Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65036/Gau-24633.inp -scrdir=/home/scan-user-1/run/65036/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24634. 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.2855035.cx1b/rwf --------------------------------------------------- # opt=modredundant b3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/14=-1,18=120,19=15,26=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; 1/14=-1,18=20,19=15/3(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; 1/14=-1,18=20,19=15/3(-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 F B 3 11 F 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 Frozen ! ! 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 Frozen ! ! 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. 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 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01747 0.02315 0.02571 0.02916 0.03601 Eigenvalues --- 0.04182 0.04469 0.04604 0.04846 0.05230 Eigenvalues --- 0.05299 0.05422 0.05661 0.05783 0.06095 Eigenvalues --- 0.06717 0.07592 0.08248 0.09153 0.09647 Eigenvalues --- 0.09816 0.11749 0.12772 0.13238 0.13282 Eigenvalues --- 0.16658 0.26652 0.26844 0.28265 0.28289 Eigenvalues --- 0.29631 0.30115 0.30824 0.31005 0.34916 Eigenvalues --- 0.34917 0.36503 0.37205 0.40978 0.46668 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74954001D-07 EMin= 1.74699327D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009640 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 2.61906 R3 2.04887 -0.00001 0.00000 -0.00004 -0.00004 2.04883 R4 5.48137 0.00001 0.00000 -0.00004 -0.00004 5.48133 R5 4.29459 -0.00001 0.00000 0.00000 0.00000 4.29459 R6 4.58212 0.00002 0.00000 0.00030 0.00030 4.58241 R7 5.20338 0.00000 0.00000 0.00001 0.00001 5.20340 R8 4.78544 -0.00001 0.00000 -0.00015 -0.00015 4.78529 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 0.00010 0.00010 5.48129 R12 4.29381 0.00001 0.00000 0.00000 0.00000 4.29381 R13 4.58177 0.00000 0.00000 -0.00012 -0.00012 4.58164 R14 5.20292 0.00000 0.00000 -0.00002 -0.00002 5.20290 R15 4.79853 0.00000 0.00000 0.00001 0.00001 4.79854 R16 4.78414 0.00002 0.00000 0.00016 0.00016 4.78430 R17 4.80072 0.00000 0.00000 0.00003 0.00003 4.80075 R18 2.65925 -0.00001 0.00000 -0.00001 -0.00001 2.65923 R19 2.05811 -0.00001 0.00000 -0.00002 -0.00002 2.05810 R20 2.61338 0.00006 0.00000 0.00017 0.00017 2.61356 R21 2.05810 0.00000 0.00000 -0.00001 -0.00001 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 2.04849 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05468 A1 2.09423 0.00000 0.00000 -0.00004 -0.00004 2.09419 A2 2.00980 0.00000 0.00000 0.00005 0.00005 2.00985 A3 2.06377 0.00001 0.00000 -0.00003 -0.00003 2.06374 A4 1.30343 -0.00003 0.00000 -0.00026 -0.00026 1.30317 A5 1.40560 0.00000 0.00000 -0.00002 -0.00002 1.40557 A6 2.09525 0.00000 0.00000 0.00004 0.00004 2.09529 A7 1.57468 -0.00001 0.00000 -0.00004 -0.00004 1.57465 A8 1.90429 0.00000 0.00000 -0.00004 -0.00004 1.90425 A9 1.72543 0.00002 0.00000 0.00011 0.00011 1.72555 A10 2.29504 0.00000 0.00000 -0.00005 -0.00005 2.29499 A11 1.45500 0.00000 0.00000 -0.00002 -0.00002 1.45498 A12 2.04179 0.00001 0.00000 -0.00001 -0.00001 2.04178 A13 1.35938 0.00000 0.00000 -0.00001 -0.00001 1.35937 A14 0.81198 0.00003 0.00000 0.00017 0.00017 0.81215 A15 0.77652 0.00001 0.00000 0.00000 0.00000 0.77652 A16 0.71007 0.00000 0.00000 -0.00007 -0.00007 0.71000 A17 2.09555 0.00000 0.00000 -0.00007 -0.00007 2.09548 A18 2.09391 0.00000 0.00000 0.00011 0.00011 2.09402 A19 1.57424 0.00001 0.00000 0.00004 0.00004 1.57428 A20 1.90468 0.00000 0.00000 -0.00001 -0.00001 1.90468 A21 1.72712 0.00000 0.00000 -0.00007 -0.00007 1.72705 A22 2.29535 0.00000 0.00000 0.00000 0.00000 2.29535 A23 2.01014 0.00000 0.00000 -0.00008 -0.00008 2.01007 A24 1.45536 -0.00001 0.00000 -0.00005 -0.00005 1.45530 A25 2.04069 0.00000 0.00000 0.00004 0.00004 2.04073 A26 1.35772 0.00000 0.00000 0.00007 0.00007 1.35779 A27 2.06329 0.00000 0.00000 0.00007 0.00007 2.06336 A28 1.30170 0.00001 0.00000 0.00018 0.00018 1.30188 A29 1.40637 0.00000 0.00000 -0.00002 -0.00002 1.40635 A30 0.81236 -0.00001 0.00000 -0.00004 -0.00004 0.81232 A31 0.77649 0.00000 0.00000 -0.00002 -0.00002 0.77648 A32 0.71002 0.00000 0.00000 0.00001 0.00001 0.71003 A33 1.56685 0.00001 0.00000 0.00009 0.00009 1.56694 A34 2.11773 0.00000 0.00000 0.00009 0.00009 2.11782 A35 2.05786 -0.00001 0.00000 0.00000 0.00000 2.05786 A36 2.12974 0.00000 0.00000 0.00001 0.00001 2.12974 A37 2.07121 0.00001 0.00000 0.00006 0.00006 2.07127 A38 1.56742 -0.00001 0.00000 -0.00009 -0.00009 1.56733 A39 2.11885 -0.00001 0.00000 -0.00021 -0.00021 2.11864 A40 2.05781 0.00001 0.00000 0.00005 0.00005 2.05786 A41 2.13020 -0.00001 0.00000 -0.00013 -0.00013 2.13007 A42 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A43 0.73939 0.00000 0.00000 -0.00003 -0.00003 0.73936 A44 1.64251 0.00000 0.00000 0.00000 0.00000 1.64251 A45 1.90607 0.00000 0.00000 -0.00004 -0.00004 1.90603 A46 1.54603 0.00000 0.00000 0.00007 0.00007 1.54609 A47 2.22301 0.00001 0.00000 0.00007 0.00007 2.22308 A48 1.21220 0.00000 0.00000 0.00006 0.00006 1.21226 A49 1.60527 -0.00001 0.00000 -0.00010 -0.00010 1.60517 A50 2.10619 -0.00001 0.00000 -0.00007 -0.00007 2.10611 A51 2.09465 0.00000 0.00000 0.00002 0.00002 2.09467 A52 1.99808 0.00001 0.00000 0.00005 0.00005 1.99813 A53 0.73904 0.00000 0.00000 0.00001 0.00001 0.73906 A54 2.22291 -0.00001 0.00000 -0.00006 -0.00006 2.22285 A55 1.21350 -0.00001 0.00000 -0.00006 -0.00006 1.21343 A56 1.60405 0.00001 0.00000 0.00006 0.00006 1.60411 A57 1.64145 -0.00001 0.00000 -0.00009 -0.00009 1.64136 A58 1.90608 0.00000 0.00000 0.00007 0.00007 1.90615 A59 1.54697 0.00000 0.00000 -0.00002 -0.00002 1.54695 A60 2.10515 0.00005 0.00000 0.00046 0.00046 2.10560 A61 2.09516 -0.00001 0.00000 -0.00012 -0.00012 2.09504 A62 1.99876 -0.00004 0.00000 -0.00034 -0.00034 1.99842 D1 2.69183 0.00000 0.00000 0.00013 0.00013 2.69196 D2 -0.00150 0.00001 0.00000 0.00024 0.00024 -0.00126 D3 -2.15203 0.00000 0.00000 0.00009 0.00009 -2.15194 D4 -1.79052 0.00000 0.00000 0.00009 0.00009 -1.79043 D5 -1.35069 0.00000 0.00000 0.00007 0.00007 -1.35062 D6 -1.83338 0.00001 0.00000 0.00016 0.00016 -1.83322 D7 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D8 -2.69394 0.00000 0.00000 0.00011 0.00011 -2.69383 D9 1.43871 0.00000 0.00000 -0.00004 -0.00004 1.43867 D10 1.80022 0.00000 0.00000 -0.00003 -0.00003 1.80019 D11 2.24005 -0.00001 0.00000 -0.00006 -0.00006 2.24000 D12 1.75736 0.00000 0.00000 0.00003 0.00003 1.75740 D13 -1.43980 0.00001 0.00000 0.00004 0.00004 -1.43976 D14 2.15006 0.00001 0.00000 0.00016 0.00016 2.15021 D15 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00047 D16 0.36103 0.00000 0.00000 0.00001 0.00001 0.36104 D17 0.80087 0.00000 0.00000 -0.00001 -0.00001 0.80085 D18 0.31818 0.00001 0.00000 0.00008 0.00008 0.31825 D19 -1.80204 0.00000 0.00000 -0.00003 -0.00003 -1.80206 D20 1.78782 0.00000 0.00000 0.00009 0.00009 1.78791 D21 -0.36272 -0.00001 0.00000 -0.00006 -0.00006 -0.36278 D22 -0.00121 0.00000 0.00000 -0.00006 -0.00006 -0.00126 D23 0.43863 -0.00001 0.00000 -0.00008 -0.00008 0.43855 D24 -0.04406 0.00000 0.00000 0.00001 0.00001 -0.04405 D25 -2.24110 -0.00002 0.00000 -0.00011 -0.00011 -2.24120 D26 1.34876 -0.00002 0.00000 0.00001 0.00001 1.34877 D27 -0.80178 -0.00002 0.00000 -0.00014 -0.00014 -0.80192 D28 -0.44027 -0.00002 0.00000 -0.00014 -0.00014 -0.44041 D29 -0.00043 -0.00003 0.00000 -0.00016 -0.00016 -0.00059 D30 -0.48312 -0.00001 0.00000 -0.00007 -0.00007 -0.48319 D31 -1.76061 0.00000 0.00000 0.00001 0.00001 -1.76060 D32 1.82925 0.00001 0.00000 0.00012 0.00012 1.82937 D33 -0.32129 0.00000 0.00000 -0.00003 -0.00003 -0.32131 D34 0.04023 0.00000 0.00000 -0.00002 -0.00002 0.04020 D35 0.48006 0.00000 0.00000 -0.00005 -0.00005 0.48001 D36 -0.00263 0.00001 0.00000 0.00004 0.00004 -0.00259 D37 2.17770 -0.00001 0.00000 -0.00010 -0.00010 2.17759 D38 -1.95762 -0.00001 0.00000 0.00000 0.00000 -1.95762 D39 0.00099 0.00000 0.00000 -0.00002 -0.00002 0.00097 D40 2.14885 0.00000 0.00000 0.00009 0.00009 2.14894 D41 -2.09765 0.00000 0.00000 -0.00006 -0.00006 -2.09771 D42 0.05021 0.00000 0.00000 0.00004 0.00004 0.05025 D43 1.78190 0.00002 0.00000 0.00014 0.00014 1.78204 D44 -2.35343 0.00002 0.00000 0.00025 0.00025 -2.35318 D45 2.79883 -0.00001 0.00000 -0.00007 -0.00007 2.79876 D46 -1.33649 -0.00001 0.00000 0.00003 0.00003 -1.33646 D47 0.00099 0.00000 0.00000 -0.00002 -0.00002 0.00097 D48 -2.14767 -0.00001 0.00000 0.00007 0.00007 -2.14760 D49 2.09996 -0.00001 0.00000 -0.00009 -0.00009 2.09987 D50 -0.04870 -0.00001 0.00000 0.00000 0.00000 -0.04870 D51 -2.17487 -0.00001 0.00000 -0.00019 -0.00019 -2.17506 D52 1.95966 -0.00001 0.00000 -0.00011 -0.00011 1.95955 D53 -1.78263 0.00001 0.00000 0.00012 0.00012 -1.78251 D54 2.35190 0.00001 0.00000 0.00020 0.00020 2.35210 D55 -2.79926 0.00001 0.00000 0.00007 0.00007 -2.79919 D56 1.33527 0.00000 0.00000 0.00015 0.00015 1.33542 D57 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00046 D58 2.19864 -0.00001 0.00000 -0.00028 -0.00028 2.19836 D59 -0.70585 0.00000 0.00000 0.00006 0.00006 -0.70580 D60 -2.19790 0.00000 0.00000 -0.00016 -0.00016 -2.19806 D61 0.00122 -0.00002 0.00000 -0.00045 -0.00045 0.00077 D62 -2.90328 0.00000 0.00000 -0.00011 -0.00011 -2.90339 D63 0.70501 0.00001 0.00000 0.00013 0.00013 0.70514 D64 2.90413 0.00000 0.00000 -0.00015 -0.00015 2.90397 D65 -0.00037 0.00001 0.00000 0.00018 0.00018 -0.00019 D66 -0.93301 -0.00001 0.00000 -0.00020 -0.00020 -0.93322 D67 -1.43168 -0.00001 0.00000 -0.00017 -0.00017 -1.43185 D68 0.57827 0.00000 0.00000 0.00001 0.00001 0.57829 D69 -3.01582 -0.00001 0.00000 -0.00009 -0.00009 -3.01591 D70 1.96814 0.00000 0.00000 0.00009 0.00009 1.96823 D71 1.46947 0.00000 0.00000 0.00012 0.00012 1.46959 D72 -2.80376 0.00001 0.00000 0.00030 0.00030 -2.80346 D73 -0.11467 0.00000 0.00000 0.00020 0.00020 -0.11447 D74 1.43236 0.00000 0.00000 -0.00007 -0.00007 1.43229 D75 0.93165 0.00001 0.00000 0.00007 0.00007 0.93172 D76 -0.57868 0.00000 0.00000 0.00001 0.00001 -0.57867 D77 3.01598 0.00000 0.00000 0.00001 0.00001 3.01600 D78 -1.47040 0.00001 0.00000 0.00027 0.00027 -1.47013 D79 -1.97111 0.00002 0.00000 0.00041 0.00041 -1.97070 D80 2.80175 0.00001 0.00000 0.00034 0.00034 2.80209 D81 0.11322 0.00001 0.00000 0.00035 0.00035 0.11357 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-8.747497D-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 -1.576533 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 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\31-Oct-201 2\0\\# opt=modredundant b3lyp/6-31g(d) geom=connectivity\\Title Card R equired\\0,1\C,-1.576533,0.693654,-0.227778\H,-2.075579,1.237477,0.569 236\C,-1.577301,-0.692303,-0.226813\H,-1.474856,-1.236181,-1.159098\H, -2.075836,-1.234151,0.571832\H,-1.472894,1.235861,-1.160941\C,1.32341, 0.703273,-0.289493\C,1.322509,-0.703941,-0.2899\H,1.87142,1.212891,-1. 080776\H,1.870842,-1.213749,-1.080824\C,0.44628,-1.437562,0.489111\H,0 .125818,-1.069554,1.457108\H,0.393114,-2.517849,0.377604\C,0.447648,1. 436968,0.489779\H,0.126856,1.067345,1.45693\H,0.395034,2.517374,0.3795 03\\Version=EM64L-G09RevC.01\State=1-A\HF=-234.5438963\RMSD=9.382e-09\ RMSF=2.992e-05\Dipole=-0.1549935,-0.0001392,0.0025229\Quadrupole=-2.21 67605,1.507429,0.7093314,0.0010288,-1.9255915,0.0004936\PG=C01 [X(C6H1 0)]\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 1 minutes 4.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 15:34:20 2012.