 0.86467 Alpha virt. eigenvalues -- 0.86720 0.88488 0.89383 0.93860 0.95407 Alpha virt. eigenvalues -- 0.96132 0.98973 1.00755 1.05950 1.07036 Alpha virt. eigenvalues -- 1.11154 1.16085 1.23206 1.28860 1.38665 Alpha virt. eigenvalues -- 1.39802 1.49552 1.52967 1.60914 1.61216 Alpha virt. eigenvalues -- 1.73951 1.76517 1.82997 1.92146 1.93232 Alpha virt. eigenvalues -- 1.96084 1.97567 1.99279 2.03558 2.05340 Alpha virt. eigenvalues -- 2.09039 2.13049 2.19540 2.19774 2.25204 Alpha virt. eigenvalues -- 2.27780 2.27843 2.43199 2.52860 2.57663 Alpha virt. eigenvalues -- 2.60468 2.60928 2.67152 2.70080 2.87024 Alpha virt. eigenvalues -- 3.05014 4.12009 4.22893 4.27925 4.28733 Alpha virt. eigenvalues -- 4.43244 4.53693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022837 0.376837 0.570524 -0.034287 -0.038197 0.382161 2 H 0.376837 0.570603 -0.038170 0.004826 -0.008123 -0.042378 3 C 0.570524 -0.038170 5.022866 0.382207 0.376847 -0.034310 4 H -0.034287 0.004826 0.382207 0.553246 -0.042379 -0.007937 5 H -0.038197 -0.008123 0.376847 -0.042379 0.570651 0.004832 6 H 0.382161 -0.042378 -0.034310 -0.007937 0.004832 0.553369 7 C -0.013593 0.000308 -0.022193 0.000447 0.000523 -0.002501 8 C -0.022161 0.000521 -0.013564 -0.002518 0.000310 0.000447 9 H 0.000597 -0.000044 -0.000101 -0.000006 0.000006 0.000400 10 H -0.000099 0.000006 0.000603 0.000397 -0.000044 -0.000006 11 C -0.014165 0.000868 0.090351 -0.006982 -0.008608 0.000597 12 H -0.006315 0.000430 -0.013399 0.000912 -0.002767 -0.000001 13 H 0.000936 -0.000025 -0.004583 -0.000780 0.000388 -0.000023 14 C 0.090442 -0.008612 -0.014180 0.000601 0.000864 -0.006984 15 H -0.013413 -0.002762 -0.006345 -0.000001 0.000435 0.000917 16 H -0.004585 0.000385 0.000937 -0.000024 -0.000025 -0.000779 7 8 9 10 11 12 1 C -0.013593 -0.022161 0.000597 -0.000099 -0.014165 -0.006315 2 H 0.000308 0.000521 -0.000044 0.000006 0.000868 0.000430 3 C -0.022193 -0.013564 -0.000101 0.000603 0.090351 -0.013399 4 H 0.000447 -0.002518 -0.000006 0.000397 -0.006982 0.000912 5 H 0.000523 0.000310 0.000006 -0.000044 -0.008608 -0.002767 6 H -0.002501 0.000447 0.000400 -0.000006 0.000597 -0.000001 7 C 4.788984 0.546240 0.369498 -0.045289 -0.043024 -0.013369 8 C 0.546240 4.789020 -0.045299 0.369502 0.564675 -0.029616 9 H 0.369498 -0.045299 0.617496 -0.008006 0.006655 -0.000012 10 H -0.045289 0.369502 -0.008006 0.617449 -0.059626 0.005452 11 C -0.043024 0.564675 0.006655 -0.059626 5.097668 0.370676 12 H -0.013369 -0.029616 -0.000012 0.005452 0.370676 0.564514 13 H 0.005465 -0.026887 -0.000159 -0.007317 0.362297 -0.043192 14 C 0.564733 -0.043036 -0.059636 0.006652 -0.030602 0.005814 15 H -0.029627 -0.013430 0.005459 -0.000012 0.005862 0.005133 16 H -0.026901 0.005468 -0.007312 -0.000159 0.000389 -0.000091 13 14 15 16 1 C 0.000936 0.090442 -0.013413 -0.004585 2 H -0.000025 -0.008612 -0.002762 0.000385 3 C -0.004583 -0.014180 -0.006345 0.000937 4 H -0.000780 0.000601 -0.000001 -0.000024 5 H 0.000388 0.000864 0.000435 -0.000025 6 H -0.000023 -0.006984 0.000917 -0.000779 7 C 0.005465 0.564733 -0.029627 -0.026901 8 C -0.026887 -0.043036 -0.013430 0.005468 9 H -0.000159 -0.059636 0.005459 -0.007312 10 H -0.007317 0.006652 -0.000012 -0.000159 11 C 0.362297 -0.030602 0.005862 0.000389 12 H -0.043192 0.005814 0.005133 -0.000091 13 H 0.573301 0.000390 -0.000092 -0.000007 14 C 0.000390 5.097464 0.370651 0.362295 15 H -0.000092 0.370651 0.564567 -0.043149 16 H -0.000007 0.362295 -0.043149 0.573277 Mulliken atomic charges: 1 1 C -0.297518 2 H 0.145331 3 C -0.297490 4 H 0.152278 5 H 0.145287 6 H 0.152196 7 C -0.079701 8 C -0.079671 9 H 0.120463 10 H 0.120501 11 C -0.337029 12 H 0.155832 13 H 0.140289 14 C -0.336855 15 H 0.155808 16 H 0.140280 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 3 C 0.000075 7 C 0.040763 8 C 0.040829 11 C -0.040909 14 C -0.040768 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.008271 2 H 0.004402 3 C -0.008524 4 H -0.004962 5 H 0.004342 6 H -0.005154 7 C -0.060754 8 C -0.060309 9 H 0.005089 10 H 0.005022 11 C 0.066700 12 H -0.004369 13 H 0.002125 14 C 0.066938 15 H -0.004487 16 H 0.002212 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009023 2 H 0.000000 3 C -0.009144 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.055665 8 C -0.055287 9 H 0.000000 10 H 0.000000 11 C 0.064456 12 H 0.000000 13 H 0.000000 14 C 0.064663 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3937 Y= 0.0008 Z= 0.0064 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6368 YY= -35.6256 ZZ= -36.7008 XY= -0.0038 XZ= 2.5902 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9824 YY= 2.0288 ZZ= 0.9536 XY= -0.0038 XZ= 2.5902 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6484 YYY= 0.0004 ZZZ= 0.1714 XYY= 1.1186 XXY= -0.0044 XXZ= -1.8808 XZZ= 1.1890 YZZ= 0.0054 YYZ= -1.1657 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3427 YYYY= -313.6034 ZZZZ= -102.5646 XXXY= -0.0390 XXXZ= 16.8297 YYYX= -0.0109 YYYZ= -0.0133 ZZZX= 2.7356 ZZZY= 0.0107 XXYY= -122.3165 XXZZ= -82.8378 YYZZ= -71.9654 XXYZ= -0.0027 YYXZ= 4.1467 ZZXY= 0.0044 N-N= 2.239693151522D+02 E-N=-9.900636479663D+02 KE= 2.321604237484D+02 Exact polarizability: 76.076 -0.006 80.749 6.791 0.007 50.519 Approx polarizability: 130.565 -0.002 137.856 12.386 0.015 74.207 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 --- -524.5083 -9.2890 -0.0005 -0.0004 -0.0003 7.7073 Low frequencies --- 19.4184 135.4074 203.8061 ****** 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 -- -524.5080 135.3477 203.7920 Red. masses -- 8.2374 2.1632 3.9576 Frc consts -- 1.3352 0.0233 0.0968 IR Inten -- 5.7955 0.7172 1.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.10 -0.12 0.09 0.05 0.16 0.06 0.16 -0.12 2 1 -0.09 -0.05 0.06 0.06 0.29 0.35 0.04 0.03 -0.20 3 6 0.38 -0.10 -0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 4 1 -0.13 0.04 0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 5 1 -0.09 0.05 0.06 -0.06 0.29 -0.35 -0.04 0.02 0.20 6 1 -0.13 -0.04 0.02 0.20 -0.20 0.29 -0.08 0.29 -0.18 7 6 -0.01 -0.07 0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 8 6 -0.01 0.07 0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 9 1 0.09 0.01 -0.09 -0.03 0.09 -0.08 -0.21 -0.04 0.13 10 1 0.09 -0.01 -0.09 0.03 0.09 0.08 0.20 -0.04 -0.13 11 6 -0.36 0.12 0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 12 1 0.18 -0.03 -0.14 0.10 -0.13 0.02 0.00 -0.07 -0.01 13 1 -0.24 0.10 0.06 0.10 -0.05 0.13 0.31 -0.13 -0.15 14 6 -0.36 -0.12 0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 15 1 0.18 0.03 -0.14 -0.10 -0.13 -0.02 0.00 -0.07 0.01 16 1 -0.24 -0.10 0.06 -0.10 -0.06 -0.13 -0.31 -0.13 0.15 4 5 6 A A A Frequencies -- 284.2800 376.8023 404.4782 Red. masses -- 2.7206 2.5718 2.8896 Frc consts -- 0.1295 0.2151 0.2785 IR Inten -- 0.3311 0.1086 2.3354 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 2 1 -0.01 0.00 0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.06 3 6 0.10 0.00 0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 4 1 0.27 -0.01 0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 5 1 -0.01 0.00 0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.07 6 1 0.27 0.01 0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 7 6 -0.16 0.00 0.09 0.10 0.00 0.05 -0.02 0.06 0.05 8 6 -0.16 0.00 0.09 0.10 0.00 0.05 0.02 0.06 -0.05 9 1 -0.37 0.03 0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 10 1 -0.37 -0.03 0.22 0.15 -0.12 -0.06 0.15 0.02 -0.16 11 6 0.05 0.04 -0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 12 1 0.14 0.14 -0.15 0.00 0.47 0.06 -0.29 0.09 0.13 13 1 0.03 0.03 -0.28 -0.06 0.20 -0.33 0.12 0.02 -0.07 14 6 0.05 -0.04 -0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 15 1 0.14 -0.14 -0.15 0.01 -0.47 0.06 0.29 0.09 -0.13 16 1 0.03 -0.03 -0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 7 8 9 A A A Frequencies -- 490.3257 591.0432 623.3079 Red. masses -- 2.5096 2.0011 1.0935 Frc consts -- 0.3555 0.4119 0.2503 IR Inten -- 0.6142 0.0129 1.6096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 2 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 0.44 -0.06 -0.24 3 6 0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 4 1 0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 -0.06 0.07 5 1 0.08 0.06 -0.07 -0.02 -0.01 0.02 0.45 0.06 -0.24 6 1 -0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 0.06 0.07 7 6 -0.14 0.00 0.14 0.10 0.11 0.11 -0.02 0.00 -0.01 8 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 -0.02 0.00 -0.01 9 1 -0.40 -0.04 0.34 0.21 0.02 0.10 -0.04 -0.01 0.00 10 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 -0.04 0.01 0.00 11 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 -0.02 12 1 -0.31 -0.09 0.14 -0.07 -0.48 -0.21 -0.02 0.02 0.00 13 1 0.06 -0.03 0.09 0.12 -0.04 0.33 0.02 -0.01 -0.06 14 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 -0.02 15 1 0.31 -0.09 -0.14 0.08 -0.47 0.21 -0.02 -0.02 0.00 16 1 -0.06 -0.03 -0.09 -0.13 -0.04 -0.33 0.02 0.01 -0.06 10 11 12 A A A Frequencies -- 696.5497 782.2450 814.9085 Red. masses -- 1.2071 1.5041 1.1176 Frc consts -- 0.3451 0.5423 0.4373 IR Inten -- 24.2056 0.5048 0.1705 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.02 0.04 0.02 2 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 -0.34 -0.14 0.09 3 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.02 4 1 0.02 0.00 -0.01 -0.02 0.02 0.03 -0.33 -0.05 0.06 5 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 -0.34 0.14 0.09 6 1 0.02 0.00 -0.01 0.02 0.01 -0.03 -0.33 0.05 0.06 7 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 0.02 -0.03 0.01 8 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 0.02 0.03 0.01 9 1 0.37 0.05 -0.29 0.12 0.02 -0.14 0.03 -0.02 0.01 10 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 0.03 0.02 0.01 11 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 -0.01 -0.02 12 1 -0.19 0.11 0.14 0.30 -0.13 -0.18 0.31 -0.15 -0.19 13 1 0.33 -0.09 -0.28 -0.42 0.10 0.31 0.27 -0.04 -0.06 14 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 0.01 -0.02 15 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 0.31 0.15 -0.19 16 1 0.32 0.09 -0.28 0.42 0.10 -0.31 0.27 0.04 -0.06 13 14 15 A A A Frequencies -- 854.8916 909.9478 951.5040 Red. masses -- 1.0297 1.1534 1.3776 Frc consts -- 0.4434 0.5627 0.7349 IR Inten -- 0.2475 13.7876 17.0366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.07 0.01 -0.02 -0.02 -0.01 0.01 2 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 3 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 4 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 5 1 0.12 -0.43 0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 6 1 -0.08 -0.43 0.24 -0.36 -0.12 0.11 0.09 0.04 -0.03 7 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 8 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 9 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.22 0.10 -0.27 10 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 11 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 12 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 13 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.42 14 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 15 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 16 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 16 17 18 A A A Frequencies -- 971.2775 984.2884 992.3303 Red. masses -- 1.2863 1.3200 1.1311 Frc consts -- 0.7150 0.7535 0.6562 IR Inten -- 0.1599 2.8409 1.9307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.00 0.04 2 1 0.05 0.01 -0.03 0.38 0.07 -0.17 0.30 -0.05 -0.16 3 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.00 -0.04 4 1 0.11 -0.04 -0.05 -0.07 0.07 0.03 0.53 0.00 -0.11 5 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 -0.30 -0.05 0.16 6 1 0.10 0.04 -0.04 0.07 0.07 -0.03 -0.53 0.00 0.11 7 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 -0.01 8 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 0.01 9 1 -0.30 -0.07 0.16 -0.25 -0.04 0.18 -0.12 0.01 0.07 10 1 -0.31 0.07 0.16 0.25 -0.03 -0.18 0.12 0.00 -0.07 11 6 -0.02 0.07 0.05 0.06 0.00 -0.04 -0.03 0.01 0.02 12 1 -0.20 -0.06 0.07 -0.23 0.02 0.07 0.18 -0.05 -0.08 13 1 0.55 0.03 -0.01 -0.32 0.04 0.19 0.14 -0.01 -0.05 14 6 -0.01 -0.06 0.05 -0.06 -0.01 0.04 0.03 0.01 -0.02 15 1 -0.20 0.06 0.07 0.22 0.02 -0.07 -0.18 -0.05 0.07 16 1 0.54 -0.03 -0.01 0.33 0.04 -0.19 -0.14 -0.01 0.05 19 20 21 A A A Frequencies -- 1010.6658 1016.7734 1110.2861 Red. masses -- 1.1860 1.1255 1.6497 Frc consts -- 0.7137 0.6856 1.1982 IR Inten -- 27.9614 5.3836 1.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 0.01 0.00 2 1 -0.28 -0.09 0.11 -0.22 -0.02 0.10 0.08 0.04 -0.03 3 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 -0.01 0.00 4 1 -0.30 0.13 0.09 -0.13 -0.02 0.03 0.05 -0.04 -0.02 5 1 -0.27 0.09 0.11 0.22 -0.02 -0.10 0.08 -0.04 -0.03 6 1 -0.30 -0.13 0.09 0.13 -0.02 -0.03 0.05 0.04 -0.02 7 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 0.08 0.10 0.07 8 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 0.08 -0.10 0.07 9 1 -0.08 0.07 0.01 -0.39 -0.08 0.31 -0.16 0.55 -0.04 10 1 -0.08 -0.07 0.01 0.39 -0.08 -0.31 -0.16 -0.55 -0.04 11 6 0.06 0.02 -0.03 -0.02 0.02 0.00 -0.07 -0.03 -0.05 12 1 -0.45 -0.02 0.13 0.34 -0.11 -0.18 -0.18 -0.25 -0.10 13 1 -0.09 0.06 0.19 -0.01 0.03 0.08 0.15 -0.05 -0.01 14 6 0.06 -0.02 -0.03 0.02 0.02 0.00 -0.07 0.03 -0.05 15 1 -0.45 0.01 0.14 -0.34 -0.11 0.18 -0.18 0.25 -0.10 16 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 0.15 0.05 -0.02 22 23 24 A A A Frequencies -- 1114.5397 1255.3500 1260.6787 Red. masses -- 1.5299 1.4110 1.7931 Frc consts -- 1.1197 1.3101 1.6791 IR Inten -- 0.5004 0.0400 0.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.01 2 1 -0.01 -0.01 0.00 -0.14 -0.46 -0.08 0.07 0.36 0.06 3 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 4 1 0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.36 -0.10 5 1 0.01 -0.01 0.00 0.14 -0.45 0.08 0.07 -0.37 0.06 6 1 -0.01 0.00 0.00 0.09 0.44 -0.14 0.00 0.37 -0.10 7 6 0.02 0.08 0.05 0.01 0.00 0.02 0.04 -0.04 0.04 8 6 -0.02 0.08 -0.04 -0.01 0.00 -0.02 0.04 0.04 0.04 9 1 -0.13 0.32 -0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 10 1 0.12 0.32 0.01 -0.06 -0.10 -0.05 0.09 0.26 0.15 11 6 -0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 12 1 0.22 0.21 0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 13 1 -0.38 -0.13 -0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 14 6 0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 15 1 -0.22 0.21 -0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 16 1 0.39 -0.13 0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 25 26 27 A A A Frequencies -- 1281.4962 1327.0732 1454.9078 Red. masses -- 1.4704 1.5028 1.2171 Frc consts -- 1.4227 1.5593 1.5180 IR Inten -- 0.2777 1.5220 0.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.09 0.00 0.00 0.00 0.00 2 1 -0.08 -0.12 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 3 6 -0.01 0.00 -0.02 0.01 -0.09 0.00 0.00 0.00 0.00 4 1 -0.02 0.09 0.03 -0.08 -0.21 -0.05 -0.01 0.00 0.00 5 1 0.08 -0.12 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 6 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 0.01 -0.01 0.00 7 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 0.05 -0.06 0.06 8 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.06 9 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 10 1 0.23 0.43 0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 11 6 -0.06 0.00 -0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 12 1 -0.25 -0.27 -0.14 0.19 0.23 0.12 0.10 0.36 0.10 13 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 0.20 0.05 0.40 14 6 0.06 0.00 0.09 0.06 0.00 0.06 0.01 0.00 0.02 15 1 0.25 -0.27 0.14 0.19 -0.23 0.12 -0.10 0.36 -0.10 16 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 28 29 30 A A A Frequencies -- 1492.3719 1514.1606 1567.9339 Red. masses -- 1.1082 1.6312 1.4352 Frc consts -- 1.4542 2.2034 2.0789 IR Inten -- 1.1790 6.8732 2.5653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 0.01 2 1 -0.02 0.38 0.31 -0.03 0.11 0.10 0.03 -0.27 -0.27 3 6 -0.01 -0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 0.01 4 1 0.19 0.40 0.24 -0.09 -0.10 -0.06 0.18 0.27 0.20 5 1 0.02 0.39 -0.31 -0.02 -0.10 0.10 0.03 0.27 -0.27 6 1 -0.19 0.40 -0.24 -0.09 0.11 -0.06 0.18 -0.27 0.20 7 6 0.00 0.00 0.00 -0.02 0.16 -0.01 0.02 -0.05 0.02 8 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 0.02 0.05 0.02 9 1 0.00 0.01 0.00 0.15 -0.22 0.13 -0.04 0.06 -0.01 10 1 0.00 0.01 0.00 0.15 0.22 0.13 -0.04 -0.06 -0.01 11 6 0.00 0.00 0.00 -0.03 0.01 -0.04 -0.03 -0.05 -0.04 12 1 -0.01 0.00 0.00 0.08 0.30 0.05 0.03 0.32 0.08 13 1 0.00 0.00 0.00 0.27 0.05 0.41 0.10 -0.02 0.25 14 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 -0.03 0.05 -0.04 15 1 0.01 0.00 0.00 0.08 -0.30 0.05 0.03 -0.32 0.09 16 1 0.00 0.00 0.00 0.27 -0.05 0.41 0.10 0.02 0.25 31 32 33 A A A Frequencies -- 1613.5183 1617.4179 3152.7907 Red. masses -- 2.4811 2.3688 1.0819 Frc consts -- 3.8058 3.6511 6.3359 IR Inten -- 1.3550 0.6244 4.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 -0.21 -0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 3 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.11 0.22 0.21 0.01 0.00 -0.01 0.00 -0.01 0.02 5 1 -0.04 0.21 -0.23 0.02 0.00 0.00 -0.02 -0.02 -0.03 6 1 0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 7 6 -0.06 0.16 -0.04 -0.11 0.10 -0.10 0.03 0.03 0.04 8 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 9 1 0.10 -0.15 0.05 0.09 -0.37 0.04 -0.34 -0.32 -0.49 10 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 11 6 0.06 0.08 0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 12 1 -0.06 -0.35 -0.07 0.06 0.39 0.03 0.02 -0.02 0.05 13 1 -0.07 0.06 -0.21 0.16 -0.08 0.33 0.01 0.18 -0.02 14 6 0.06 -0.09 0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 15 1 -0.06 0.37 -0.07 -0.05 0.38 -0.03 -0.02 -0.03 -0.06 16 1 -0.08 -0.07 -0.22 -0.16 -0.08 -0.33 -0.01 0.20 0.02 34 35 36 A A A Frequencies -- 3162.8267 3163.6349 3171.0623 Red. masses -- 1.0538 1.0648 1.0615 Frc consts -- 6.2109 6.2789 6.2889 IR Inten -- 3.4406 23.7544 26.3739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 2 1 0.26 -0.28 0.43 0.02 -0.02 0.03 0.10 -0.10 0.16 3 6 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.01 0.00 4 1 0.04 -0.17 0.31 0.02 -0.06 0.11 0.01 -0.06 0.10 5 1 -0.22 -0.24 -0.37 -0.08 -0.09 -0.13 -0.07 -0.07 -0.11 6 1 -0.05 -0.20 -0.35 0.00 -0.01 -0.02 -0.02 -0.08 -0.15 7 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.01 0.00 0.01 8 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 9 1 0.02 0.01 0.02 0.20 0.18 0.28 -0.09 -0.08 -0.13 10 1 -0.08 0.08 -0.12 0.20 -0.18 0.28 0.07 -0.06 0.10 11 6 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.02 0.03 0.03 12 1 0.03 -0.03 0.08 0.10 -0.13 0.30 -0.13 0.15 -0.36 13 1 0.00 0.07 -0.01 0.02 0.47 -0.06 -0.02 -0.51 0.06 14 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.01 0.03 -0.03 15 1 -0.06 -0.08 -0.18 0.09 0.11 0.27 0.12 0.15 0.34 16 1 -0.01 0.23 0.03 0.02 -0.45 -0.06 0.02 -0.50 -0.06 37 38 39 A A A Frequencies -- 3175.0750 3177.6988 3239.6895 Red. masses -- 1.0676 1.0812 1.1144 Frc consts -- 6.3409 6.4324 6.8913 IR Inten -- 11.6069 5.9139 1.0577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.01 -0.01 0.00 0.02 0.01 0.06 2 1 0.22 -0.24 0.37 -0.07 0.08 -0.12 -0.17 0.20 -0.28 3 6 -0.02 -0.05 0.00 0.01 0.02 0.00 -0.02 0.01 -0.06 4 1 -0.05 0.21 -0.37 0.02 -0.07 0.13 0.06 -0.27 0.45 5 1 0.25 0.27 0.42 -0.08 -0.09 -0.14 0.16 0.19 0.27 6 1 -0.04 -0.18 -0.33 0.01 0.06 0.11 -0.06 -0.28 -0.48 7 6 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.00 0.00 0.00 8 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 9 1 0.12 0.11 0.17 0.26 0.25 0.38 0.01 0.01 0.02 10 1 0.11 -0.10 0.16 0.27 -0.25 0.38 -0.01 0.01 -0.02 11 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 12 1 -0.02 0.02 -0.05 -0.10 0.11 -0.27 -0.06 0.06 -0.17 13 1 0.00 0.00 0.00 -0.02 -0.30 0.04 0.01 0.16 -0.02 14 6 0.00 0.00 0.01 0.01 -0.02 0.02 0.00 -0.02 -0.02 15 1 -0.03 -0.03 -0.07 -0.09 -0.11 -0.25 0.06 0.07 0.17 16 1 0.00 0.03 0.00 -0.01 0.28 0.03 -0.01 0.16 0.01 40 41 42 A A A Frequencies -- 3245.3797 3247.8538 3264.0613 Red. masses -- 1.1145 1.1141 1.1168 Frc consts -- 6.9159 6.9241 7.0104 IR Inten -- 8.1164 15.9937 22.2486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 0.06 2 1 0.02 -0.02 0.03 -0.07 0.08 -0.12 -0.19 0.21 -0.30 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 4 1 0.01 -0.04 0.06 0.02 -0.09 0.16 -0.06 0.29 -0.49 5 1 0.01 0.02 0.02 0.07 0.08 0.11 -0.19 -0.22 -0.32 6 1 0.01 0.04 0.07 -0.02 -0.10 -0.17 -0.06 -0.27 -0.46 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 -0.03 -0.05 -0.03 -0.03 -0.05 0.00 0.00 -0.01 10 1 -0.04 0.04 -0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 11 6 0.01 -0.05 0.05 -0.01 0.05 -0.04 0.00 -0.01 0.01 12 1 -0.18 0.19 -0.50 0.16 -0.17 0.44 -0.02 0.02 -0.06 13 1 0.03 0.45 -0.04 -0.02 -0.37 0.03 0.00 0.05 0.00 14 6 0.01 0.05 0.04 0.01 0.05 0.04 0.00 0.01 0.01 15 1 -0.16 -0.18 -0.46 -0.17 -0.19 -0.49 -0.02 -0.02 -0.06 16 1 0.02 -0.40 -0.04 0.02 -0.40 -0.04 0.00 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.80911 522.06225 800.43500 X 0.99977 -0.00016 0.02159 Y 0.00016 1.00000 0.00000 Z -0.02159 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16591 0.10821 Rotational constants (GHZ): 4.34031 3.45695 2.25470 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.3 (Joules/Mol) 88.21111 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.73 293.21 409.02 542.13 581.95 (Kelvin) 705.47 850.38 896.80 1002.18 1125.47 1172.47 1230.00 1309.21 1369.00 1397.45 1416.17 1427.74 1454.12 1462.91 1597.45 1603.57 1806.17 1813.83 1843.78 1909.36 2093.29 2147.19 2178.54 2255.90 2321.49 2327.10 4536.16 4550.60 4551.76 4562.45 4568.22 4571.99 4661.18 4669.37 4672.93 4696.25 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146994 Thermal correction to Enthalpy= 0.147938 Thermal correction to Gibbs Free Energy= 0.111003 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396903 Sum of electronic and thermal Enthalpies= -234.395959 Sum of electronic and thermal Free Energies= -234.432893 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.240 24.811 77.736 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.655 Vibrational 90.462 18.850 11.952 Vibration 1 0.613 1.918 2.869 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.703 1.508 Vibration 4 0.747 1.520 1.052 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.683 Vibration 7 0.948 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.875636D-51 -51.057676 -117.564644 Total V=0 0.399425D+14 13.601436 31.318463 Vib (Bot) 0.200775D-63 -63.697291 -146.668433 Vib (Bot) 1 0.150418D+01 0.177299 0.408245 Vib (Bot) 2 0.976995D+00 -0.010107 -0.023273 Vib (Bot) 3 0.674775D+00 -0.170841 -0.393376 Vib (Bot) 4 0.480912D+00 -0.317934 -0.732071 Vib (Bot) 5 0.439208D+00 -0.357329 -0.822781 Vib (Bot) 6 0.338059D+00 -0.471008 -1.084536 Vib (Bot) 7 0.254962D+00 -0.593524 -1.366641 Vib (V=0) 0.915843D+01 0.961821 2.214674 Vib (V=0) 1 0.208510D+01 0.319127 0.734817 Vib (V=0) 2 0.159751D+01 0.203443 0.468444 Vib (V=0) 3 0.133983D+01 0.127051 0.292546 Vib (V=0) 4 0.119374D+01 0.076910 0.177092 Vib (V=0) 5 0.116551D+01 0.066516 0.153159 Vib (V=0) 6 0.110356D+01 0.042796 0.098541 Vib (V=0) 7 0.106125D+01 0.025819 0.059451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149217D+06 5.173818 11.913155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048824 0.000036886 -0.000058493 2 1 -0.000036243 0.000003896 0.000028723 3 6 0.000017927 -0.000101127 -0.000005509 4 1 -0.000017726 0.000018197 -0.000060826 5 1 0.000066789 0.000063223 0.000063245 6 1 -0.000014092 -0.000005361 -0.000004485 7 6 0.000037446 -0.000016214 -0.000073665 8 6 -0.000093597 -0.000001205 0.000013770 9 1 -0.000015135 0.000007539 0.000015368 10 1 0.000031210 -0.000009997 -0.000027264 11 6 -0.000008770 -0.000108517 0.000056221 12 1 0.000004836 -0.000022850 -0.000013479 13 1 -0.000010516 0.000120993 -0.000009369 14 6 -0.000063182 0.000052691 -0.000018370 15 1 0.000056223 -0.000045717 0.000080092 16 1 -0.000003993 0.000007563 0.000014041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120993 RMS 0.000046760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091629 RMS 0.000015687 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 --- -0.01380 0.00070 0.00242 0.00506 0.00721 Eigenvalues --- 0.00745 0.00866 0.00969 0.00996 0.01156 Eigenvalues --- 0.01325 0.01346 0.01536 0.01687 0.01760 Eigenvalues --- 0.02212 0.02287 0.02713 0.02960 0.04131 Eigenvalues --- 0.04236 0.05254 0.05372 0.05658 0.07554 Eigenvalues --- 0.07777 0.09475 0.10618 0.25369 0.25824 Eigenvalues --- 0.28098 0.28234 0.28757 0.29364 0.30046 Eigenvalues --- 0.30174 0.32414 0.34986 0.35297 0.36684 Eigenvalues --- 0.37985 0.49626 Eigenvectors required to have negative eigenvalues: R5 R12 R14 R7 R4 1 0.33909 0.33892 0.24782 0.24777 0.18346 R11 R8 R16 R17 R15 1 0.18327 0.17780 0.17774 0.17131 0.17081 Angle between quadratic step and forces= 77.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057662 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R2 2.61896 -0.00002 0.00000 0.00015 0.00015 2.61911 R3 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R4 5.48154 0.00000 0.00000 -0.00054 -0.00054 5.48100 R5 4.29463 0.00001 0.00000 -0.00054 -0.00054 4.29409 R6 4.58217 0.00002 0.00000 0.00017 0.00017 4.58233 R7 5.20335 0.00000 0.00000 -0.00027 -0.00027 5.20308 R8 4.78547 0.00000 0.00000 -0.00072 -0.00072 4.78474 R9 2.04863 0.00004 0.00000 0.00019 0.00019 2.04882 R10 2.05248 0.00009 0.00000 0.00030 0.00030 2.05278 R11 5.48170 0.00002 0.00000 -0.00076 -0.00076 5.48094 R12 4.29513 -0.00001 0.00000 -0.00112 -0.00112 4.29401 R13 4.58241 -0.00001 0.00000 -0.00010 -0.00010 4.58231 R14 5.20361 0.00004 0.00000 -0.00060 -0.00060 5.20301 R15 4.79929 0.00002 0.00000 0.00036 0.00036 4.79965 R16 4.78489 0.00003 0.00000 -0.00026 -0.00026 4.78463 R17 4.80076 0.00000 0.00000 -0.00109 -0.00109 4.79967 R18 2.65937 -0.00002 0.00000 -0.00017 -0.00017 2.65920 R19 2.05811 -0.00001 0.00000 -0.00003 -0.00003 2.05809 R20 2.61345 0.00000 0.00000 0.00013 0.00013 2.61358 R21 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R22 2.61337 0.00002 0.00000 0.00022 0.00022 2.61359 R23 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R24 2.05438 0.00009 0.00000 0.00034 0.00034 2.05471 R25 2.04832 0.00005 0.00000 0.00020 0.00020 2.04852 R26 2.05470 -0.00001 0.00000 0.00001 0.00001 2.05471 A1 2.09425 0.00000 0.00000 -0.00010 -0.00010 2.09416 A2 2.00982 0.00000 0.00000 0.00014 0.00014 2.00995 A3 2.06376 0.00000 0.00000 -0.00012 -0.00012 2.06363 A4 1.30341 -0.00003 0.00000 -0.00084 -0.00084 1.30258 A5 1.40560 0.00000 0.00000 0.00035 0.00035 1.40595 A6 2.09522 0.00000 0.00000 0.00009 0.00009 2.09531 A7 1.57465 0.00000 0.00000 -0.00021 -0.00021 1.57443 A8 1.90428 0.00000 0.00000 0.00017 0.00017 1.90444 A9 1.72544 0.00001 0.00000 0.00085 0.00085 1.72630 A10 2.29503 0.00000 0.00000 0.00013 0.00013 2.29516 A11 1.45503 -0.00001 0.00000 0.00010 0.00010 1.45513 A12 2.04180 0.00000 0.00000 -0.00049 -0.00049 2.04131 A13 1.35938 0.00000 0.00000 -0.00071 -0.00071 1.35867 A14 0.81196 0.00002 0.00000 0.00033 0.00033 0.81228 A15 0.77652 -0.00001 0.00000 0.00002 0.00002 0.77654 A16 0.71007 0.00000 0.00000 -0.00008 -0.00008 0.70999 A17 2.09564 -0.00001 0.00000 -0.00034 -0.00034 2.09531 A18 2.09404 0.00001 0.00000 0.00012 0.00012 2.09416 A19 1.57432 0.00000 0.00000 0.00016 0.00016 1.57447 A20 1.90473 -0.00001 0.00000 -0.00028 -0.00028 1.90446 A21 1.72721 -0.00001 0.00000 -0.00094 -0.00094 1.72627 A22 2.29530 0.00001 0.00000 -0.00012 -0.00012 2.29518 A23 2.01005 0.00000 0.00000 -0.00010 -0.00010 2.00995 A24 1.45524 -0.00001 0.00000 -0.00013 -0.00013 1.45511 A25 2.04041 0.00001 0.00000 0.00094 0.00093 2.04135 A26 1.35760 0.00000 0.00000 0.00112 0.00112 1.35872 A27 2.06305 0.00000 0.00000 0.00058 0.00058 2.06362 A28 1.30161 0.00001 0.00000 0.00098 0.00098 1.30259 A29 1.40621 -0.00001 0.00000 -0.00031 -0.00031 1.40590 A30 0.81222 0.00000 0.00000 0.00007 0.00007 0.81229 A31 0.77636 0.00001 0.00000 0.00019 0.00019 0.77655 A32 0.70985 0.00002 0.00000 0.00015 0.00015 0.71000 A33 1.56701 0.00000 0.00000 0.00013 0.00013 1.56714 A34 2.11765 0.00000 0.00000 0.00033 0.00033 2.11798 A35 2.05781 0.00000 0.00000 0.00012 0.00012 2.05793 A36 2.12985 -0.00001 0.00000 0.00002 0.00002 2.12987 A37 2.07116 0.00001 0.00000 -0.00001 -0.00001 2.07115 A38 1.56721 0.00000 0.00000 -0.00007 -0.00007 1.56714 A39 2.11883 0.00000 0.00000 -0.00086 -0.00086 2.11797 A40 2.05785 0.00000 0.00000 0.00007 0.00007 2.05793 A41 2.13028 -0.00001 0.00000 -0.00041 -0.00041 2.12986 A42 2.07102 0.00001 0.00000 0.00013 0.00013 2.07115 A43 0.73916 0.00002 0.00000 0.00006 0.00006 0.73922 A44 1.64235 -0.00001 0.00000 -0.00061 -0.00061 1.64175 A45 1.90567 0.00001 0.00000 0.00066 0.00066 1.90634 A46 1.54593 -0.00001 0.00000 0.00067 0.00067 1.54660 A47 2.22262 0.00002 0.00000 0.00027 0.00027 2.22289 A48 1.21204 0.00000 0.00000 0.00107 0.00107 1.21310 A49 1.60512 -0.00002 0.00000 -0.00055 -0.00055 1.60458 A50 2.10620 0.00000 0.00000 -0.00029 -0.00029 2.10592 A51 2.09491 -0.00001 0.00000 -0.00006 -0.00006 2.09485 A52 1.99810 0.00001 0.00000 0.00006 0.00006 1.99816 A53 0.73903 0.00000 0.00000 0.00018 0.00018 0.73921 A54 2.22295 0.00000 0.00000 -0.00008 -0.00008 2.22287 A55 1.21350 -0.00002 0.00000 -0.00044 -0.00044 1.21305 A56 1.60402 0.00000 0.00000 0.00060 0.00060 1.60462 A57 1.64152 -0.00001 0.00000 0.00026 0.00026 1.64178 A58 1.90608 -0.00001 0.00000 0.00022 0.00022 1.90630 A59 1.54693 0.00000 0.00000 -0.00036 -0.00036 1.54657 A60 2.10513 0.00006 0.00000 0.00080 0.00080 2.10593 A61 2.09518 -0.00001 0.00000 -0.00033 -0.00033 2.09485 A62 1.99875 -0.00004 0.00000 -0.00059 -0.00059 1.99816 D1 2.69199 0.00001 0.00000 0.00084 0.00084 2.69283 D2 -0.00163 0.00001 0.00000 0.00166 0.00166 0.00003 D3 -2.15198 0.00000 0.00000 0.00081 0.00081 -2.15117 D4 -1.79053 0.00001 0.00000 0.00137 0.00137 -1.78916 D5 -1.35077 0.00001 0.00000 0.00105 0.00105 -1.34971 D6 -1.83335 0.00001 0.00000 0.00213 0.00213 -1.83122 D7 -0.00048 0.00000 0.00000 0.00049 0.00049 0.00002 D8 -2.69410 0.00000 0.00000 0.00131 0.00131 -2.69278 D9 1.43875 -0.00001 0.00000 0.00046 0.00046 1.43920 D10 1.80019 0.00000 0.00000 0.00102 0.00102 1.80121 D11 2.23996 0.00000 0.00000 0.00070 0.00070 2.24066 D12 1.75737 0.00000 0.00000 0.00178 0.00178 1.75915 D13 -1.43968 0.00001 0.00000 0.00051 0.00051 -1.43917 D14 2.14989 0.00000 0.00000 0.00133 0.00133 2.15122 D15 -0.00046 0.00000 0.00000 0.00048 0.00048 0.00002 D16 0.36099 0.00001 0.00000 0.00104 0.00104 0.36203 D17 0.80075 0.00000 0.00000 0.00072 0.00072 0.80147 D18 0.31817 0.00001 0.00000 0.00179 0.00179 0.31996 D19 -1.80189 0.00001 0.00000 0.00075 0.00075 -1.80114 D20 1.78767 0.00000 0.00000 0.00157 0.00157 1.78924 D21 -0.36267 0.00000 0.00000 0.00071 0.00071 -0.36196 D22 -0.00122 0.00000 0.00000 0.00127 0.00127 0.00005 D23 0.43854 0.00000 0.00000 0.00096 0.00096 0.43950 D24 -0.04404 0.00000 0.00000 0.00203 0.00203 -0.04201 D25 -2.24095 -0.00001 0.00000 0.00035 0.00035 -2.24060 D26 1.34861 -0.00002 0.00000 0.00117 0.00117 1.34978 D27 -0.80173 -0.00002 0.00000 0.00031 0.00031 -0.80142 D28 -0.44028 -0.00002 0.00000 0.00087 0.00087 -0.43941 D29 -0.00052 -0.00002 0.00000 0.00056 0.00056 0.00004 D30 -0.48310 -0.00002 0.00000 0.00163 0.00163 -0.48147 D31 -1.76043 0.00001 0.00000 0.00140 0.00140 -1.75904 D32 1.82913 0.00000 0.00000 0.00222 0.00222 1.83135 D33 -0.32121 0.00000 0.00000 0.00136 0.00136 -0.31985 D34 0.04024 0.00000 0.00000 0.00192 0.00192 0.04216 D35 0.48000 0.00000 0.00000 0.00161 0.00161 0.48161 D36 -0.00258 0.00000 0.00000 0.00268 0.00268 0.00010 D37 2.17766 0.00000 0.00000 -0.00129 -0.00129 2.17637 D38 -1.95764 0.00000 0.00000 -0.00092 -0.00092 -1.95856 D39 0.00095 0.00000 0.00000 -0.00098 -0.00098 -0.00004 D40 2.14883 0.00000 0.00000 -0.00061 -0.00061 2.14822 D41 -2.09767 0.00000 0.00000 -0.00109 -0.00109 -2.09876 D42 0.05022 0.00000 0.00000 -0.00072 -0.00072 0.04950 D43 1.78190 0.00001 0.00000 0.00035 0.00035 1.78225 D44 -2.35340 0.00001 0.00000 0.00072 0.00072 -2.35268 D45 2.79884 -0.00001 0.00000 0.00002 0.00002 2.79886 D46 -1.33646 -0.00001 0.00000 0.00039 0.00039 -1.33607 D47 0.00095 0.00000 0.00000 -0.00098 -0.00098 -0.00004 D48 -2.14761 0.00000 0.00000 -0.00068 -0.00068 -2.14829 D49 2.10001 -0.00001 0.00000 -0.00134 -0.00134 2.09868 D50 -0.04854 -0.00001 0.00000 -0.00103 -0.00103 -0.04958 D51 -2.17502 -0.00001 0.00000 -0.00145 -0.00145 -2.17646 D52 1.95961 -0.00001 0.00000 -0.00115 -0.00115 1.95847 D53 -1.78274 0.00001 0.00000 0.00049 0.00049 -1.78224 D54 2.35189 0.00001 0.00000 0.00079 0.00079 2.35269 D55 -2.79927 0.00000 0.00000 0.00041 0.00041 -2.79886 D56 1.33536 0.00000 0.00000 0.00071 0.00071 1.33607 D57 -0.00045 0.00000 0.00000 0.00047 0.00047 0.00002 D58 2.19853 -0.00001 0.00000 -0.00058 -0.00058 2.19795 D59 -0.70602 0.00000 0.00000 0.00045 0.00045 -0.70557 D60 -2.19787 -0.00001 0.00000 -0.00005 -0.00005 -2.19793 D61 0.00111 -0.00001 0.00000 -0.00110 -0.00110 0.00001 D62 -2.90345 0.00000 0.00000 -0.00007 -0.00007 -2.90352 D63 0.70505 0.00001 0.00000 0.00056 0.00056 0.70561 D64 2.90403 0.00000 0.00000 -0.00049 -0.00049 2.90354 D65 -0.00052 0.00001 0.00000 0.00054 0.00054 0.00002 D66 -0.93308 -0.00002 0.00000 0.00038 0.00038 -0.93269 D67 -1.43176 -0.00001 0.00000 -0.00043 -0.00042 -1.43219 D68 0.57822 0.00000 0.00000 0.00031 0.00031 0.57853 D69 -3.01590 -0.00001 0.00000 -0.00014 -0.00014 -3.01603 D70 1.96809 0.00000 0.00000 0.00102 0.00102 1.96911 D71 1.46940 0.00000 0.00000 0.00021 0.00021 1.46961 D72 -2.80379 0.00001 0.00000 0.00095 0.00095 -2.80285 D73 -0.11473 0.00001 0.00000 0.00050 0.00050 -0.11423 D74 1.43218 0.00001 0.00000 0.00001 0.00001 1.43219 D75 0.93163 0.00001 0.00000 0.00112 0.00112 0.93275 D76 -0.57827 0.00000 0.00000 -0.00028 -0.00028 -0.57855 D77 3.01562 0.00000 0.00000 0.00043 0.00043 3.01604 D78 -1.47065 0.00002 0.00000 0.00105 0.00105 -1.46960 D79 -1.97120 0.00002 0.00000 0.00216 0.00216 -1.96904 D80 2.80208 0.00001 0.00000 0.00076 0.00076 2.80284 D81 0.11278 0.00001 0.00000 0.00147 0.00147 0.11425 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002630 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-2.325688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\31-Oct-201 2\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\Title Card Required\\0,1\C,1.5766687137,-0.6937606576,-0.22779887 07\H,2.0756794611,-1.237593086,0.5692209258\C,1.5774716645,0.692133214 3,-0.2268691809\H,1.4749268063,1.2360348473,-1.1590192667\H,2.07580129 07,1.2340335305,0.5716807153\H,1.4730153889,-1.2359488546,-1.160945090 7\C,-1.3233686856,-0.7032111525,-0.2894593263\C,-1.3226114411,0.704065 9917,-0.2898484926\H,-1.8713563233,-1.2128232439,-1.0807616183\H,-1.87 0907189,1.2138709412,-1.0808002837\C,-0.4466924933,1.4377994246,0.4891 970512\H,-0.1260138033,1.0697249411,1.4570919217\H,-0.3932497329,2.517 8677,0.37763634\C,-0.447568245,-1.4369726618,0.4897697924\H,-0.1267592 948,-1.0673904153,1.4569211203\H,-0.3949681168,-2.5173835191,0.3794642 633\\Version=EM64L-G09RevC.01\State=1-A\HF=-234.5438963\RMSD=4.778e-10 \RMSF=4.676e-05\ZeroPoint=0.1405733\Thermal=0.1469936\Dipole=0.1548931 ,0.0001761,0.0025231\DipoleDeriv=-0.1326193,0.0437212,0.0527784,-0.086 8414,0.0370096,0.0060899,0.1051277,0.0450451,0.0707963,0.0367195,0.082 4551,-0.061263,0.0634767,0.0029714,0.0293607,-0.0438648,0.0309543,-0.0 264846,-0.1332422,-0.0438934,0.0527872,0.0866112,0.037161,-0.0061612,0 .1061509,-0.0448355,0.0705089,0.0387609,-0.0060844,-0.0139678,-0.03658 74,-0.0026549,0.0472398,-0.0147277,0.0570542,-0.0509929,0.0367592,-0.0 821472,-0.061292,-0.0633199,0.003067,-0.0293285,-0.0441269,-0.0310766, -0.0267991,0.0385961,0.0060456,-0.0140112,0.0364733,-0.0026342,-0.0471 42,-0.0146713,-0.0571551,-0.0514226,-0.1917111,-0.0939469,0.1412459,0. 0950524,-0.002857,0.045775,0.1013947,0.2136051,0.012306,-0.1905735,0.0 938853,0.1414849,-0.0948704,-0.0024282,-0.0457823,0.1007521,-0.2132255 ,0.0120737,0.0382456,-0.0214335,-0.0792625,-0.0472429,0.0059729,-0.053 4346,-0.1302277,-0.0846919,-0.0289516,0.0379309,0.021596,-0.0794062,0. 0472296,0.0059489,0.0534985,-0.1299451,0.0846442,-0.0288136,0.0860735, -0.0492645,0.0235979,0.0157838,0.0892727,-0.0345973,0.0080458,0.038779 4,0.0247548,0.0507732,0.0253165,-0.04645,0.0235602,-0.0070266,0.064212 ,-0.0234048,0.0137179,-0.0568532,0.0734961,0.0446954,-0.0166617,-0.007 9062,-0.1231269,-0.0009789,-0.0026256,-0.0187405,0.0560055,0.0867428,0 .0493443,0.0233966,-0.0154632,0.0894859,0.0343551,0.0080929,-0.0395007 ,0.0245843,0.050452,-0.0253524,-0.0464013,-0.0237426,-0.0071425,-0.064 3061,-0.0233262,-0.0136521,-0.0567705,0.0735962,-0.0449369,-0.0165751, 0.0077867,-0.1230191,0.0011999,-0.0026438,0.0190777,0.0560583\Polar=76 .0762111,-0.0018799,80.7493245,6.7914466,0.0007614,50.518772\PG=C01 [X (C6H10)]\NImag=1\\0.15574886,-0.11971986,0.66858438,0.16917822,0.04260 392,0.59487430,-0.08687028,0.08092397,-0.11079527,0.09549556,0.0701125 8,-0.12131839,0.09821531,-0.07290563,0.12968312,-0.10796206,0.09737914 ,-0.20998627,0.11096714,-0.11190322,0.21873019,-0.07308503,-0.04358473 ,-0.01207968,0.00557067,0.01393509,-0.00078213,0.15567405,0.04327940,- 0.38025495,-0.01527224,-0.00921855,-0.01413619,0.00209106,0.12000409,0 .66857742,-0.01204158,0.01482187,-0.10496464,-0.00030207,0.02596648,0. 00365585,0.16907471,-0.04255468,0.59541973,0.00578911,0.00736608,-0.00 048801,0.00585156,0.00119767,-0.00205225,-0.02750733,-0.00183411,-0.03 419064,0.03449997,0.00544689,-0.01405210,0.02856179,-0.00186476,-0.005 18269,0.00012681,0.00690390,-0.12363180,0.12362651,-0.01359785,0.13211 330,-0.00078201,-0.00373311,0.00421484,-0.00124090,-0.00108957,0.00188 535,-0.03651288,0.12950544,-0.27392752,0.03542204,-0.13497154,0.283202 87,0.00555129,0.00915363,-0.00033213,-0.00411494,-0.00091436,0.0024480 1,-0.08678136,-0.08066186,-0.11096202,-0.00019230,-0.00001631,-0.00042 904,0.09538965,-0.01393806,-0.01408579,-0.02602902,0.00091212,0.001704 63,-0.00007952,-0.06989323,-0.12091298,-0.09816745,0.00849768,0.008885 30,0.01096882,0.07267024,0.12923412,-0.00079341,-0.00208784,0.00362127 ,0.00244085,0.00008131,0.00034410,-0.10814031,-0.09736821,-0.21077758, -0.01148106,-0.01407351,-0.01511682,0.11115729,0.11186674,0.21955341,- 0.02764342,0.00168924,-0.03441822,-0.00020722,-0.00847549,-0.01150072, 0.00575052,-0.00735198,-0.00051887,-0.00444578,0.00081379,0.00160897,0 .00586654,-0.00120145,-0.00204884,0.03461101,-0.00701420,-0.12313820,- 0.12319566,0.00003691,0.00888307,0.01412262,-0.00547618,-0.01400615,-0 .02861146,-0.00080831,0.00177021,0.00042484,0.00185136,-0.00519093,-0. 00013129,0.01369950,0.13158388,-0.03677132,-0.12908985,-0.27415575,-0. 00044780,-0.01091431,-0.01510725,-0.00078098,0.00369892,0.00416684,0.0 0161227,-0.00042559,0.00095772,-0.00124691,0.00107921,0.00189079,0.035 70460,0.13455253,0.28346880,-0.03259387,-0.02455214,0.00486167,0.00157 139,0.00039245,-0.00064609,-0.01349268,0.01627056,0.00081074,0.0019259 9,-0.00016849,-0.00025673,0.00049201,0.00027920,-0.00064822,0.00276627 ,0.00091622,-0.00150787,0.39135731,0.03933602,0.04324940,-0.01047259,- 0.00398623,-0.00085460,0.00248905,0.03162870,-0.04524066,-0.01148829,- 0.00493395,0.00066285,0.00154448,-0.00490442,0.00085034,0.00273052,-0. 00580661,-0.00077231,0.00146404,-0.03044330,0.66654126,-0.01442960,-0. 02004616,0.00404753,0.00267176,0.00019455,-0.00099494,-0.01116465,0.01 804148,0.00621127,0.00132484,-0.00020883,-0.00038262,0.00194821,-0.000 25709,-0.00108359,0.00385492,0.00060535,0.00069305,0.28476000,0.021927 53,0.47251792,-0.01354797,-0.01629359,0.00081186,0.00050278,-0.0002775 5,-0.00065542,-0.03259829,0.02459940,0.00488145,0.00277632,-0.00091514 ,-0.00151315,0.00156886,-0.00039142,-0.00064667,0.00192311,0.00016731, -0.00025783,-0.07700724,0.01723082,-0.03224931,0.39152565,-0.03167895, -0.04521265,0.01148093,0.00492087,0.00085505,-0.00274158,-0.03926116,0 .04327628,0.01048152,0.00582827,-0.00077659,-0.00146698,0.00397367,-0. 00085243,-0.00248136,0.00490979,0.00065737,-0.00154196,-0.01748326,-0. 31122188,-0.03433527,0.03077474,0.66663387,-0.01117341,-0.01801144,0.0 0619796,0.00195386,0.00025820,-0.00108603,-0.01439357,0.02004455,0.004 04430,0.00386229,-0.00061116,0.00069210,0.00266287,-0.00019373,-0.0009 8526,0.00130869,0.00020684,-0.00037963,-0.03219831,0.03445422,-0.10428 634,0.28478149,-0.02211043,0.47237617,-0.00160682,-0.00204433,0.000440 73,0.00030401,0.00006254,-0.00017935,-0.00100755,0.00240939,0.00046988 ,0.00017241,-0.00009395,-0.00004971,0.00029984,-0.00005337,-0.00013040 ,0.00010379,0.00004022,0.00015543,-0.11507026,-0.05773576,-0.10936148, 0.00262003,-0.00184090,0.00076482,0.11411217,0.00030782,0.00028252,-0. 00012503,-0.00015463,0.00003512,0.00002621,0.00040536,-0.00025668,-0.0 0004901,-0.00008108,-0.00002192,-0.00002774,0.00004692,-0.00003237,0.0 0004905,-0.00010389,0.00008904,-0.00001248,-0.06019669,-0.11741794,-0. 09502624,-0.01805063,-0.01247732,-0.02488432,0.06635398,0.12472976,0.0 0116077,0.00167043,-0.00069947,-0.00019793,-0.00007979,0.00031497,0.00 076552,-0.00141980,-0.00020809,-0.00012001,0.,0.00002307,-0.00015937,0 .00005196,0.00009353,-0.00027157,-0.00005987,0.00000935,-0.11176630,-0 .09867426,-0.19188030,-0.00011531,0.00433025,0.00157774,0.12463997,0.1 0146073,0.20041305,-0.00101318,-0.00241176,0.00046962,0.00030116,0.000 05400,-0.00013129,-0.00161237,0.00205326,0.00044534,0.00010655,-0.0000 4035,0.00015406,0.00030438,-0.00006303,-0.00017905,0.00017017,0.000093 85,-0.00004883,0.00264739,0.00181841,0.00078875,-0.11518111,0.05779937 ,-0.10941159,-0.00207492,-0.00001571,0.00219317,0.11419554,-0.00040487 ,-0.00025447,0.00004901,-0.00004747,-0.00003225,-0.00004892,-0.0003067 9,0.00028056,0.00012311,0.00010408,0.00008881,0.00001254,0.00015434,0. 00003518,-0.00002549,0.00008128,-0.00002205,0.00002745,0.01805166,-0.0 1248188,0.02487734,0.06024083,-0.11745456,0.09505626,0.00001826,0.0011 2301,-0.00032259,-0.06638770,0.12478373,0.00076984,0.00142256,-0.00020 928,-0.00016089,-0.00005208,0.00009441,0.00116351,-0.00167884,-0.00070 381,-0.00027253,0.00005979,0.00000893,-0.00019874,0.00008036,0.0003155 1,-0.00011829,0.00000024,0.00002270,-0.00013498,-0.00431565,0.00156610 ,-0.11175306,0.09868545,-0.19175215,0.00219629,0.00032076,-0.00036286, 0.12465676,-0.10148277,0.20030150,0.02929667,0.06106167,-0.01130683,-0 .00533658,-0.00094670,0.00337167,0.05669766,-0.06923408,-0.01839251,-0 .01436917,0.00244293,0.00280333,-0.01363093,0.00258449,0.00716243,-0.0 0575717,-0.00093712,0.00091113,0.01669856,-0.06778921,0.02062014,-0.16 790227,-0.05495706,-0.12191319,0.00590199,0.00165714,-0.00288807,-0.00 306746,-0.00857221,-0.01072211,0.23242405,0.00493127,-0.00375121,-0.00 282410,-0.00031902,-0.00073464,-0.00039601,-0.01215578,-0.00876882,0.0 0411922,-0.00132663,0.00088801,0.00002476,-0.00118099,0.00102023,0.001 09267,0.00058736,-0.00063204,0.00044924,-0.01740548,-0.03487493,-0.016 38622,-0.11631083,-0.18795136,-0.09127352,0.00077577,-0.00551333,-0.00 037958,0.01039026,0.01004926,0.00876717,0.12460006,0.66449684,0.001832 07,0.00166638,-0.00294657,-0.00038872,0.00028658,0.00019376,-0.0004331 7,0.00143455,-0.01341803,0.00792844,-0.00235124,-0.00233361,-0.0036298 0,0.00022854,0.00071072,-0.00047562,-0.00004408,0.00028846,0.00351765, -0.02073221,0.01274241,-0.14199313,-0.07743402,-0.19599921,-0.00241168 ,0.00172683,0.00275040,-0.01623862,-0.01543933,-0.01221725,0.24798757, -0.02364023,0.55069867,-0.00361881,-0.00703463,0.00216795,0.00037869,0 .00015480,-0.00033548,-0.01306155,0.00822018,0.01072450,-0.00022587,0. 00020789,-0.00001896,0.00010677,-0.00003490,0.00071498,0.00079297,-0.0 0007396,-0.00025180,-0.00461558,0.00769875,0.00020583,-0.01030933,0.00 067829,-0.02341827,-0.00060258,0.00016612,0.00048225,0.00230299,-0.003 38356,-0.00612159,-0.04594102,0.02456095,-0.08104230,0.06677389,0.0015 4621,0.00174092,-0.00119445,0.00002973,-0.00002612,0.00008865,0.004595 28,-0.00246949,-0.00301347,0.00003449,-0.00013153,-0.00022214,-0.00078 670,0.00014772,-0.00007274,-0.00016679,-0.00001748,0.00008838,0.001602 95,-0.00331216,0.00108909,-0.00167246,0.01437195,-0.01325725,-0.000105 41,0.00012590,0.00041187,-0.00319210,-0.00095941,-0.00075438,0.0206424 7,-0.09263092,0.09135541,-0.02914748,0.09252946,0.00265009,0.00451326, -0.00072683,-0.00020548,-0.00010038,0.00012806,0.00698327,-0.00541256, -0.00566713,-0.00008773,0.00009470,0.00029408,-0.00046749,0.00037669,0 .00109282,-0.00045243,0.00001486,0.00013834,0.00186704,-0.00156344,0.0 0097899,-0.00282255,0.01142238,-0.00970197,0.00031342,-0.00016200,-0.0 0015899,-0.00312594,-0.00176130,0.00122080,-0.09568708,0.09227109,-0.2 8077267,0.09474906,-0.09931834,0.29169000,-0.00106500,-0.00015686,0.00 045838,0.00002102,0.00016588,0.00004881,0.00091733,0.00538188,-0.00131 213,0.00076240,0.00003278,0.00016039,0.00005543,0.00001449,-0.00047568 ,-0.00014505,0.00016927,-0.00000817,0.00053014,-0.00018278,-0.00727255 ,0.00294070,-0.02392338,0.00362860,0.00024487,-0.00146493,-0.00021841, -0.00262379,0.00082121,0.00332457,-0.03848714,-0.01055934,-0.00902255, 0.00118077,0.00867273,-0.00082859,0.03607190,-0.00011791,-0.00024327,- 0.00009474,0.00004287,0.00005359,-0.00005867,-0.00040900,-0.00023999,0 .00059230,0.00007544,0.00000807,-0.00042210,0.00036326,-0.00009816,0.0 0006222,0.00009884,0.00003193,0.00000631,-0.00296267,0.00043022,-0.001 10500,0.00214743,-0.01203653,0.00390471,0.00003400,-0.00073722,0.00009 616,0.00061994,0.00097115,-0.00093354,-0.01865207,-0.33692933,0.034309 20,-0.00077732,-0.00719324,-0.00032066,0.01938734,0.35567489,0.0011519 8,0.00088983,-0.00045769,0.00000874,-0.00013771,-0.00004237,0.00069018 ,-0.00406819,0.00029973,-0.00046743,-0.00000988,-0.00003622,-0.0002103 8,0.00012151,0.00006392,-0.00006294,-0.00015292,0.00009021,-0.00454963 ,-0.00195295,0.00174084,0.00070255,-0.01854817,0.00388543,-0.00016487, -0.00070436,0.00014411,0.00268817,-0.00021198,-0.00102243,-0.01111679, 0.03398836,-0.05473740,0.00131181,0.02668952,0.00022907,0.01058247,-0. 03553717,0.05037203,0.05682192,0.06919380,-0.01840257,-0.01364556,-0.0 0258249,0.00718005,0.02920844,-0.06111621,-0.01132875,-0.00579228,0.00 094575,0.00091558,-0.00531369,0.00093767,0.00335568,-0.01431122,-0.002 42253,0.00279334,-0.16785617,0.05484014,-0.12185272,0.01679128,0.06777 483,0.02060579,-0.00307733,0.00856879,-0.01070560,0.00590134,-0.001666 85,-0.00289212,-0.05260077,-0.00583061,-0.00669322,0.00665079,-0.00239 091,-0.00316307,-0.00057897,0.00014476,-0.00099270,0.23226557,0.012085 14,-0.00886258,-0.00412333,0.00120537,0.00102323,-0.00110201,-0.004962 82,-0.00370220,0.00285917,-0.00058728,-0.00063517,-0.00045336,0.000324 39,-0.00073208,0.00038867,0.00133932,0.00088914,-0.00002652,0.11615863 ,-0.18790399,0.09125701,0.01739170,-0.03493554,0.01638380,-0.01039795, 0.01006259,-0.00877664,-0.00078784,-0.00551585,0.00038886,0.00586411,- 0.00412679,0.00532935,-0.00083799,-0.00064573,0.00072646,0.00158938,0. 00010768,-0.00023630,-0.12392337,0.66460814,-0.00049236,-0.00147547,-0 .01343152,-0.00361985,-0.00022937,0.00071453,0.00181220,-0.00162476,-0 .00294080,-0.00046987,0.00004233,0.00028706,-0.00038866,-0.00028525,0. 00019331,0.00794046,0.00235104,-0.00233819,-0.14199954,0.07751180,-0.1 9601560,0.00350718,0.02073101,0.01269564,-0.01623488,0.01543640,-0.012 21604,-0.00240989,-0.00172002,0.00275211,-0.00666512,-0.00532811,-0.00 389255,0.00052780,-0.00292011,0.00027365,0.00053079,-0.00037933,-0.001 33791,0.24813939,0.02358328,0.55060009,-0.01306024,-0.00819046,0.01074 108,0.00012055,0.00004161,0.00070547,-0.00360414,0.00703025,0.00217240 ,0.00079359,0.00007318,-0.00025165,0.00037572,-0.00015613,-0.00033450, -0.00023576,-0.00021119,-0.00001566,-0.01031026,-0.00070597,-0.0234395 3,-0.00461993,-0.00768120,0.00021317,0.00230423,0.00338237,-0.00611891 ,-0.00060145,-0.00016612,0.00048235,0.00664122,0.00083144,0.00052857,0 .00066588,0.00028273,-0.00012337,-0.00047771,0.00011243,0.00042620,-0. 04598036,-0.02475495,-0.08111783,0.06682348,-0.00458006,-0.00244845,0. 00300726,0.00078955,0.00014386,0.00006954,-0.00154044,0.00172879,0.001 19880,0.00016486,-0.00001735,-0.00008805,-0.00003120,-0.00002636,-0.00 008871,-0.00003702,-0.00013263,0.00022445,0.00170622,0.01437083,0.0132 6521,-0.00159806,-0.00330198,-0.00107848,0.00319114,-0.00096200,0.0007 6371,0.00010441,0.00012667,-0.00041188,0.00237929,-0.00065029,0.002925 44,-0.00028544,-0.00180983,-0.00087197,-0.00005441,0.00028004,-0.00015 756,-0.02087464,-0.09293174,-0.09175896,0.02933661,0.09284022,0.006998 54,0.00540161,-0.00567549,-0.00047057,-0.00037569,0.00108948,0.0026444 1,-0.00451929,-0.00072630,-0.00045700,-0.00001364,0.00013948,-0.000200 75,0.00010101,0.00012554,-0.00008247,-0.00009335,0.00029288,-0.0028444 2,-0.01144682,-0.00973456,0.00186946,0.00156219,0.00097698,-0.00313814 ,0.00176322,0.00121992,0.00031337,0.00016111,-0.00015898,-0.00316481,- 0.00072038,0.00027318,-0.00012208,0.00087311,0.00048540,0.00040094,-0. 00009178,0.00049584,-0.09577171,-0.09260469,-0.28063576,0.09483042,0.0 9965879,0.29155135,0.00089678,-0.00540004,-0.00130681,0.00005720,-0.00 001440,-0.00047638,-0.00106837,0.00016837,0.00046955,-0.00014518,-0.00 017027,-0.00000934,0.00002275,-0.00016429,0.00004690,0.00076124,-0.000 03115,0.00016041,0.00295701,0.02393540,0.00359540,0.00051744,0.0001660 9,-0.00727324,-0.00262386,-0.00082094,0.00331980,0.00024479,0.00146392 ,-0.00021902,-0.00056765,-0.00158842,0.00053450,-0.00047800,0.00005526 ,0.00040084,0.00065310,-0.00010735,0.00000263,-0.03848299,0.01029416,- 0.00905982,0.00116518,-0.00867081,-0.00080520,0.03609057,0.00040859,-0 .00023515,-0.00058707,-0.00036511,-0.00009679,-0.00006314,0.00011772,- 0.00024313,0.00009539,-0.00009937,0.00003260,-0.00000627,-0.00004197,0 .00005358,0.00005797,-0.00007588,0.00000717,0.00042018,-0.00216585,-0. 01202453,-0.00389275,0.00295744,0.00042633,0.00111174,-0.00061363,0.00 097086,0.00092740,-0.00003500,-0.00073790,-0.00009604,-0.00014373,0.00 010930,0.00037883,-0.00011171,0.00027996,0.00009121,0.00010674,-0.0000 7983,0.00002796,0.01840188,-0.33669911,-0.03393448,0.00077539,-0.00720 977,0.00034461,-0.01911552,0.35544640,0.00070425,0.00407488,0.00029759 ,-0.00021286,-0.00012033,0.00006615,0.00115358,-0.00089741,-0.00046383 ,-0.00006338,0.00015345,0.00009128,0.00000891,0.00013721,-0.00004167,- 0.00046769,0.00001030,-0.00003832,0.00073499,0.01852457,0.00387985,-0. 00454758,0.00196604,0.00174428,0.00268996,0.00020799,-0.00102040,-0.00 016402,0.00070559,0.00014468,-0.00099976,0.00023567,-0.00134031,0.0004 2629,0.00015683,0.00049639,0.00000313,-0.00002792,0.00031284,-0.011187 39,-0.03359374,-0.05470803,0.00130180,-0.02665757,0.00028104,0.0106197 8,0.03512445,0.05029846\\-0.00004882,-0.00003689,0.00005849,0.00003624 ,-0.00000390,-0.00002872,-0.00001793,0.00010113,0.00000551,0.00001773, -0.00001820,0.00006083,-0.00006679,-0.00006322,-0.00006325,0.00001409, 0.00000536,0.00000448,-0.00003745,0.00001621,0.00007366,0.00009360,0.0 0000121,-0.00001377,0.00001514,-0.00000754,-0.00001537,-0.00003121,0.0 0001000,0.00002726,0.00000877,0.00010852,-0.00005622,-0.00000484,0.000 02285,0.00001348,0.00001052,-0.00012099,0.00000937,0.00006318,-0.00005 269,0.00001837,-0.00005622,0.00004572,-0.00008009,0.00000399,-0.000007 56,-0.00001404\\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 5 minutes 56.6 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 15:55:32 2012.