Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/67176/Gau-30564.inp -scrdir=/home/rzepa/run/67176/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30565. 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 29-Nov-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3028982.cx1b/rwf --------------------------------------------------------------- # wB97XD/6-311G(d,p) opt(calcfc,ts,noeigentest) freq output=wfn --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99/6=100/99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.6003 1.0215 0.3128 C -0.6003 -1.0215 0.3128 C 0.95029 1.24629 1.7332 C 0.47838 0.55459 2.78699 C -0.47838 -0.55459 2.78699 C -0.95029 -1.24629 1.7332 C 0.34158 -1.7577 -0.37291 C 0.66139 -1.6087 -1.74351 C 0.32401 -0.6353 -2.67811 C -0.32401 0.6353 -2.67811 C -0.66139 1.6087 -1.74351 C -0.34158 1.7577 -0.37291 H 1.3474 0.50259 -0.2803 H -1.3474 -0.50259 -0.2803 H 1.68949 2.02629 1.9277 H 0.83797 0.84669 3.7724 H -0.83797 -0.84669 3.7724 H -1.68949 -2.02629 1.9277 H 0.93218 -2.48241 0.18759 H 1.28379 -2.4073 -2.14701 H 0.60521 -0.92739 -3.69111 H -0.60521 0.92739 -3.69111 H -1.28379 2.4073 -2.14701 H -0.93218 2.48241 0.18759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4801 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.3782 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.4801 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3782 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0859 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.346 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4648 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.346 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(6,18) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4153 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.09 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.391 calculate D2E/DX2 analytically ! ! R17 R(8,20) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(9,21) 1.0911 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.391 calculate D2E/DX2 analytically ! ! R21 R(10,22) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.4153 calculate D2E/DX2 analytically ! ! R23 R(11,23) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(12,24) 1.09 calculate D2E/DX2 analytically ! ! A1 A(3,1,12) 123.916 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 115.7248 calculate D2E/DX2 analytically ! ! A3 A(12,1,13) 116.9823 calculate D2E/DX2 analytically ! ! A4 A(6,2,7) 123.916 calculate D2E/DX2 analytically ! ! A5 A(6,2,14) 115.7248 calculate D2E/DX2 analytically ! ! A6 A(7,2,14) 116.9823 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 126.1859 calculate D2E/DX2 analytically ! ! A8 A(1,3,15) 116.0699 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 117.705 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 128.1807 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 117.0575 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 114.7608 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 128.1807 calculate D2E/DX2 analytically ! ! A14 A(4,5,17) 114.7608 calculate D2E/DX2 analytically ! ! A15 A(6,5,17) 117.0575 calculate D2E/DX2 analytically ! ! A16 A(2,6,5) 126.1859 calculate D2E/DX2 analytically ! ! A17 A(2,6,18) 116.0699 calculate D2E/DX2 analytically ! ! A18 A(5,6,18) 117.705 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 125.4533 calculate D2E/DX2 analytically ! ! A20 A(2,7,19) 118.0087 calculate D2E/DX2 analytically ! ! A21 A(8,7,19) 116.4577 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 132.0326 calculate D2E/DX2 analytically ! ! A23 A(7,8,20) 114.2309 calculate D2E/DX2 analytically ! ! A24 A(9,8,20) 113.7355 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 137.1892 calculate D2E/DX2 analytically ! ! A26 A(8,9,21) 111.9588 calculate D2E/DX2 analytically ! ! A27 A(10,9,21) 110.8283 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 137.1892 calculate D2E/DX2 analytically ! ! A29 A(9,10,22) 110.8283 calculate D2E/DX2 analytically ! ! A30 A(11,10,22) 111.9588 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 132.0326 calculate D2E/DX2 analytically ! ! A32 A(10,11,23) 113.7355 calculate D2E/DX2 analytically ! ! A33 A(12,11,23) 114.2309 calculate D2E/DX2 analytically ! ! A34 A(1,12,11) 125.4533 calculate D2E/DX2 analytically ! ! A35 A(1,12,24) 118.0087 calculate D2E/DX2 analytically ! ! A36 A(11,12,24) 116.4577 calculate D2E/DX2 analytically ! ! D1 D(12,1,3,4) 98.1557 calculate D2E/DX2 analytically ! ! D2 D(12,1,3,15) -84.1845 calculate D2E/DX2 analytically ! ! D3 D(13,1,3,4) -103.278 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,15) 74.3818 calculate D2E/DX2 analytically ! ! D5 D(3,1,12,11) 177.1789 calculate D2E/DX2 analytically ! ! D6 D(3,1,12,24) -6.2058 calculate D2E/DX2 analytically ! ! D7 D(13,1,12,11) 18.8588 calculate D2E/DX2 analytically ! ! D8 D(13,1,12,24) -164.5259 calculate D2E/DX2 analytically ! ! D9 D(7,2,6,5) 98.1557 calculate D2E/DX2 analytically ! ! D10 D(7,2,6,18) -84.1845 calculate D2E/DX2 analytically ! ! D11 D(14,2,6,5) -103.278 calculate D2E/DX2 analytically ! ! D12 D(14,2,6,18) 74.3818 calculate D2E/DX2 analytically ! ! D13 D(6,2,7,8) 177.1789 calculate D2E/DX2 analytically ! ! D14 D(6,2,7,19) -6.2058 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,8) 18.8588 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,19) -164.5259 calculate D2E/DX2 analytically ! ! D17 D(1,3,4,5) -0.4354 calculate D2E/DX2 analytically ! ! D18 D(1,3,4,16) 179.9655 calculate D2E/DX2 analytically ! ! D19 D(15,3,4,5) -178.061 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,16) 2.3398 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 10.2432 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,17) -170.1499 calculate D2E/DX2 analytically ! ! D23 D(16,4,5,6) -170.1499 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,17) 9.4569 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,2) -0.4354 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,18) -178.061 calculate D2E/DX2 analytically ! ! D27 D(17,5,6,2) 179.9655 calculate D2E/DX2 analytically ! ! D28 D(17,5,6,18) 2.3398 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,9) 11.1352 calculate D2E/DX2 analytically ! ! D30 D(2,7,8,20) -168.4631 calculate D2E/DX2 analytically ! ! D31 D(19,7,8,9) -165.5269 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,20) 14.8748 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,10) 7.8272 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,21) -170.1692 calculate D2E/DX2 analytically ! ! D35 D(20,8,9,10) -172.573 calculate D2E/DX2 analytically ! ! D36 D(20,8,9,21) 9.4306 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 17.2419 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,22) -164.7462 calculate D2E/DX2 analytically ! ! D39 D(21,9,10,11) -164.7462 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,22) 13.2656 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 7.8272 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,23) -172.573 calculate D2E/DX2 analytically ! ! D43 D(22,10,11,12) -170.1692 calculate D2E/DX2 analytically ! ! D44 D(22,10,11,23) 9.4306 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,1) 11.1352 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,24) -165.5269 calculate D2E/DX2 analytically ! ! D47 D(23,11,12,1) -168.4631 calculate D2E/DX2 analytically ! ! D48 D(23,11,12,24) 14.8748 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 144. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600297 1.021497 0.312795 2 6 0 -0.600297 -1.021497 0.312795 3 6 0 0.950289 1.246291 1.733198 4 6 0 0.478377 0.554592 2.786993 5 6 0 -0.478377 -0.554592 2.786993 6 6 0 -0.950289 -1.246291 1.733198 7 6 0 0.341584 -1.757700 -0.372912 8 6 0 0.661394 -1.608699 -1.743510 9 6 0 0.324007 -0.635295 -2.678110 10 6 0 -0.324007 0.635295 -2.678110 11 6 0 -0.661394 1.608699 -1.743510 12 6 0 -0.341584 1.757700 -0.372912 13 1 0 1.347398 0.502593 -0.280301 14 1 0 -1.347398 -0.502593 -0.280301 15 1 0 1.689493 2.026286 1.927705 16 1 0 0.837973 0.846688 3.772397 17 1 0 -0.837973 -0.846688 3.772397 18 1 0 -1.689493 -2.026286 1.927705 19 1 0 0.932176 -2.482405 0.187590 20 1 0 1.283792 -2.407302 -2.147008 21 1 0 0.605212 -0.927395 -3.691109 22 1 0 -0.605212 0.927395 -3.691109 23 1 0 -1.283792 2.407302 -2.147008 24 1 0 -0.932176 2.482405 0.187590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.369652 0.000000 3 C 1.480058 3.092689 0.000000 4 C 2.520818 3.125580 1.345969 0.000000 5 C 3.125580 2.520818 2.528785 1.464810 0.000000 6 C 3.092689 1.480058 3.134512 2.528785 1.345969 7 C 2.874206 1.378162 3.718896 3.917960 3.479197 8 C 3.339170 2.482955 4.507985 5.023822 4.789121 9 C 3.430279 3.154204 4.836552 5.595268 5.524282 10 C 3.154204 3.430279 4.632147 5.524282 5.595268 11 C 2.482955 3.339170 3.849203 4.789121 5.023822 12 C 1.378162 2.874206 2.523129 3.479197 3.917960 13 H 1.085902 2.543252 2.182879 3.188447 3.722820 14 H 2.543252 1.085902 3.520247 3.722820 3.188447 15 H 2.191776 4.140055 1.092084 2.090708 3.478357 16 H 3.472159 4.186595 2.081016 1.088875 2.160412 17 H 4.186595 3.472159 3.425897 2.160412 1.088875 18 H 4.140055 2.191776 4.209043 3.478357 2.090708 19 H 3.521810 2.120944 4.036386 4.023206 3.530301 20 H 4.274863 3.394242 5.340034 5.810841 5.557170 21 H 4.453027 4.182506 5.853810 6.646667 6.578675 22 H 4.182506 4.453027 5.651936 6.578675 6.646667 23 H 3.394242 4.274863 4.625480 5.557170 5.810841 24 H 2.120944 3.521810 2.731402 3.530301 4.023206 6 7 8 9 10 6 C 0.000000 7 C 2.523129 0.000000 8 C 3.849203 1.415280 0.000000 9 C 4.632147 2.563989 1.390979 0.000000 10 C 4.836552 3.388713 2.622976 1.426296 0.000000 11 C 4.507985 3.770563 3.478710 2.622976 1.390979 12 C 3.718896 3.581167 3.770563 3.388713 2.563989 13 H 3.520247 2.475715 2.658785 2.844575 2.925866 14 H 2.182879 2.106307 2.720239 2.925866 2.844575 15 H 4.209043 4.629066 5.267630 5.492003 5.215608 16 H 3.425897 4.920653 6.040309 6.638484 6.557737 17 H 2.081016 4.405098 5.766627 6.557737 6.638484 18 H 1.092084 3.080625 4.379368 5.215608 5.492003 19 H 2.731402 1.090027 2.136781 3.463224 4.417045 20 H 4.625480 2.111197 1.089934 2.084051 3.482023 21 H 5.651936 3.430646 2.064092 1.091130 2.081253 22 H 5.853810 4.372252 3.439361 2.081253 1.091130 23 H 5.340034 4.810042 4.480494 3.482023 2.084051 24 H 4.036386 4.462636 4.796431 4.417045 3.463224 11 12 13 14 15 11 C 0.000000 12 C 1.415280 0.000000 13 H 2.720239 2.106307 0.000000 14 H 2.658785 2.475715 2.876165 0.000000 15 H 4.379368 3.080625 2.704433 4.526944 0.000000 16 H 5.766627 4.405098 4.099057 4.797995 2.349346 17 H 6.040309 4.920653 4.797995 4.099057 4.247934 18 H 5.267630 4.629066 4.526944 2.704433 5.276446 19 H 4.796431 4.462636 3.049844 3.055329 4.891812 20 H 4.480494 4.810042 3.457764 3.746421 6.035278 21 H 3.439361 4.372252 3.772177 3.953069 6.439795 22 H 2.064092 3.430646 3.953069 3.772177 6.168006 23 H 1.089934 2.111197 3.746421 3.457764 5.058545 24 H 2.136781 1.090027 3.055329 3.049844 3.179495 16 17 18 19 20 16 H 0.000000 17 H 2.382501 0.000000 18 H 4.247934 2.349346 0.000000 19 H 4.893115 4.319703 3.179495 0.000000 20 H 6.769531 6.478947 5.058545 2.362122 0.000000 21 H 7.674989 7.602184 6.168006 4.191571 2.243846 22 H 7.602184 7.674989 6.439795 5.388376 4.131923 23 H 6.478947 6.769531 6.035278 5.854067 5.456455 24 H 4.319703 4.893115 4.891812 5.303315 5.854067 21 22 23 24 21 H 0.000000 22 H 2.214807 0.000000 23 H 4.131923 2.243846 0.000000 24 H 5.388376 4.191571 2.362122 0.000000 Stoichiometry C12H12 Framework group C2[X(C12H12)] Deg. of freedom 34 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711098 0.947709 0.312795 2 6 0 0.711098 -0.947709 0.312795 3 6 0 -0.783583 1.357309 1.733198 4 6 0 -0.327291 0.655208 2.786993 5 6 0 0.327291 -0.655208 2.786993 6 6 0 0.783583 -1.357309 1.733198 7 6 0 1.753513 -0.362467 -0.372912 8 6 0 1.739327 -0.009935 -1.743510 9 6 0 0.711098 0.054035 -2.678110 10 6 0 -0.711098 -0.054035 -2.678110 11 6 0 -1.739327 0.009935 -1.743510 12 6 0 -1.753513 0.362467 -0.372912 13 1 0 0.055721 1.437003 -0.280301 14 1 0 -0.055721 -1.437003 -0.280301 15 1 0 -1.218296 2.340080 1.927705 16 1 0 -0.458172 1.099617 3.772397 17 1 0 0.458172 -1.099617 3.772397 18 1 0 1.218296 -2.340080 1.927705 19 1 0 2.649885 -0.096926 0.187590 20 1 0 2.716147 0.256463 -2.147008 21 1 0 1.089030 0.200888 -3.691109 22 1 0 -1.089030 -0.200888 -3.691109 23 1 0 -2.716147 -0.256463 -2.147008 24 1 0 -2.649885 0.096926 0.187590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5793823 0.7766847 0.6058357 Standard basis: 6-311G(d,p) (5D, 7F) There are 144 symmetry adapted basis functions of A symmetry. There are 144 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 288 basis functions, 480 primitive gaussians, 300 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 630.3611349210 Hartrees. NAtoms= 24 NActive= 24 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 630.3439281630 Hartrees. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T NBF= 144 144 NBsUse= 288 1.00D-06 NBFU= 144 144 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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 (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -464.315235056 A.U. after 15 cycles Convg = 0.8977D-08 -V/T = 2.0049 Range of M.O.s used for correlation: 1 288 NBasis= 288 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 288 NOA= 42 NOB= 42 NVA= 246 NVB= 246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 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=111111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 36 vectors produced by pass 0 Test12= 2.65D-10 2.56D-07 XBig12= 8.85D-02 1.02D-01. AX will form 36 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 1 Test12= 2.65D-10 2.56D-07 XBig12= 1.44D-02 4.14D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 2 Test12= 2.65D-10 2.56D-07 XBig12= 1.12D-03 1.16D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 3 Test12= 2.65D-10 2.56D-07 XBig12= 2.36D-05 1.06D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 4 Test12= 2.65D-10 2.56D-07 XBig12= 5.02D-07 8.29D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 5 Test12= 2.65D-10 2.56D-07 XBig12= 5.23D-09 9.86D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 8 vectors produced by pass 6 Test12= 2.65D-10 2.56D-07 XBig12= 5.02D-11 8.22D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 217 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.30345 -10.30344 -10.29638 -10.29637 -10.29339 Alpha occ. eigenvalues -- -10.29306 -10.29190 -10.29147 -10.28952 -10.28952 Alpha occ. eigenvalues -- -10.28698 -10.28698 -0.94328 -0.91195 -0.90395 Alpha occ. eigenvalues -- -0.85758 -0.85531 -0.78485 -0.77134 -0.70060 Alpha occ. eigenvalues -- -0.69668 -0.64082 -0.60531 -0.59687 -0.59135 Alpha occ. eigenvalues -- -0.57823 -0.53898 -0.53452 -0.52547 -0.51485 Alpha occ. eigenvalues -- -0.47762 -0.47134 -0.45265 -0.44026 -0.42854 Alpha occ. eigenvalues -- -0.42465 -0.41164 -0.40448 -0.39822 -0.30876 Alpha occ. eigenvalues -- -0.29768 -0.28406 Alpha virt. eigenvalues -- 0.01138 0.02935 0.03541 0.11600 0.12659 Alpha virt. eigenvalues -- 0.13922 0.14084 0.15488 0.16448 0.16928 Alpha virt. eigenvalues -- 0.17803 0.18798 0.18990 0.20970 0.21475 Alpha virt. eigenvalues -- 0.21985 0.22272 0.23675 0.30239 0.31686 Alpha virt. eigenvalues -- 0.33249 0.34910 0.35966 0.37795 0.38626 Alpha virt. eigenvalues -- 0.39274 0.41504 0.41854 0.42319 0.43426 Alpha virt. eigenvalues -- 0.44927 0.46376 0.47007 0.47802 0.48208 Alpha virt. eigenvalues -- 0.49330 0.49580 0.50084 0.50540 0.52286 Alpha virt. eigenvalues -- 0.52731 0.52891 0.53198 0.55701 0.56489 Alpha virt. eigenvalues -- 0.58309 0.58323 0.60175 0.60655 0.61501 Alpha virt. eigenvalues -- 0.62214 0.65175 0.65835 0.66561 0.66956 Alpha virt. eigenvalues -- 0.68117 0.68149 0.68955 0.69330 0.70110 Alpha virt. eigenvalues -- 0.70523 0.72364 0.72554 0.73397 0.73561 Alpha virt. eigenvalues -- 0.74428 0.75334 0.76690 0.79038 0.80267 Alpha virt. eigenvalues -- 0.81505 0.81987 0.83004 0.84153 0.85104 Alpha virt. eigenvalues -- 0.85865 0.90318 0.90702 0.91166 0.94108 Alpha virt. eigenvalues -- 0.97139 1.00880 1.01358 1.01808 1.03985 Alpha virt. eigenvalues -- 1.06799 1.08783 1.08958 1.12931 1.15951 Alpha virt. eigenvalues -- 1.17198 1.17754 1.20245 1.21146 1.22925 Alpha virt. eigenvalues -- 1.25099 1.25435 1.32942 1.33542 1.33865 Alpha virt. eigenvalues -- 1.39665 1.41106 1.43594 1.45751 1.46922 Alpha virt. eigenvalues -- 1.47299 1.49473 1.53301 1.54805 1.56360 Alpha virt. eigenvalues -- 1.56501 1.57502 1.59565 1.59908 1.60136 Alpha virt. eigenvalues -- 1.63618 1.64992 1.65345 1.67339 1.68846 Alpha virt. eigenvalues -- 1.71959 1.72136 1.73757 1.77286 1.77316 Alpha virt. eigenvalues -- 1.79207 1.81069 1.81560 1.82425 1.83671 Alpha virt. eigenvalues -- 1.84900 1.85924 1.85991 1.88324 1.89020 Alpha virt. eigenvalues -- 1.90334 1.90761 1.91237 1.93383 1.94279 Alpha virt. eigenvalues -- 1.95054 1.96869 2.01268 2.01537 2.02888 Alpha virt. eigenvalues -- 2.03830 2.05063 2.06672 2.09158 2.11021 Alpha virt. eigenvalues -- 2.11598 2.12904 2.15257 2.17389 2.17747 Alpha virt. eigenvalues -- 2.20512 2.23878 2.25997 2.26889 2.31273 Alpha virt. eigenvalues -- 2.32430 2.32760 2.33976 2.36233 2.37928 Alpha virt. eigenvalues -- 2.40734 2.41858 2.43844 2.47358 2.48114 Alpha virt. eigenvalues -- 2.50721 2.52043 2.56114 2.60465 2.61946 Alpha virt. eigenvalues -- 2.64490 2.64690 2.67319 2.68228 2.69435 Alpha virt. eigenvalues -- 2.70745 2.71568 2.71798 2.73999 2.74994 Alpha virt. eigenvalues -- 2.75505 2.76587 2.79164 2.80668 2.81811 Alpha virt. eigenvalues -- 2.85023 2.85129 2.85609 2.87207 2.90156 Alpha virt. eigenvalues -- 2.90224 2.92530 2.95172 2.96580 2.97018 Alpha virt. eigenvalues -- 2.98893 3.03947 3.05511 3.08261 3.08652 Alpha virt. eigenvalues -- 3.10811 3.16328 3.19877 3.20545 3.31409 Alpha virt. eigenvalues -- 3.32724 3.36215 3.38420 3.41747 3.48125 Alpha virt. eigenvalues -- 3.51809 3.54018 3.58109 3.59491 3.61952 Alpha virt. eigenvalues -- 3.62871 3.69576 3.93775 3.99931 4.02827 Alpha virt. eigenvalues -- 4.04179 4.06851 4.08304 4.10557 4.16161 Alpha virt. eigenvalues -- 4.18794 4.49574 4.58420 4.78646 23.66663 Alpha virt. eigenvalues -- 23.80964 23.87906 23.93835 23.98250 24.08213 Alpha virt. eigenvalues -- 24.18277 24.22934 24.25184 24.35332 24.37543 Alpha virt. eigenvalues -- 24.40193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148735 0.061754 0.369412 -0.078772 -0.008509 -0.009137 2 C 0.061754 5.148735 -0.009137 -0.008509 -0.078772 0.369412 3 C 0.369412 -0.009137 4.902822 0.630896 -0.064723 -0.011050 4 C -0.078772 -0.008509 0.630896 4.887698 0.394325 -0.064723 5 C -0.008509 -0.078772 -0.064723 0.394325 4.887698 0.630896 6 C -0.009137 0.369412 -0.011050 -0.064723 0.630896 4.902822 7 C -0.028119 0.518251 0.000413 0.001425 0.000573 -0.072565 8 C -0.012064 -0.080711 0.000612 -0.000108 0.000027 0.004478 9 C 0.001868 -0.007743 0.000026 -0.000014 -0.000002 -0.000406 10 C -0.007743 0.001868 -0.000406 -0.000002 -0.000014 0.000026 11 C -0.080711 -0.012064 0.004478 0.000027 -0.000108 0.000612 12 C 0.518251 -0.028119 -0.072565 0.000573 0.001425 0.000413 13 H 0.419093 -0.023489 -0.029186 0.000821 0.001075 0.000789 14 H -0.023489 0.419093 0.000789 0.001075 0.000821 -0.029186 15 H -0.046825 0.001260 0.414820 -0.032562 0.006637 -0.000542 16 H 0.006893 0.000126 -0.035062 0.415040 -0.041817 0.005891 17 H 0.000126 0.006893 0.005891 -0.041817 0.415040 -0.035062 18 H 0.001260 -0.046825 -0.000542 0.006637 -0.032562 0.414820 19 H 0.001130 -0.048121 -0.000606 0.000258 0.001149 -0.001926 20 H 0.000040 0.006705 -0.000008 0.000004 -0.000007 -0.000348 21 H -0.000083 -0.000188 0.000001 0.000000 0.000000 0.000015 22 H -0.000188 -0.000083 0.000015 0.000000 0.000000 0.000001 23 H 0.006705 0.000040 -0.000348 -0.000007 0.000004 -0.000008 24 H -0.048121 0.001130 -0.001926 0.001149 0.000258 -0.000606 7 8 9 10 11 12 1 C -0.028119 -0.012064 0.001868 -0.007743 -0.080711 0.518251 2 C 0.518251 -0.080711 -0.007743 0.001868 -0.012064 -0.028119 3 C 0.000413 0.000612 0.000026 -0.000406 0.004478 -0.072565 4 C 0.001425 -0.000108 -0.000014 -0.000002 0.000027 0.000573 5 C 0.000573 0.000027 -0.000002 -0.000014 -0.000108 0.001425 6 C -0.072565 0.004478 -0.000406 0.000026 0.000612 0.000413 7 C 4.936417 0.491575 -0.072892 -0.006711 0.003540 -0.007592 8 C 0.491575 4.880969 0.560773 -0.070772 -0.003480 0.003540 9 C -0.072892 0.560773 4.893611 0.483226 -0.070772 -0.006711 10 C -0.006711 -0.070772 0.483226 4.893611 0.560773 -0.072892 11 C 0.003540 -0.003480 -0.070772 0.560773 4.880969 0.491575 12 C -0.007592 0.003540 -0.006711 -0.072892 0.491575 4.936417 13 H -0.011468 0.004652 0.004431 -0.000123 -0.008399 -0.038589 14 H -0.038589 -0.008399 -0.000123 0.004431 0.004652 -0.011468 15 H 0.000035 -0.000085 -0.000006 0.000066 -0.000082 -0.000978 16 H -0.000013 -0.000002 0.000000 0.000000 0.000014 -0.000240 17 H -0.000240 0.000014 0.000000 0.000000 -0.000002 -0.000013 18 H -0.000978 -0.000082 0.000066 -0.000006 -0.000085 0.000035 19 H 0.416268 -0.028745 0.006794 -0.000061 -0.000122 -0.000070 20 H -0.043708 0.411183 -0.030293 0.006996 -0.000206 -0.000043 21 H 0.007100 -0.036635 0.407642 -0.038274 0.006840 -0.000280 22 H -0.000280 0.006840 -0.038274 0.407642 -0.036635 0.007100 23 H -0.000043 -0.000206 0.006996 -0.030293 0.411183 -0.043708 24 H -0.000070 -0.000122 -0.000061 0.006794 -0.028745 0.416268 13 14 15 16 17 18 1 C 0.419093 -0.023489 -0.046825 0.006893 0.000126 0.001260 2 C -0.023489 0.419093 0.001260 0.000126 0.006893 -0.046825 3 C -0.029186 0.000789 0.414820 -0.035062 0.005891 -0.000542 4 C 0.000821 0.001075 -0.032562 0.415040 -0.041817 0.006637 5 C 0.001075 0.000821 0.006637 -0.041817 0.415040 -0.032562 6 C 0.000789 -0.029186 -0.000542 0.005891 -0.035062 0.414820 7 C -0.011468 -0.038589 0.000035 -0.000013 -0.000240 -0.000978 8 C 0.004652 -0.008399 -0.000085 -0.000002 0.000014 -0.000082 9 C 0.004431 -0.000123 -0.000006 0.000000 0.000000 0.000066 10 C -0.000123 0.004431 0.000066 0.000000 0.000000 -0.000006 11 C -0.008399 0.004652 -0.000082 0.000014 -0.000002 -0.000085 12 C -0.038589 -0.011468 -0.000978 -0.000240 -0.000013 0.000035 13 H 0.497437 0.001772 -0.000304 -0.000316 -0.000017 -0.000136 14 H 0.001772 0.497437 -0.000136 -0.000017 -0.000316 -0.000304 15 H -0.000304 -0.000136 0.537021 -0.009840 -0.000198 0.000042 16 H -0.000316 -0.000017 -0.009840 0.551836 -0.006591 -0.000198 17 H -0.000017 -0.000316 -0.000198 -0.006591 0.551836 -0.009840 18 H -0.000136 -0.000304 0.000042 -0.000198 -0.009840 0.537021 19 H 0.000186 0.005267 0.000019 0.000000 -0.000094 0.001107 20 H -0.000197 0.000069 0.000000 0.000000 -0.000001 0.000025 21 H 0.000224 0.000044 -0.000001 0.000000 0.000000 -0.000001 22 H 0.000044 0.000224 -0.000001 0.000000 0.000000 -0.000001 23 H 0.000069 -0.000197 0.000025 -0.000001 0.000000 0.000000 24 H 0.005267 0.000186 0.001107 -0.000094 0.000000 0.000019 19 20 21 22 23 24 1 C 0.001130 0.000040 -0.000083 -0.000188 0.006705 -0.048121 2 C -0.048121 0.006705 -0.000188 -0.000083 0.000040 0.001130 3 C -0.000606 -0.000008 0.000001 0.000015 -0.000348 -0.001926 4 C 0.000258 0.000004 0.000000 0.000000 -0.000007 0.001149 5 C 0.001149 -0.000007 0.000000 0.000000 0.000004 0.000258 6 C -0.001926 -0.000348 0.000015 0.000001 -0.000008 -0.000606 7 C 0.416268 -0.043708 0.007100 -0.000280 -0.000043 -0.000070 8 C -0.028745 0.411183 -0.036635 0.006840 -0.000206 -0.000122 9 C 0.006794 -0.030293 0.407642 -0.038274 0.006996 -0.000061 10 C -0.000061 0.006996 -0.038274 0.407642 -0.030293 0.006794 11 C -0.000122 -0.000206 0.006840 -0.036635 0.411183 -0.028745 12 C -0.000070 -0.000043 -0.000280 0.007100 -0.043708 0.416268 13 H 0.000186 -0.000197 0.000224 0.000044 0.000069 0.005267 14 H 0.005267 0.000069 0.000044 0.000224 -0.000197 0.000186 15 H 0.000019 0.000000 -0.000001 -0.000001 0.000025 0.001107 16 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000094 17 H -0.000094 -0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.001107 0.000025 -0.000001 -0.000001 0.000000 0.000019 19 H 0.542839 -0.007723 -0.000287 0.000014 0.000000 0.000017 20 H -0.007723 0.556363 -0.012210 -0.000307 0.000014 0.000000 21 H -0.000287 -0.012210 0.562884 -0.012112 -0.000307 0.000014 22 H 0.000014 -0.000307 -0.012112 0.562884 -0.012210 -0.000287 23 H 0.000000 0.000014 -0.000307 -0.012210 0.556363 -0.007723 24 H 0.000017 0.000000 0.000014 -0.000287 -0.007723 0.542839 Mulliken atomic charges: 1 1 C -0.191506 2 C -0.191506 3 C -0.104616 4 C -0.113415 5 C -0.113415 6 C -0.104616 7 C -0.092330 8 C -0.123254 9 C -0.138136 10 C -0.138136 11 C -0.123254 12 C -0.092330 13 H 0.176365 14 H 0.176365 15 H 0.130529 16 H 0.114390 17 H 0.114390 18 H 0.130529 19 H 0.112707 20 H 0.113653 21 H 0.115614 22 H 0.115614 23 H 0.113653 24 H 0.112707 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015141 2 C -0.015141 3 C 0.025913 4 C 0.000975 5 C 0.000975 6 C 0.025913 7 C 0.020377 8 C -0.009601 9 C -0.022523 10 C -0.022523 11 C -0.009601 12 C 0.020377 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.304996 2 C -0.304996 3 C -0.795402 4 C -0.557841 5 C -0.557841 6 C -0.795402 7 C -0.446712 8 C -0.692472 9 C -0.698906 10 C -0.698906 11 C -0.692472 12 C -0.446712 13 H 0.272401 14 H 0.272401 15 H 0.606628 16 H 0.756445 17 H 0.756445 18 H 0.606628 19 H 0.476609 20 H 0.650065 21 H 0.734180 22 H 0.734180 23 H 0.650065 24 H 0.476609 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032594 2 C -0.032594 3 C -0.188774 4 C 0.198604 5 C 0.198604 6 C -0.188774 7 C 0.029897 8 C -0.042407 9 C 0.035274 10 C 0.035274 11 C -0.042407 12 C 0.029897 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1986.6126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6521 Tot= 0.6521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3364 YY= -72.1067 ZZ= -65.7613 XY= 0.1724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2683 YY= -3.0386 ZZ= 3.3069 XY= 0.1724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.5975 XYY= 0.0000 XXY= 0.0000 XXZ= -8.1514 XZZ= 0.0000 YZZ= 0.0000 YYZ= 12.4552 XYZ= -9.2071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.1866 YYYY= -347.7390 ZZZZ= -1550.3373 XXXY= 108.0882 XXXZ= 0.0000 YYYX= 80.3402 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -188.8848 XXZZ= -402.7139 YYZZ= -350.9101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.9738 N-N= 6.303439281630D+02 E-N=-2.337378483731D+03 KE= 4.620618904694D+02 Symmetry A KE= 2.335471532210D+02 Symmetry B KE= 2.285147372484D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 178.298 -19.180 123.438 0.000 0.000 196.102 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004159496 0.005507433 -0.005677391 2 6 0.004159496 -0.005507433 -0.005677391 3 6 -0.002901346 -0.004373638 0.006171295 4 6 0.003680072 0.004901948 -0.006522509 5 6 -0.003680072 -0.004901948 -0.006522509 6 6 0.002901346 0.004373638 0.006171295 7 6 -0.004419463 0.005314989 0.004888668 8 6 -0.002194057 0.005408338 -0.003938023 9 6 0.001889826 -0.004317843 0.005323728 10 6 -0.001889826 0.004317843 0.005323728 11 6 0.002194057 -0.005408338 -0.003938023 12 6 0.004419463 -0.005314989 0.004888668 13 1 -0.001008372 -0.000215836 0.000791329 14 1 0.001008372 0.000215836 0.000791329 15 1 -0.001735809 -0.001423780 -0.000790096 16 1 -0.000164150 -0.000250625 -0.001855486 17 1 0.000164150 0.000250625 -0.001855486 18 1 0.001735809 0.001423780 -0.000790096 19 1 -0.000787146 0.001222750 -0.000492626 20 1 -0.001373553 0.001160051 0.000382320 21 1 0.000013549 0.000413374 0.001718791 22 1 -0.000013549 -0.000413374 0.001718791 23 1 0.001373553 -0.001160051 0.000382320 24 1 0.000787146 -0.001222750 -0.000492626 ------------------------------------------------------------------- Cartesian Forces: Max 0.006522509 RMS 0.003404121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011523966 RMS 0.002839381 Search for a saddle point. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02524 0.00200 0.00600 0.00918 0.01337 Eigenvalues --- 0.01346 0.01640 0.02001 0.02115 0.02137 Eigenvalues --- 0.02163 0.02350 0.02453 0.02525 0.02670 Eigenvalues --- 0.02890 0.02967 0.03145 0.03524 0.05579 Eigenvalues --- 0.07822 0.10781 0.11045 0.11487 0.11809 Eigenvalues --- 0.12036 0.12351 0.12453 0.12808 0.13070 Eigenvalues --- 0.13241 0.13509 0.13817 0.14576 0.15090 Eigenvalues --- 0.15455 0.15677 0.16139 0.16616 0.17105 Eigenvalues --- 0.17172 0.23552 0.29681 0.32052 0.32306 Eigenvalues --- 0.34496 0.34529 0.34531 0.34553 0.34897 Eigenvalues --- 0.34942 0.34945 0.35070 0.35089 0.35140 Eigenvalues --- 0.35473 0.35904 0.37120 0.40466 0.42280 Eigenvalues --- 0.46933 0.47595 0.50807 0.50989 0.58763 Eigenvalues --- 0.59716 Eigenvectors required to have negative eigenvalues: D6 D14 D15 D7 D11 1 0.21477 0.21477 -0.20717 -0.20717 0.20622 D3 D2 D10 D4 D12 1 0.20622 -0.20181 -0.20181 0.19580 0.19580 RFO step: Lambda0=3.490664680D-04 Lambda=-1.98240363D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05329136 RMS(Int)= 0.00060716 Iteration 2 RMS(Cart)= 0.00096051 RMS(Int)= 0.00021592 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00021592 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79690 -0.00315 0.00000 -0.00550 -0.00553 2.79137 R2 2.60435 -0.01152 0.00000 -0.00820 -0.00837 2.59598 R3 2.05206 -0.00102 0.00000 -0.00355 -0.00355 2.04850 R4 2.79690 -0.00315 0.00000 -0.00550 -0.00553 2.79137 R5 2.60435 -0.01152 0.00000 -0.00820 -0.00837 2.59598 R6 2.05206 -0.00102 0.00000 -0.00355 -0.00355 2.04850 R7 2.54351 -0.01090 0.00000 -0.01924 -0.01922 2.52429 R8 2.06374 -0.00233 0.00000 -0.00660 -0.00660 2.05714 R9 2.76809 -0.00102 0.00000 0.00042 0.00048 2.76857 R10 2.05767 -0.00180 0.00000 -0.00531 -0.00531 2.05236 R11 2.54351 -0.01090 0.00000 -0.01924 -0.01922 2.52429 R12 2.05767 -0.00180 0.00000 -0.00531 -0.00531 2.05236 R13 2.06374 -0.00233 0.00000 -0.00660 -0.00660 2.05714 R14 2.67449 -0.00377 0.00000 -0.01797 -0.01800 2.65649 R15 2.05985 -0.00149 0.00000 -0.00464 -0.00464 2.05521 R16 2.62857 -0.01039 0.00000 -0.00992 -0.00981 2.61876 R17 2.05968 -0.00178 0.00000 -0.00501 -0.00501 2.05467 R18 2.69531 -0.00318 0.00000 -0.01301 -0.01285 2.68246 R19 2.06194 -0.00170 0.00000 -0.00449 -0.00449 2.05745 R20 2.62857 -0.01039 0.00000 -0.00992 -0.00981 2.61876 R21 2.06194 -0.00170 0.00000 -0.00449 -0.00449 2.05745 R22 2.67449 -0.00377 0.00000 -0.01797 -0.01800 2.65649 R23 2.05968 -0.00178 0.00000 -0.00501 -0.00501 2.05467 R24 2.05985 -0.00149 0.00000 -0.00464 -0.00464 2.05521 A1 2.16274 -0.00269 0.00000 -0.00938 -0.00929 2.15346 A2 2.01978 0.00084 0.00000 -0.00514 -0.00578 2.01400 A3 2.04173 0.00185 0.00000 -0.00242 -0.00309 2.03864 A4 2.16274 -0.00269 0.00000 -0.00938 -0.00929 2.15346 A5 2.01978 0.00084 0.00000 -0.00514 -0.00578 2.01400 A6 2.04173 0.00185 0.00000 -0.00242 -0.00309 2.03864 A7 2.20236 -0.00002 0.00000 -0.00478 -0.00512 2.19724 A8 2.02580 -0.00042 0.00000 -0.00494 -0.00480 2.02100 A9 2.05434 0.00046 0.00000 0.01010 0.01024 2.06458 A10 2.23718 -0.00087 0.00000 -0.01704 -0.01726 2.21992 A11 2.04304 -0.00008 0.00000 0.00662 0.00673 2.04977 A12 2.00295 0.00095 0.00000 0.01041 0.01051 2.01347 A13 2.23718 -0.00087 0.00000 -0.01704 -0.01726 2.21992 A14 2.00295 0.00095 0.00000 0.01041 0.01051 2.01347 A15 2.04304 -0.00008 0.00000 0.00662 0.00673 2.04977 A16 2.20236 -0.00002 0.00000 -0.00478 -0.00512 2.19724 A17 2.02580 -0.00042 0.00000 -0.00494 -0.00480 2.02100 A18 2.05434 0.00046 0.00000 0.01010 0.01024 2.06458 A19 2.18957 -0.00132 0.00000 -0.01909 -0.01943 2.17014 A20 2.05964 0.00035 0.00000 0.00555 0.00569 2.06533 A21 2.03257 0.00099 0.00000 0.01299 0.01312 2.04569 A22 2.30440 -0.00103 0.00000 -0.01338 -0.01346 2.29094 A23 1.99370 0.00071 0.00000 0.00912 0.00915 2.00286 A24 1.98506 0.00032 0.00000 0.00423 0.00427 1.98932 A25 2.39440 -0.00059 0.00000 -0.00162 -0.00152 2.39289 A26 1.95405 0.00003 0.00000 0.00001 -0.00003 1.95402 A27 1.93432 0.00056 0.00000 0.00152 0.00146 1.93578 A28 2.39440 -0.00059 0.00000 -0.00162 -0.00152 2.39289 A29 1.93432 0.00056 0.00000 0.00152 0.00146 1.93578 A30 1.95405 0.00003 0.00000 0.00001 -0.00003 1.95402 A31 2.30440 -0.00103 0.00000 -0.01338 -0.01346 2.29094 A32 1.98506 0.00032 0.00000 0.00423 0.00427 1.98932 A33 1.99370 0.00071 0.00000 0.00912 0.00915 2.00286 A34 2.18957 -0.00132 0.00000 -0.01909 -0.01943 2.17014 A35 2.05964 0.00035 0.00000 0.00555 0.00569 2.06533 A36 2.03257 0.00099 0.00000 0.01299 0.01312 2.04569 D1 1.71314 -0.00124 0.00000 -0.02635 -0.02641 1.68673 D2 -1.46930 -0.00076 0.00000 -0.01483 -0.01515 -1.48444 D3 -1.80254 -0.00077 0.00000 -0.07847 -0.07825 -1.88079 D4 1.29821 -0.00029 0.00000 -0.06695 -0.06699 1.23122 D5 3.09236 -0.00092 0.00000 -0.01977 -0.01950 3.07285 D6 -0.10831 -0.00062 0.00000 -0.03089 -0.03077 -0.13909 D7 0.32915 -0.00119 0.00000 0.03351 0.03356 0.36271 D8 -2.87152 -0.00089 0.00000 0.02239 0.02229 -2.84923 D9 1.71314 -0.00124 0.00000 -0.02635 -0.02641 1.68673 D10 -1.46930 -0.00076 0.00000 -0.01483 -0.01515 -1.48444 D11 -1.80254 -0.00077 0.00000 -0.07847 -0.07825 -1.88079 D12 1.29821 -0.00029 0.00000 -0.06695 -0.06699 1.23122 D13 3.09236 -0.00092 0.00000 -0.01977 -0.01950 3.07285 D14 -0.10831 -0.00062 0.00000 -0.03089 -0.03077 -0.13909 D15 0.32915 -0.00119 0.00000 0.03351 0.03356 0.36271 D16 -2.87152 -0.00089 0.00000 0.02239 0.02229 -2.84923 D17 -0.00760 -0.00036 0.00000 0.00222 0.00191 -0.00568 D18 3.14099 -0.00016 0.00000 0.00395 0.00355 -3.13865 D19 -3.10775 -0.00083 0.00000 -0.00915 -0.00928 -3.11703 D20 0.04084 -0.00063 0.00000 -0.00742 -0.00764 0.03320 D21 0.17878 0.00008 0.00000 0.02049 0.02004 0.19882 D22 -2.96968 -0.00012 0.00000 0.01878 0.01843 -2.95125 D23 -2.96968 -0.00012 0.00000 0.01878 0.01843 -2.95125 D24 0.16505 -0.00032 0.00000 0.01708 0.01681 0.18187 D25 -0.00760 -0.00036 0.00000 0.00222 0.00191 -0.00568 D26 -3.10775 -0.00083 0.00000 -0.00915 -0.00928 -3.11703 D27 3.14099 -0.00016 0.00000 0.00395 0.00355 -3.13865 D28 0.04084 -0.00063 0.00000 -0.00742 -0.00764 0.03320 D29 0.19435 -0.00055 0.00000 -0.02772 -0.02784 0.16650 D30 -2.94024 0.00005 0.00000 -0.02185 -0.02209 -2.96232 D31 -2.88899 -0.00083 0.00000 -0.01654 -0.01648 -2.90547 D32 0.25961 -0.00023 0.00000 -0.01068 -0.01072 0.24889 D33 0.13661 0.00000 0.00000 0.00400 0.00375 0.14036 D34 -2.97001 0.00017 0.00000 0.00774 0.00746 -2.96255 D35 -3.01197 -0.00060 0.00000 -0.00182 -0.00195 -3.01391 D36 0.16460 -0.00043 0.00000 0.00192 0.00176 0.16635 D37 0.30093 0.00052 0.00000 0.00482 0.00455 0.30547 D38 -2.87536 0.00034 0.00000 0.00109 0.00085 -2.87452 D39 -2.87536 0.00034 0.00000 0.00109 0.00085 -2.87452 D40 0.23153 0.00016 0.00000 -0.00265 -0.00285 0.22868 D41 0.13661 0.00000 0.00000 0.00400 0.00375 0.14036 D42 -3.01197 -0.00060 0.00000 -0.00182 -0.00195 -3.01391 D43 -2.97001 0.00017 0.00000 0.00774 0.00746 -2.96255 D44 0.16460 -0.00043 0.00000 0.00192 0.00176 0.16635 D45 0.19435 -0.00055 0.00000 -0.02772 -0.02784 0.16650 D46 -2.88899 -0.00083 0.00000 -0.01654 -0.01648 -2.90547 D47 -2.94024 0.00005 0.00000 -0.02185 -0.02209 -2.96232 D48 0.25961 -0.00023 0.00000 -0.01068 -0.01072 0.24889 Item Value Threshold Converged? Maximum Force 0.011524 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.135660 0.001800 NO RMS Displacement 0.053594 0.001200 NO Predicted change in Energy=-8.400284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583907 0.974085 0.296559 2 6 0 -0.583907 -0.974085 0.296559 3 6 0 0.974997 1.196721 1.703469 4 6 0 0.500459 0.534923 2.762333 5 6 0 -0.500459 -0.534923 2.762333 6 6 0 -0.974997 -1.196721 1.703469 7 6 0 0.364315 -1.726829 -0.352593 8 6 0 0.695501 -1.585015 -1.711400 9 6 0 0.338095 -0.624047 -2.643714 10 6 0 -0.338095 0.624047 -2.643714 11 6 0 -0.695501 1.585015 -1.711400 12 6 0 -0.364315 1.726829 -0.352593 13 1 0 1.329835 0.488170 -0.321971 14 1 0 -1.329835 -0.488170 -0.321971 15 1 0 1.738901 1.954498 1.868546 16 1 0 0.883370 0.813761 3.739656 17 1 0 -0.883370 -0.813761 3.739656 18 1 0 -1.738901 -1.954498 1.868546 19 1 0 0.945496 -2.438510 0.229255 20 1 0 1.335462 -2.369301 -2.108299 21 1 0 0.625237 -0.910461 -3.654113 22 1 0 -0.625237 0.910461 -3.654113 23 1 0 -1.335462 2.369301 -2.108299 24 1 0 -0.945496 2.438510 0.229255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271378 0.000000 3 C 1.477130 3.020261 0.000000 4 C 2.505966 3.087555 1.335798 0.000000 5 C 3.087555 2.505966 2.509333 1.465063 0.000000 6 C 3.020261 1.477130 3.087238 2.509333 1.335798 7 C 2.786496 1.373734 3.625944 3.851860 3.445466 8 C 3.254742 2.458052 4.413332 4.954439 4.748400 9 C 3.355541 3.101261 4.755926 5.531267 5.471422 10 C 3.101261 3.355541 4.577135 5.471422 5.531267 11 C 2.458052 3.254742 3.821343 4.748400 4.954439 12 C 1.373734 2.786496 2.510411 3.445466 3.851860 13 H 1.084021 2.486600 2.174939 3.194211 3.729561 14 H 2.486600 1.084021 3.500502 3.729561 3.194211 15 H 2.183200 4.055019 1.088589 2.085135 3.465661 16 H 3.459812 4.147796 2.073912 1.086062 2.165431 17 H 4.147796 3.459812 3.411982 2.165431 1.086062 18 H 4.055019 2.183200 4.162052 3.465661 2.085135 19 H 3.432358 2.118524 3.922891 3.931392 3.482945 20 H 4.186456 3.378454 5.232210 5.731911 5.518931 21 H 4.377332 4.132056 5.767688 6.578410 6.525258 22 H 4.132056 4.377332 5.598783 6.525258 6.578410 23 H 3.378454 4.186456 4.608985 5.518931 5.731911 24 H 2.118524 3.432358 2.720963 3.482945 3.931392 6 7 8 9 10 6 C 0.000000 7 C 2.510411 0.000000 8 C 3.821343 1.405756 0.000000 9 C 4.577135 2.542842 1.385788 0.000000 10 C 4.755926 3.356967 2.611032 1.419497 0.000000 11 C 4.413332 3.733346 3.461788 2.611032 1.385788 12 C 3.625944 3.529682 3.733346 3.356967 2.542842 13 H 3.500502 2.416483 2.575071 2.758816 2.861983 14 H 2.174939 2.098894 2.689901 2.861983 2.758816 15 H 4.162052 4.513880 5.141289 5.382531 5.142422 16 H 3.411982 4.844638 5.958475 6.565975 6.501952 17 H 2.073912 4.374576 5.727275 6.501952 6.565975 18 H 1.088589 3.067379 4.344980 5.142422 5.382531 19 H 2.720963 1.087570 2.134735 3.451835 4.390992 20 H 4.608985 2.106751 1.087283 2.080222 3.470965 21 H 5.598783 3.410948 2.057691 1.088756 2.074520 22 H 5.767688 4.339878 3.427227 2.074520 1.088756 23 H 5.232210 4.769699 4.463066 3.470965 2.080222 24 H 3.922891 4.405019 4.758967 4.390992 3.451835 11 12 13 14 15 11 C 0.000000 12 C 1.405756 0.000000 13 H 2.689901 2.098894 0.000000 14 H 2.575071 2.416483 2.833212 0.000000 15 H 4.344980 3.067379 2.667549 4.492454 0.000000 16 H 5.727275 4.374576 4.099043 4.805218 2.352502 17 H 5.958475 4.844638 4.805218 4.099043 4.247424 18 H 5.141289 4.513880 4.492454 2.667549 5.232147 19 H 4.758967 4.405019 3.002836 3.047098 4.755553 20 H 4.463066 4.769699 3.369888 3.719332 5.888404 21 H 3.427227 4.339878 3.681820 3.886362 6.320443 22 H 2.057691 3.410948 3.886362 3.681820 6.097453 23 H 1.087283 2.106751 3.719332 3.369888 5.043716 24 H 2.134735 1.087570 3.047098 3.002836 3.182378 16 17 18 19 20 16 H 0.000000 17 H 2.402123 0.000000 18 H 4.247424 2.352502 0.000000 19 H 4.785816 4.278723 3.182378 0.000000 20 H 6.673444 6.445269 5.043716 2.370870 0.000000 21 H 7.596538 7.546725 6.097453 4.185457 2.241021 22 H 7.546725 7.596538 6.320443 5.363148 4.121981 23 H 6.445269 6.673444 5.888404 5.812226 5.439503 24 H 4.278723 4.785816 4.755553 5.230790 5.812226 21 22 23 24 21 H 0.000000 22 H 2.208947 0.000000 23 H 4.121981 2.241021 0.000000 24 H 5.363148 4.185457 2.370870 0.000000 Stoichiometry C12H12 Framework group C2[X(C12H12)] Deg. of freedom 34 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703418 0.891624 0.294631 2 6 0 0.703418 -0.891624 0.294631 3 6 0 -0.772747 1.336271 1.701540 4 6 0 -0.322466 0.657737 2.760404 5 6 0 0.322466 -0.657737 2.760404 6 6 0 0.772747 -1.336271 1.701540 7 6 0 1.743706 -0.272312 -0.354522 8 6 0 1.728674 0.087646 -1.713328 9 6 0 0.703418 0.094589 -2.645642 10 6 0 -0.703418 -0.094589 -2.645642 11 6 0 -1.728674 -0.087646 -1.713328 12 6 0 -1.743706 0.272312 -0.354522 13 1 0 0.015614 1.416520 -0.323900 14 1 0 -0.015614 -1.416520 -0.323900 15 1 0 -1.210053 2.319399 1.866618 16 1 0 -0.447243 1.114685 3.737727 17 1 0 0.447243 -1.114685 3.737727 18 1 0 1.210053 -2.319399 1.866618 19 1 0 2.615330 0.018432 0.227327 20 1 0 2.689039 0.407573 -2.110227 21 1 0 1.073100 0.261378 -3.656041 22 1 0 -1.073100 -0.261378 -3.656041 23 1 0 -2.689039 -0.407573 -2.110227 24 1 0 -2.615330 -0.018432 0.227327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6215249 0.7905549 0.6262231 Standard basis: 6-311G(d,p) (5D, 7F) There are 144 symmetry adapted basis functions of A symmetry. There are 144 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 288 basis functions, 480 primitive gaussians, 300 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 636.6979011134 Hartrees. NAtoms= 24 NActive= 24 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 636.6805857406 Hartrees. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T NBF= 144 144 NBsUse= 288 1.00D-06 NBFU= 144 144 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -464.316061999 A.U. after 14 cycles Convg = 0.6858D-08 -V/T = 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134098 -0.001007515 0.000294431 2 6 -0.000134098 0.001007515 0.000294431 3 6 0.000135527 0.000237755 -0.000109786 4 6 -0.000170286 -0.000009292 0.000221100 5 6 0.000170286 0.000009292 0.000221100 6 6 -0.000135527 -0.000237755 -0.000109786 7 6 0.000459022 -0.000689087 -0.000531755 8 6 -0.000024308 -0.000331758 0.000273988 9 6 -0.000165424 0.000279420 -0.000252582 10 6 0.000165424 -0.000279420 -0.000252582 11 6 0.000024308 0.000331758 0.000273988 12 6 -0.000459022 0.000689087 -0.000531755 13 1 0.000170675 0.000449043 0.000134517 14 1 -0.000170675 -0.000449043 0.000134517 15 1 0.000012091 -0.000044130 -0.000005440 16 1 0.000048595 -0.000034440 -0.000008817 17 1 -0.000048595 0.000034440 -0.000008817 18 1 -0.000012091 0.000044130 -0.000005440 19 1 0.000008102 0.000002976 -0.000012007 20 1 0.000052893 0.000022212 0.000008162 21 1 -0.000034091 0.000012331 -0.000011812 22 1 0.000034091 -0.000012331 -0.000011812 23 1 -0.000052893 -0.000022212 0.000008162 24 1 -0.000008102 -0.000002976 -0.000012007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007515 RMS 0.000282232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000870107 RMS 0.000177359 Search for a saddle point. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02925 0.00200 0.00638 0.00942 0.01330 Eigenvalues --- 0.01346 0.01698 0.02001 0.02114 0.02143 Eigenvalues --- 0.02163 0.02350 0.02453 0.02538 0.02670 Eigenvalues --- 0.02890 0.02967 0.03221 0.03523 0.05579 Eigenvalues --- 0.07806 0.10773 0.11041 0.11485 0.11808 Eigenvalues --- 0.12036 0.12356 0.12451 0.12807 0.13066 Eigenvalues --- 0.13241 0.13510 0.13817 0.14574 0.15097 Eigenvalues --- 0.15457 0.15677 0.16140 0.16616 0.17106 Eigenvalues --- 0.17171 0.23549 0.29769 0.32051 0.32315 Eigenvalues --- 0.34497 0.34530 0.34531 0.34552 0.34897 Eigenvalues --- 0.34941 0.34945 0.35070 0.35089 0.35139 Eigenvalues --- 0.35472 0.35904 0.37108 0.40465 0.42276 Eigenvalues --- 0.46932 0.47599 0.50988 0.51047 0.58982 Eigenvalues --- 0.59715 Eigenvectors required to have negative eigenvalues: D11 D3 D4 D12 D6 1 0.22286 0.22286 0.21781 0.21781 0.21540 D14 D15 D7 D5 D13 1 0.21540 -0.21263 -0.21263 0.18977 0.18977 RFO step: Lambda0=1.131768604D-05 Lambda=-1.72218695D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622072 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 ClnCor: largest displacement from symmetrization is 2.36D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79137 0.00012 0.00000 0.00001 0.00001 2.79138 R2 2.59598 0.00087 0.00000 -0.00135 -0.00135 2.59463 R3 2.04850 -0.00016 0.00000 0.00002 0.00002 2.04852 R4 2.79137 0.00012 0.00000 0.00001 0.00001 2.79138 R5 2.59598 0.00087 0.00000 -0.00135 -0.00135 2.59463 R6 2.04850 -0.00016 0.00000 0.00002 0.00002 2.04852 R7 2.52429 0.00028 0.00000 0.00049 0.00049 2.52479 R8 2.05714 -0.00002 0.00000 -0.00001 -0.00001 2.05713 R9 2.76857 0.00006 0.00000 0.00009 0.00010 2.76866 R10 2.05236 0.00000 0.00000 0.00006 0.00006 2.05243 R11 2.52429 0.00028 0.00000 0.00049 0.00049 2.52479 R12 2.05236 0.00000 0.00000 0.00006 0.00006 2.05243 R13 2.05714 -0.00002 0.00000 -0.00001 -0.00001 2.05713 R14 2.65649 -0.00001 0.00000 0.00271 0.00271 2.65920 R15 2.05521 -0.00001 0.00000 0.00001 0.00001 2.05522 R16 2.61876 0.00048 0.00000 -0.00171 -0.00171 2.61705 R17 2.05467 0.00001 0.00000 0.00010 0.00010 2.05476 R18 2.68246 0.00003 0.00000 0.00257 0.00257 2.68503 R19 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R20 2.61876 0.00048 0.00000 -0.00171 -0.00171 2.61705 R21 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R22 2.65649 -0.00001 0.00000 0.00271 0.00271 2.65920 R23 2.05467 0.00001 0.00000 0.00010 0.00010 2.05476 R24 2.05521 -0.00001 0.00000 0.00001 0.00001 2.05522 A1 2.15346 0.00019 0.00000 0.00226 0.00226 2.15572 A2 2.01400 -0.00019 0.00000 -0.00147 -0.00148 2.01253 A3 2.03864 -0.00009 0.00000 0.00085 0.00084 2.03948 A4 2.15346 0.00019 0.00000 0.00226 0.00226 2.15572 A5 2.01400 -0.00019 0.00000 -0.00147 -0.00148 2.01253 A6 2.03864 -0.00009 0.00000 0.00085 0.00084 2.03948 A7 2.19724 0.00007 0.00000 0.00170 0.00170 2.19894 A8 2.02100 -0.00003 0.00000 -0.00079 -0.00079 2.02021 A9 2.06458 -0.00004 0.00000 -0.00100 -0.00100 2.06358 A10 2.21992 0.00008 0.00000 0.00209 0.00209 2.22201 A11 2.04977 -0.00005 0.00000 -0.00112 -0.00111 2.04866 A12 2.01347 -0.00003 0.00000 -0.00097 -0.00097 2.01250 A13 2.21992 0.00008 0.00000 0.00209 0.00209 2.22201 A14 2.01347 -0.00003 0.00000 -0.00097 -0.00097 2.01250 A15 2.04977 -0.00005 0.00000 -0.00112 -0.00111 2.04866 A16 2.19724 0.00007 0.00000 0.00170 0.00170 2.19894 A17 2.02100 -0.00003 0.00000 -0.00079 -0.00079 2.02021 A18 2.06458 -0.00004 0.00000 -0.00100 -0.00100 2.06358 A19 2.17014 0.00001 0.00000 0.00081 0.00081 2.17095 A20 2.06533 0.00001 0.00000 0.00000 0.00000 2.06532 A21 2.04569 -0.00003 0.00000 -0.00069 -0.00069 2.04500 A22 2.29094 0.00011 0.00000 0.00141 0.00141 2.29235 A23 2.00286 -0.00006 0.00000 -0.00099 -0.00099 2.00187 A24 1.98932 -0.00005 0.00000 -0.00040 -0.00040 1.98893 A25 2.39289 0.00015 0.00000 0.00115 0.00115 2.39403 A26 1.95402 -0.00004 0.00000 -0.00006 -0.00005 1.95396 A27 1.93578 -0.00010 0.00000 -0.00107 -0.00107 1.93471 A28 2.39289 0.00015 0.00000 0.00115 0.00115 2.39403 A29 1.93578 -0.00010 0.00000 -0.00107 -0.00107 1.93471 A30 1.95402 -0.00004 0.00000 -0.00006 -0.00005 1.95396 A31 2.29094 0.00011 0.00000 0.00141 0.00141 2.29235 A32 1.98932 -0.00005 0.00000 -0.00040 -0.00040 1.98893 A33 2.00286 -0.00006 0.00000 -0.00099 -0.00099 2.00187 A34 2.17014 0.00001 0.00000 0.00081 0.00081 2.17095 A35 2.06533 0.00001 0.00000 0.00000 0.00000 2.06532 A36 2.04569 -0.00003 0.00000 -0.00069 -0.00069 2.04500 D1 1.68673 0.00020 0.00000 -0.00128 -0.00127 1.68546 D2 -1.48444 0.00014 0.00000 -0.00483 -0.00483 -1.48927 D3 -1.88079 -0.00004 0.00000 0.00316 0.00316 -1.87763 D4 1.23122 -0.00010 0.00000 -0.00039 -0.00039 1.23083 D5 3.07285 0.00010 0.00000 0.00068 0.00068 3.07354 D6 -0.13909 0.00003 0.00000 0.00263 0.00263 -0.13646 D7 0.36271 0.00036 0.00000 -0.00331 -0.00331 0.35940 D8 -2.84923 0.00029 0.00000 -0.00136 -0.00136 -2.85059 D9 1.68673 0.00020 0.00000 -0.00128 -0.00127 1.68546 D10 -1.48444 0.00014 0.00000 -0.00483 -0.00483 -1.48927 D11 -1.88079 -0.00004 0.00000 0.00316 0.00316 -1.87763 D12 1.23122 -0.00010 0.00000 -0.00039 -0.00039 1.23083 D13 3.07285 0.00010 0.00000 0.00068 0.00068 3.07354 D14 -0.13909 0.00003 0.00000 0.00263 0.00263 -0.13646 D15 0.36271 0.00036 0.00000 -0.00331 -0.00331 0.35940 D16 -2.84923 0.00029 0.00000 -0.00136 -0.00136 -2.85059 D17 -0.00568 0.00003 0.00000 -0.00130 -0.00130 -0.00699 D18 -3.13865 -0.00003 0.00000 -0.00295 -0.00296 3.14158 D19 -3.11703 0.00009 0.00000 0.00233 0.00232 -3.11470 D20 0.03320 0.00004 0.00000 0.00067 0.00067 0.03387 D21 0.19882 -0.00002 0.00000 0.00155 0.00154 0.20036 D22 -2.95125 0.00004 0.00000 0.00317 0.00317 -2.94808 D23 -2.95125 0.00004 0.00000 0.00317 0.00317 -2.94808 D24 0.18187 0.00009 0.00000 0.00479 0.00479 0.18665 D25 -0.00568 0.00003 0.00000 -0.00130 -0.00130 -0.00699 D26 -3.11703 0.00009 0.00000 0.00233 0.00232 -3.11470 D27 -3.13865 -0.00003 0.00000 -0.00295 -0.00296 3.14158 D28 0.03320 0.00004 0.00000 0.00067 0.00067 0.03387 D29 0.16650 0.00016 0.00000 0.01131 0.01131 0.17781 D30 -2.96232 0.00001 0.00000 0.00840 0.00840 -2.95393 D31 -2.90547 0.00023 0.00000 0.00936 0.00936 -2.89610 D32 0.24889 0.00008 0.00000 0.00645 0.00645 0.25534 D33 0.14036 -0.00004 0.00000 -0.00335 -0.00335 0.13701 D34 -2.96255 -0.00009 0.00000 -0.00447 -0.00447 -2.96703 D35 -3.01391 0.00011 0.00000 -0.00046 -0.00046 -3.01438 D36 0.16635 0.00006 0.00000 -0.00158 -0.00158 0.16477 D37 0.30547 -0.00012 0.00000 -0.00113 -0.00113 0.30434 D38 -2.87452 -0.00007 0.00000 0.00000 -0.00001 -2.87452 D39 -2.87452 -0.00007 0.00000 0.00000 -0.00001 -2.87452 D40 0.22868 -0.00002 0.00000 0.00112 0.00112 0.22979 D41 0.14036 -0.00004 0.00000 -0.00335 -0.00335 0.13701 D42 -3.01391 0.00011 0.00000 -0.00046 -0.00046 -3.01438 D43 -2.96255 -0.00009 0.00000 -0.00447 -0.00447 -2.96703 D44 0.16635 0.00006 0.00000 -0.00158 -0.00158 0.16477 D45 0.16650 0.00016 0.00000 0.01131 0.01131 0.17781 D46 -2.90547 0.00023 0.00000 0.00936 0.00936 -2.89610 D47 -2.96232 0.00001 0.00000 0.00840 0.00840 -2.95393 D48 0.24889 0.00008 0.00000 0.00645 0.00645 0.25534 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.017888 0.001800 NO RMS Displacement 0.006224 0.001200 NO Predicted change in Energy=-2.954480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585897 0.981837 0.297770 2 6 0 -0.585897 -0.981837 0.297770 3 6 0 0.972428 1.201960 1.706341 4 6 0 0.498814 0.536492 2.763647 5 6 0 -0.498814 -0.536492 2.763647 6 6 0 -0.972428 -1.201960 1.706341 7 6 0 0.363531 -1.729836 -0.353582 8 6 0 0.690262 -1.588426 -1.714990 9 6 0 0.335873 -0.626019 -2.645622 10 6 0 -0.335873 0.626019 -2.645622 11 6 0 -0.690262 1.588426 -1.714990 12 6 0 -0.363531 1.729836 -0.353582 13 1 0 1.335112 0.497636 -0.318144 14 1 0 -1.335112 -0.497636 -0.318144 15 1 0 1.735553 1.959855 1.874435 16 1 0 0.881967 0.814209 3.741232 17 1 0 -0.881967 -0.814209 3.741232 18 1 0 -1.735553 -1.959855 1.874435 19 1 0 0.949282 -2.439102 0.226646 20 1 0 1.326398 -2.375003 -2.113641 21 1 0 0.621872 -0.912356 -3.656366 22 1 0 -0.621872 0.912356 -3.656366 23 1 0 -1.326398 2.375003 -2.113641 24 1 0 -0.949282 2.439102 0.226646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286726 0.000000 3 C 1.477136 3.030085 0.000000 4 C 2.507282 3.092324 1.336059 0.000000 5 C 3.092324 2.507282 2.510909 1.465113 0.000000 6 C 3.030085 1.477136 3.092134 2.510909 1.336059 7 C 2.797656 1.373017 3.634483 3.856379 3.447437 8 C 3.266243 2.459214 4.423954 4.960858 4.751700 9 C 3.363223 3.104806 4.763012 5.535176 5.474021 10 C 3.104806 3.363223 4.580714 5.474021 5.535176 11 C 2.459214 3.266243 3.823532 4.751700 4.960858 12 C 1.373017 2.797656 2.511319 3.447437 3.856379 13 H 1.084031 2.501693 2.173971 3.193484 3.732310 14 H 2.501693 1.084031 3.508833 3.732310 3.193484 15 H 2.182682 4.065532 1.088586 2.084750 3.466243 16 H 3.460229 4.151847 2.073479 1.086097 2.164861 17 H 4.151847 3.460229 3.412404 2.164861 1.086097 18 H 4.065532 2.182682 4.166352 3.466243 2.084750 19 H 3.440919 2.117889 3.930313 3.936172 3.486155 20 H 4.199002 3.378267 5.245209 5.740177 5.522631 21 H 4.384570 4.135061 5.775106 6.582619 6.527923 22 H 4.135061 4.384570 5.602168 6.527923 6.582619 23 H 3.378267 4.199002 4.610086 5.522631 5.740177 24 H 2.117889 3.440919 2.722679 3.486155 3.936172 6 7 8 9 10 6 C 0.000000 7 C 2.511319 0.000000 8 C 3.823532 1.407189 0.000000 9 C 4.580714 2.544136 1.384881 0.000000 10 C 4.763012 3.360456 2.612048 1.420859 0.000000 11 C 4.423954 3.738285 3.463846 2.612048 1.384881 12 C 3.634483 3.535245 3.738285 3.360456 2.544136 13 H 3.508833 2.430403 2.592038 2.770963 2.868070 14 H 2.173971 2.098800 2.691309 2.868070 2.770963 15 H 4.166352 4.523309 5.154309 5.392287 5.147897 16 H 3.412404 4.848551 5.964877 6.569960 6.504649 17 H 2.073479 4.376887 5.730766 6.504649 6.569960 18 H 1.088586 3.069710 4.348162 5.147897 5.392287 19 H 2.722679 1.087578 2.135577 3.451588 4.392779 20 H 4.610086 2.107406 1.087334 2.079204 3.471639 21 H 5.602168 3.412242 2.056864 1.088755 2.074964 22 H 5.775106 4.342877 3.427032 2.074964 1.088755 23 H 5.245209 4.775288 4.464819 3.471639 2.079204 24 H 3.930313 4.409103 4.762250 4.392779 3.451588 11 12 13 14 15 11 C 0.000000 12 C 1.407189 0.000000 13 H 2.691309 2.098800 0.000000 14 H 2.592038 2.430403 2.849678 0.000000 15 H 4.348162 3.069710 2.665678 4.502849 0.000000 16 H 5.730766 4.376887 4.096839 4.807797 2.350754 17 H 5.964877 4.848551 4.807797 4.096839 4.246383 18 H 5.154309 4.523309 4.502849 2.665678 5.235714 19 H 4.762250 4.409103 3.011659 3.047055 4.762798 20 H 4.464819 4.775288 3.387616 3.719134 5.904503 21 H 3.427032 4.342877 3.693307 3.891723 6.330848 22 H 2.056864 3.412242 3.891723 3.693307 6.102825 23 H 1.087334 2.107406 3.719134 3.387616 5.045062 24 H 2.135577 1.087578 3.047055 3.011659 3.186412 16 17 18 19 20 16 H 0.000000 17 H 2.400668 0.000000 18 H 4.246383 2.350754 0.000000 19 H 4.789664 4.283230 3.186412 0.000000 20 H 6.681926 6.449224 5.045062 2.371344 0.000000 21 H 7.600864 7.549545 6.102825 4.185204 2.239574 22 H 7.549545 7.600864 6.330848 5.364566 4.120981 23 H 6.449224 6.681926 5.904503 5.816465 5.440577 24 H 4.283230 4.789664 4.762798 5.234635 5.816465 21 22 23 24 21 H 0.000000 22 H 2.208274 0.000000 23 H 4.120981 2.239574 0.000000 24 H 5.364566 4.185204 2.371344 0.000000 Stoichiometry C12H12 Framework group C2[X(C12H12)] Deg. of freedom 34 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704971 0.900164 0.295971 2 6 0 0.704971 -0.900164 0.295971 3 6 0 -0.771129 1.340031 1.704542 4 6 0 -0.320866 0.658547 2.761848 5 6 0 0.320866 -0.658547 2.761848 6 6 0 0.771129 -1.340031 1.704542 7 6 0 1.744690 -0.283803 -0.355381 8 6 0 1.730429 0.071931 -1.716789 9 6 0 0.704971 0.087898 -2.647421 10 6 0 -0.704971 -0.087898 -2.647421 11 6 0 -1.730429 -0.071931 -1.716789 12 6 0 -1.744690 0.283803 -0.355381 13 1 0 0.016549 1.424743 -0.319943 14 1 0 -0.016549 -1.424743 -0.319943 15 1 0 -1.203360 2.324887 1.872637 16 1 0 -0.441970 1.116004 3.739433 17 1 0 0.441970 -1.116004 3.739433 18 1 0 1.203360 -2.324887 1.872637 19 1 0 2.617308 0.007229 0.224847 20 1 0 2.693315 0.382127 -2.115440 21 1 0 1.075090 0.251594 -3.658165 22 1 0 -1.075090 -0.251594 -3.658165 23 1 0 -2.693315 -0.382127 -2.115440 24 1 0 -2.617308 -0.007229 0.224847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6161640 0.7896227 0.6242736 Standard basis: 6-311G(d,p) (5D, 7F) There are 144 symmetry adapted basis functions of A symmetry. There are 144 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 288 basis functions, 480 primitive gaussians, 300 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 636.0986778744 Hartrees. NAtoms= 24 NActive= 24 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 636.0813616349 Hartrees. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T NBF= 144 144 NBsUse= 288 1.00D-06 NBFU= 144 144 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 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -464.316060791 A.U. after 11 cycles Convg = 0.4509D-08 -V/T = 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013292 0.000329498 -0.000070587 2 6 -0.000013292 -0.000329498 -0.000070587 3 6 -0.000028697 -0.000030669 -0.000017893 4 6 -0.000002542 -0.000000243 0.000008421 5 6 0.000002542 0.000000243 0.000008421 6 6 0.000028697 0.000030669 -0.000017893 7 6 -0.000093217 0.000155049 0.000134875 8 6 0.000042716 0.000076758 -0.000085493 9 6 0.000050619 -0.000067118 0.000047475 10 6 -0.000050619 0.000067118 0.000047475 11 6 -0.000042716 -0.000076758 -0.000085493 12 6 0.000093217 -0.000155049 0.000134875 13 1 -0.000057196 -0.000116363 -0.000022476 14 1 0.000057196 0.000116363 -0.000022476 15 1 -0.000006153 0.000011935 -0.000000923 16 1 -0.000007056 0.000005584 0.000002151 17 1 0.000007056 -0.000005584 0.000002151 18 1 0.000006153 -0.000011935 -0.000000923 19 1 0.000007249 0.000006078 0.000005151 20 1 0.000009399 0.000006624 -0.000002181 21 1 0.000017805 0.000004854 0.000001480 22 1 -0.000017805 -0.000004854 0.000001480 23 1 -0.000009399 -0.000006624 -0.000002181 24 1 -0.000007249 -0.000006078 0.000005151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329498 RMS 0.000076255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183295 RMS 0.000038537 Search for a saddle point. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03766 0.00200 0.00624 0.00967 0.01346 Eigenvalues --- 0.01366 0.02000 0.02001 0.02115 0.02147 Eigenvalues --- 0.02162 0.02350 0.02453 0.02650 0.02704 Eigenvalues --- 0.02890 0.02967 0.03314 0.03523 0.05579 Eigenvalues --- 0.07909 0.10775 0.11042 0.11484 0.11809 Eigenvalues --- 0.12036 0.12360 0.12451 0.12807 0.13066 Eigenvalues --- 0.13241 0.13513 0.13817 0.14574 0.15104 Eigenvalues --- 0.15457 0.15677 0.16142 0.16616 0.17107 Eigenvalues --- 0.17171 0.23549 0.29828 0.32051 0.32321 Eigenvalues --- 0.34497 0.34530 0.34531 0.34553 0.34897 Eigenvalues --- 0.34941 0.34945 0.35070 0.35089 0.35139 Eigenvalues --- 0.35473 0.35904 0.37126 0.40465 0.42289 Eigenvalues --- 0.46932 0.47609 0.50988 0.51106 0.58989 Eigenvalues --- 0.59715 Eigenvectors required to have negative eigenvalues: D15 D7 D6 D14 D3 1 -0.21573 -0.21573 0.20529 0.20529 0.20456 D11 D2 D10 D12 D4 1 0.20456 -0.20195 -0.20195 0.18914 0.18914 RFO step: Lambda0=1.353187841D-06 Lambda=-1.16666259D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176267 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 3.82D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79138 -0.00002 0.00000 0.00001 0.00001 2.79140 R2 2.59463 -0.00018 0.00000 0.00054 0.00054 2.59516 R3 2.04852 0.00003 0.00000 -0.00003 -0.00003 2.04850 R4 2.79138 -0.00002 0.00000 0.00001 0.00001 2.79140 R5 2.59463 -0.00018 0.00000 0.00054 0.00054 2.59516 R6 2.04852 0.00003 0.00000 -0.00003 -0.00003 2.04850 R7 2.52479 0.00002 0.00000 0.00000 0.00000 2.52479 R8 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R9 2.76866 0.00002 0.00000 -0.00003 -0.00003 2.76863 R10 2.05243 0.00000 0.00000 -0.00002 -0.00002 2.05241 R11 2.52479 0.00002 0.00000 0.00000 0.00000 2.52479 R12 2.05243 0.00000 0.00000 -0.00002 -0.00002 2.05241 R13 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R14 2.65920 0.00005 0.00000 -0.00067 -0.00067 2.65854 R15 2.05522 0.00000 0.00000 -0.00002 -0.00002 2.05521 R16 2.61705 -0.00008 0.00000 0.00057 0.00057 2.61761 R17 2.05476 0.00000 0.00000 -0.00002 -0.00002 2.05474 R18 2.68503 0.00002 0.00000 -0.00065 -0.00065 2.68438 R19 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R20 2.61705 -0.00008 0.00000 0.00057 0.00057 2.61761 R21 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R22 2.65920 0.00005 0.00000 -0.00067 -0.00067 2.65854 R23 2.05476 0.00000 0.00000 -0.00002 -0.00002 2.05474 R24 2.05522 0.00000 0.00000 -0.00002 -0.00002 2.05521 A1 2.15572 -0.00001 0.00000 -0.00027 -0.00027 2.15545 A2 2.01253 0.00003 0.00000 0.00008 0.00008 2.01261 A3 2.03948 0.00001 0.00000 -0.00030 -0.00030 2.03919 A4 2.15572 -0.00001 0.00000 -0.00027 -0.00027 2.15545 A5 2.01253 0.00003 0.00000 0.00008 0.00008 2.01261 A6 2.03948 0.00001 0.00000 -0.00030 -0.00030 2.03919 A7 2.19894 -0.00002 0.00000 -0.00038 -0.00038 2.19856 A8 2.02021 0.00001 0.00000 0.00018 0.00018 2.02039 A9 2.06358 0.00001 0.00000 0.00021 0.00022 2.06379 A10 2.22201 0.00000 0.00000 -0.00057 -0.00057 2.22144 A11 2.04866 0.00000 0.00000 0.00027 0.00027 2.04893 A12 2.01250 0.00000 0.00000 0.00029 0.00029 2.01279 A13 2.22201 0.00000 0.00000 -0.00057 -0.00057 2.22144 A14 2.01250 0.00000 0.00000 0.00029 0.00029 2.01279 A15 2.04866 0.00000 0.00000 0.00027 0.00027 2.04893 A16 2.19894 -0.00002 0.00000 -0.00038 -0.00038 2.19856 A17 2.02021 0.00001 0.00000 0.00018 0.00018 2.02039 A18 2.06358 0.00001 0.00000 0.00021 0.00022 2.06379 A19 2.17095 0.00000 0.00000 -0.00024 -0.00024 2.17071 A20 2.06532 -0.00001 0.00000 -0.00002 -0.00002 2.06531 A21 2.04500 0.00001 0.00000 0.00022 0.00022 2.04523 A22 2.29235 -0.00002 0.00000 -0.00035 -0.00036 2.29199 A23 2.00187 0.00001 0.00000 0.00027 0.00028 2.00215 A24 1.98893 0.00001 0.00000 0.00007 0.00007 1.98900 A25 2.39403 -0.00002 0.00000 -0.00023 -0.00023 2.39381 A26 1.95396 0.00000 0.00000 -0.00001 -0.00001 1.95395 A27 1.93471 0.00001 0.00000 0.00023 0.00023 1.93494 A28 2.39403 -0.00002 0.00000 -0.00023 -0.00023 2.39381 A29 1.93471 0.00001 0.00000 0.00023 0.00023 1.93494 A30 1.95396 0.00000 0.00000 -0.00001 -0.00001 1.95395 A31 2.29235 -0.00002 0.00000 -0.00035 -0.00036 2.29199 A32 1.98893 0.00001 0.00000 0.00007 0.00007 1.98900 A33 2.00187 0.00001 0.00000 0.00027 0.00028 2.00215 A34 2.17095 0.00000 0.00000 -0.00024 -0.00024 2.17071 A35 2.06532 -0.00001 0.00000 -0.00002 -0.00002 2.06531 A36 2.04500 0.00001 0.00000 0.00022 0.00022 2.04523 D1 1.68546 -0.00006 0.00000 0.00020 0.00020 1.68566 D2 -1.48927 -0.00005 0.00000 0.00051 0.00051 -1.48876 D3 -1.87763 0.00003 0.00000 -0.00116 -0.00116 -1.87878 D4 1.23083 0.00005 0.00000 -0.00084 -0.00084 1.22998 D5 3.07354 0.00002 0.00000 0.00009 0.00009 3.07362 D6 -0.13646 0.00003 0.00000 -0.00059 -0.00059 -0.13704 D7 0.35940 -0.00008 0.00000 0.00138 0.00138 0.36078 D8 -2.85059 -0.00008 0.00000 0.00070 0.00070 -2.84989 D9 1.68546 -0.00006 0.00000 0.00020 0.00020 1.68566 D10 -1.48927 -0.00005 0.00000 0.00051 0.00051 -1.48876 D11 -1.87763 0.00003 0.00000 -0.00116 -0.00116 -1.87878 D12 1.23083 0.00005 0.00000 -0.00084 -0.00084 1.22998 D13 3.07354 0.00002 0.00000 0.00009 0.00009 3.07362 D14 -0.13646 0.00003 0.00000 -0.00059 -0.00059 -0.13704 D15 0.35940 -0.00008 0.00000 0.00138 0.00138 0.36078 D16 -2.85059 -0.00008 0.00000 0.00070 0.00070 -2.84989 D17 -0.00699 0.00001 0.00000 0.00021 0.00021 -0.00678 D18 3.14158 0.00002 0.00000 0.00024 0.00024 -3.14137 D19 -3.11470 0.00000 0.00000 -0.00011 -0.00011 -3.11481 D20 0.03387 0.00000 0.00000 -0.00008 -0.00008 0.03379 D21 0.20036 0.00002 0.00000 0.00019 0.00019 0.20055 D22 -2.94808 0.00001 0.00000 0.00016 0.00016 -2.94792 D23 -2.94808 0.00001 0.00000 0.00016 0.00016 -2.94792 D24 0.18665 0.00000 0.00000 0.00014 0.00014 0.18679 D25 -0.00699 0.00001 0.00000 0.00021 0.00021 -0.00678 D26 -3.11470 0.00000 0.00000 -0.00011 -0.00011 -3.11481 D27 3.14158 0.00002 0.00000 0.00024 0.00024 -3.14137 D28 0.03387 0.00000 0.00000 -0.00008 -0.00008 0.03379 D29 0.17781 -0.00004 0.00000 -0.00328 -0.00328 0.17454 D30 -2.95393 0.00000 0.00000 -0.00261 -0.00261 -2.95654 D31 -2.89610 -0.00005 0.00000 -0.00261 -0.00261 -2.89871 D32 0.25534 -0.00001 0.00000 -0.00194 -0.00194 0.25340 D33 0.13701 0.00002 0.00000 0.00092 0.00092 0.13793 D34 -2.96703 0.00003 0.00000 0.00125 0.00125 -2.96578 D35 -3.01438 -0.00002 0.00000 0.00026 0.00026 -3.01412 D36 0.16477 0.00000 0.00000 0.00058 0.00058 0.16536 D37 0.30434 0.00004 0.00000 0.00054 0.00054 0.30488 D38 -2.87452 0.00003 0.00000 0.00021 0.00021 -2.87431 D39 -2.87452 0.00003 0.00000 0.00021 0.00021 -2.87431 D40 0.22979 0.00002 0.00000 -0.00012 -0.00012 0.22968 D41 0.13701 0.00002 0.00000 0.00092 0.00092 0.13793 D42 -3.01438 -0.00002 0.00000 0.00026 0.00026 -3.01412 D43 -2.96703 0.00003 0.00000 0.00125 0.00125 -2.96578 D44 0.16477 0.00000 0.00000 0.00058 0.00058 0.16536 D45 0.17781 -0.00004 0.00000 -0.00328 -0.00328 0.17454 D46 -2.89610 -0.00005 0.00000 -0.00261 -0.00261 -2.89871 D47 -2.95393 0.00000 0.00000 -0.00261 -0.00261 -2.95654 D48 0.25534 -0.00001 0.00000 -0.00194 -0.00194 0.25340 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005590 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy= 9.329538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585268 0.980101 0.297498 2 6 0 -0.585268 -0.980101 0.297498 3 6 0 0.973207 1.200559 1.705636 4 6 0 0.499390 0.535945 2.763392 5 6 0 -0.499390 -0.535945 2.763392 6 6 0 -0.973207 -1.200559 1.705636 7 6 0 0.363915 -1.729341 -0.353382 8 6 0 0.691915 -1.587553 -1.714081 9 6 0 0.336583 -0.625441 -2.645105 10 6 0 -0.336583 0.625441 -2.645105 11 6 0 -0.691915 1.587553 -1.714081 12 6 0 -0.363915 1.729341 -0.353382 13 1 0 1.333782 0.495715 -0.319099 14 1 0 -1.333782 -0.495715 -0.319099 15 1 0 1.737118 1.957844 1.872901 16 1 0 0.883078 0.813419 3.740828 17 1 0 -0.883078 -0.813419 3.740828 18 1 0 -1.737118 -1.957844 1.872901 19 1 0 0.948463 -2.439272 0.227230 20 1 0 1.329356 -2.373265 -2.112319 21 1 0 0.622993 -0.911653 -3.655771 22 1 0 -0.622993 0.911653 -3.655771 23 1 0 -1.329356 2.373265 -2.112319 24 1 0 -0.948463 2.439272 0.227230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283101 0.000000 3 C 1.477143 3.027701 0.000000 4 C 2.507047 3.091200 1.336062 0.000000 5 C 3.091200 2.507047 2.510545 1.465098 0.000000 6 C 3.027701 1.477143 3.090937 2.510545 1.336062 7 C 2.795303 1.373301 3.632507 3.855406 3.447285 8 C 3.263537 2.458993 4.421217 4.959242 4.751090 9 C 3.361328 3.103950 4.761147 5.534182 5.473455 10 C 3.103950 3.361328 4.579876 5.473455 5.534182 11 C 2.458993 3.263537 3.823201 4.751090 4.959242 12 C 1.373301 2.795303 2.511387 3.447285 3.855406 13 H 1.084018 2.498195 2.174022 3.193678 3.731835 14 H 2.498195 1.084018 3.507006 3.731835 3.193678 15 H 2.182804 4.062868 1.088586 2.084884 3.466111 16 H 3.460202 4.150817 2.073645 1.086089 2.165037 17 H 4.150817 3.460202 3.412317 2.165037 1.086089 18 H 4.062868 2.182804 4.165254 3.466111 2.084884 19 H 3.439325 2.118123 3.928697 3.935188 3.485836 20 H 4.195945 3.378448 5.241740 5.738023 5.522012 21 H 4.382749 4.134358 5.773108 6.581525 6.527370 22 H 4.134358 4.382749 5.601429 6.527370 6.581525 23 H 3.378448 4.195945 4.610187 5.522012 5.738023 24 H 2.118123 3.439325 2.722666 3.485836 3.935188 6 7 8 9 10 6 C 0.000000 7 C 2.511387 0.000000 8 C 3.823201 1.406837 0.000000 9 C 4.579876 2.543883 1.385181 0.000000 10 C 4.761147 3.359716 2.611887 1.420513 0.000000 11 C 4.421217 3.737387 3.463565 2.611887 1.385181 12 C 3.632507 3.534433 3.737387 3.359716 2.543883 13 H 3.507006 2.427486 2.588044 2.767978 2.866575 14 H 2.174022 2.098853 2.691010 2.866575 2.767978 15 H 4.165254 4.520769 5.150605 5.389549 5.146641 16 H 3.412317 4.847444 5.962990 6.568799 6.504080 17 H 2.073645 4.376810 5.730264 6.504080 6.568799 18 H 1.088586 3.069673 4.347845 5.146641 5.389549 19 H 2.722666 1.087570 2.135400 3.451766 4.392507 20 H 4.610187 2.107267 1.087322 2.079507 3.471520 21 H 5.601429 3.411965 2.057122 1.088758 2.074822 22 H 5.773108 4.342189 3.427122 2.074822 1.088758 23 H 5.241740 4.774139 4.464550 3.471520 2.079507 24 H 3.928697 4.408716 4.761811 4.392507 3.451766 11 12 13 14 15 11 C 0.000000 12 C 1.406837 0.000000 13 H 2.691010 2.098853 0.000000 14 H 2.588044 2.427486 2.845845 0.000000 15 H 4.347845 3.069673 2.665589 4.500582 0.000000 16 H 5.730264 4.376810 4.097204 4.807422 2.351222 17 H 5.962990 4.847444 4.807422 4.097204 4.246702 18 H 5.150605 4.520769 4.500582 2.665589 5.234781 19 H 4.761811 4.408716 3.010165 3.047053 4.760760 20 H 4.464550 4.774139 3.383298 3.719293 5.899725 21 H 3.427122 4.342189 3.690431 3.890418 6.327835 22 H 2.057122 3.411965 3.890418 3.690431 6.101709 23 H 1.087322 2.107267 3.719293 3.383298 5.045574 24 H 2.135400 1.087570 3.047053 3.010165 3.186275 16 17 18 19 20 16 H 0.000000 17 H 2.401231 0.000000 18 H 4.246702 2.351222 0.000000 19 H 4.788491 4.282909 3.186275 0.000000 20 H 6.679330 6.448823 5.045574 2.371271 0.000000 21 H 7.599552 7.549012 6.101709 4.185361 2.239979 22 H 7.549012 7.599552 6.327835 5.364314 4.121237 23 H 6.448823 6.679330 5.899725 5.815708 5.440432 24 H 4.282909 4.788491 4.760760 5.234359 5.815708 21 22 23 24 21 H 0.000000 22 H 2.208375 0.000000 23 H 4.121237 2.239979 0.000000 24 H 5.364314 4.185361 2.371271 0.000000 Stoichiometry C12H12 Framework group C2[X(C12H12)] Deg. of freedom 34 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704587 0.898162 0.295652 2 6 0 0.704587 -0.898162 0.295652 3 6 0 -0.771046 1.339388 1.703791 4 6 0 -0.320888 0.658528 2.761547 5 6 0 0.320888 -0.658528 2.761547 6 6 0 0.771046 -1.339388 1.703791 7 6 0 1.744684 -0.281307 -0.355228 8 6 0 1.730126 0.075730 -1.715927 9 6 0 0.704587 0.089560 -2.646951 10 6 0 -0.704587 -0.089560 -2.646951 11 6 0 -1.730126 -0.075730 -1.715927 12 6 0 -1.744684 0.281307 -0.355228 13 1 0 0.016264 1.422829 -0.320945 14 1 0 -0.016264 -1.422829 -0.320945 15 1 0 -1.203531 2.324273 1.871056 16 1 0 -0.442087 1.116260 3.738983 17 1 0 0.442087 -1.116260 3.738983 18 1 0 1.203531 -2.324273 1.871056 19 1 0 2.617163 0.009342 0.225384 20 1 0 2.692325 0.388536 -2.114165 21 1 0 1.074553 0.254100 -3.657617 22 1 0 -1.074553 -0.254100 -3.657617 23 1 0 -2.692325 -0.388536 -2.114165 24 1 0 -2.617163 -0.009342 0.225384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6172642 0.7898047 0.6247486 Standard basis: 6-311G(d,p) (5D, 7F) There are 144 symmetry adapted basis functions of A symmetry. There are 144 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 288 basis functions, 480 primitive gaussians, 300 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 636.2250097614 Hartrees. NAtoms= 24 NActive= 24 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 636.2076941131 Hartrees. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T NBF= 144 144 NBsUse= 288 1.00D-06 NBFU= 144 144 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -464.316061529 A.U. after 10 cycles Convg = 0.2940D-08 -V/T = 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002987 0.000024532 -0.000010656 2 6 0.000002987 -0.000024532 -0.000010656 3 6 -0.000012529 0.000001156 0.000003961 4 6 0.000000946 0.000005747 -0.000004114 5 6 -0.000000946 -0.000005747 -0.000004114 6 6 0.000012529 -0.000001156 0.000003961 7 6 0.000006296 0.000019114 0.000011381 8 6 0.000006483 0.000009061 -0.000007172 9 6 0.000009739 -0.000003337 0.000005366 10 6 -0.000009739 0.000003337 0.000005366 11 6 -0.000006483 -0.000009061 -0.000007172 12 6 -0.000006296 -0.000019114 0.000011381 13 1 -0.000007233 -0.000004433 0.000000427 14 1 0.000007233 0.000004433 0.000000427 15 1 -0.000011651 0.000010627 0.000000918 16 1 -0.000004688 0.000004760 0.000000156 17 1 0.000004688 -0.000004760 0.000000156 18 1 0.000011651 -0.000010627 0.000000918 19 1 0.000014338 0.000005732 0.000000485 20 1 0.000010561 0.000005717 -0.000000867 21 1 0.000006405 0.000003851 0.000000116 22 1 -0.000006405 -0.000003851 0.000000116 23 1 -0.000010561 -0.000005717 -0.000000867 24 1 -0.000014338 -0.000005732 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024532 RMS 0.000008498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014250 RMS 0.000003683 Search for a saddle point. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03546 0.00200 0.00612 0.00967 0.01346 Eigenvalues --- 0.01357 0.02001 0.02008 0.02115 0.02145 Eigenvalues --- 0.02161 0.02350 0.02453 0.02657 0.02710 Eigenvalues --- 0.02890 0.02967 0.03308 0.03523 0.05579 Eigenvalues --- 0.07917 0.10774 0.11042 0.11484 0.11809 Eigenvalues --- 0.12036 0.12359 0.12451 0.12807 0.13067 Eigenvalues --- 0.13241 0.13513 0.13817 0.14574 0.15105 Eigenvalues --- 0.15458 0.15677 0.16143 0.16616 0.17108 Eigenvalues --- 0.17171 0.23549 0.29804 0.32051 0.32319 Eigenvalues --- 0.34497 0.34530 0.34531 0.34553 0.34897 Eigenvalues --- 0.34941 0.34945 0.35070 0.35089 0.35140 Eigenvalues --- 0.35473 0.35904 0.37129 0.40465 0.42290 Eigenvalues --- 0.46932 0.47611 0.50988 0.51059 0.58968 Eigenvalues --- 0.59715 Eigenvectors required to have negative eigenvalues: D2 D10 D15 D7 D6 1 -0.21291 -0.21291 -0.21039 -0.21039 0.20483 D14 D1 D9 D11 D3 1 0.20483 -0.19523 -0.19523 0.19244 0.19244 RFO step: Lambda0=4.243365059D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015121 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79140 0.00000 0.00000 0.00002 0.00002 2.79141 R2 2.59516 -0.00001 0.00000 0.00003 0.00003 2.59519 R3 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04849 R4 2.79140 0.00000 0.00000 0.00002 0.00002 2.79141 R5 2.59516 -0.00001 0.00000 0.00003 0.00003 2.59519 R6 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04849 R7 2.52479 -0.00001 0.00000 -0.00001 -0.00001 2.52478 R8 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R9 2.76863 0.00000 0.00000 0.00000 0.00000 2.76863 R10 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R11 2.52479 -0.00001 0.00000 -0.00001 -0.00001 2.52478 R12 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R13 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R14 2.65854 0.00000 0.00000 -0.00005 -0.00005 2.65848 R15 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R16 2.61761 -0.00001 0.00000 0.00002 0.00002 2.61764 R17 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R18 2.68438 0.00000 0.00000 -0.00006 -0.00006 2.68432 R19 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R20 2.61761 -0.00001 0.00000 0.00002 0.00002 2.61764 R21 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R22 2.65854 0.00000 0.00000 -0.00005 -0.00005 2.65848 R23 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R24 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A1 2.15545 0.00000 0.00000 -0.00010 -0.00010 2.15535 A2 2.01261 0.00000 0.00000 0.00003 0.00003 2.01264 A3 2.03919 0.00000 0.00000 0.00004 0.00004 2.03923 A4 2.15545 0.00000 0.00000 -0.00010 -0.00010 2.15535 A5 2.01261 0.00000 0.00000 0.00003 0.00003 2.01264 A6 2.03919 0.00000 0.00000 0.00004 0.00004 2.03923 A7 2.19856 0.00000 0.00000 -0.00001 -0.00001 2.19855 A8 2.02039 0.00000 0.00000 0.00001 0.00001 2.02039 A9 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 A10 2.22144 0.00000 0.00000 -0.00003 -0.00003 2.22141 A11 2.04893 0.00000 0.00000 0.00002 0.00002 2.04895 A12 2.01279 0.00000 0.00000 0.00001 0.00001 2.01281 A13 2.22144 0.00000 0.00000 -0.00003 -0.00003 2.22141 A14 2.01279 0.00000 0.00000 0.00001 0.00001 2.01281 A15 2.04893 0.00000 0.00000 0.00002 0.00002 2.04895 A16 2.19856 0.00000 0.00000 -0.00001 -0.00001 2.19855 A17 2.02039 0.00000 0.00000 0.00001 0.00001 2.02039 A18 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 A19 2.17071 0.00000 0.00000 0.00004 0.00004 2.17075 A20 2.06531 0.00000 0.00000 -0.00003 -0.00003 2.06528 A21 2.04523 0.00000 0.00000 -0.00001 -0.00001 2.04521 A22 2.29199 0.00000 0.00000 0.00001 0.00001 2.29200 A23 2.00215 0.00000 0.00000 0.00000 0.00000 2.00214 A24 1.98900 0.00000 0.00000 0.00000 0.00000 1.98900 A25 2.39381 0.00000 0.00000 -0.00002 -0.00002 2.39378 A26 1.95395 0.00000 0.00000 0.00000 0.00000 1.95396 A27 1.93494 0.00000 0.00000 0.00002 0.00002 1.93496 A28 2.39381 0.00000 0.00000 -0.00002 -0.00002 2.39378 A29 1.93494 0.00000 0.00000 0.00002 0.00002 1.93496 A30 1.95395 0.00000 0.00000 0.00000 0.00000 1.95396 A31 2.29199 0.00000 0.00000 0.00001 0.00001 2.29200 A32 1.98900 0.00000 0.00000 0.00000 0.00000 1.98900 A33 2.00215 0.00000 0.00000 0.00000 0.00000 2.00214 A34 2.17071 0.00000 0.00000 0.00004 0.00004 2.17075 A35 2.06531 0.00000 0.00000 -0.00003 -0.00003 2.06528 A36 2.04523 0.00000 0.00000 -0.00001 -0.00001 2.04521 D1 1.68566 0.00000 0.00000 0.00022 0.00022 1.68588 D2 -1.48876 0.00000 0.00000 0.00030 0.00030 -1.48846 D3 -1.87878 0.00000 0.00000 0.00016 0.00016 -1.87863 D4 1.22998 0.00000 0.00000 0.00023 0.00023 1.23021 D5 3.07362 0.00000 0.00000 -0.00007 -0.00007 3.07355 D6 -0.13704 0.00000 0.00000 -0.00005 -0.00005 -0.13709 D7 0.36078 -0.00001 0.00000 0.00000 0.00000 0.36078 D8 -2.84989 -0.00001 0.00000 0.00003 0.00003 -2.84986 D9 1.68566 0.00000 0.00000 0.00022 0.00022 1.68588 D10 -1.48876 0.00000 0.00000 0.00030 0.00030 -1.48846 D11 -1.87878 0.00000 0.00000 0.00016 0.00016 -1.87863 D12 1.22998 0.00000 0.00000 0.00023 0.00023 1.23021 D13 3.07362 0.00000 0.00000 -0.00007 -0.00007 3.07355 D14 -0.13704 0.00000 0.00000 -0.00005 -0.00005 -0.13709 D15 0.36078 -0.00001 0.00000 0.00000 0.00000 0.36078 D16 -2.84989 -0.00001 0.00000 0.00003 0.00003 -2.84986 D17 -0.00678 0.00000 0.00000 0.00003 0.00003 -0.00675 D18 -3.14137 0.00000 0.00000 0.00003 0.00003 -3.14134 D19 -3.11481 0.00000 0.00000 -0.00005 -0.00005 -3.11486 D20 0.03379 0.00000 0.00000 -0.00005 -0.00005 0.03374 D21 0.20055 0.00000 0.00000 -0.00020 -0.00020 0.20035 D22 -2.94792 0.00000 0.00000 -0.00020 -0.00020 -2.94812 D23 -2.94792 0.00000 0.00000 -0.00020 -0.00020 -2.94812 D24 0.18679 0.00000 0.00000 -0.00021 -0.00021 0.18658 D25 -0.00678 0.00000 0.00000 0.00003 0.00003 -0.00675 D26 -3.11481 0.00000 0.00000 -0.00005 -0.00005 -3.11486 D27 -3.14137 0.00000 0.00000 0.00003 0.00003 -3.14134 D28 0.03379 0.00000 0.00000 -0.00005 -0.00005 0.03374 D29 0.17454 0.00000 0.00000 -0.00007 -0.00007 0.17446 D30 -2.95654 0.00000 0.00000 -0.00004 -0.00004 -2.95658 D31 -2.89871 0.00000 0.00000 -0.00010 -0.00010 -2.89881 D32 0.25340 0.00000 0.00000 -0.00007 -0.00007 0.25333 D33 0.13793 0.00000 0.00000 0.00002 0.00002 0.13796 D34 -2.96578 0.00000 0.00000 0.00002 0.00002 -2.96575 D35 -3.01412 0.00000 0.00000 -0.00001 -0.00001 -3.01413 D36 0.16536 0.00000 0.00000 -0.00001 -0.00001 0.16535 D37 0.30488 0.00000 0.00000 -0.00007 -0.00007 0.30481 D38 -2.87431 0.00000 0.00000 -0.00007 -0.00007 -2.87439 D39 -2.87431 0.00000 0.00000 -0.00007 -0.00007 -2.87439 D40 0.22968 0.00000 0.00000 -0.00007 -0.00007 0.22961 D41 0.13793 0.00000 0.00000 0.00002 0.00002 0.13796 D42 -3.01412 0.00000 0.00000 -0.00001 -0.00001 -3.01413 D43 -2.96578 0.00000 0.00000 0.00002 0.00002 -2.96575 D44 0.16536 0.00000 0.00000 -0.00001 -0.00001 0.16535 D45 0.17454 0.00000 0.00000 -0.00007 -0.00007 0.17446 D46 -2.89871 0.00000 0.00000 -0.00010 -0.00010 -2.89881 D47 -2.95654 0.00000 0.00000 -0.00004 -0.00004 -2.95658 D48 0.25340 0.00000 0.00000 -0.00007 -0.00007 0.25333 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.909340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4771 -DE/DX = 0.0 ! ! R2 R(1,12) 1.3733 -DE/DX = 0.0 ! ! R3 R(1,13) 1.084 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4771 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3733 -DE/DX = 0.0 ! ! R6 R(2,14) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3361 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0886 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4651 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3361 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,18) 1.0886 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4068 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0876 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3852 -DE/DX = 0.0 ! ! R17 R(8,20) 1.0873 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4205 -DE/DX = 0.0 ! ! R19 R(9,21) 1.0888 -DE/DX = 0.0 ! ! R20 R(10,11) 1.3852 -DE/DX = 0.0 ! ! R21 R(10,22) 1.0888 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4068 -DE/DX = 0.0 ! ! R23 R(11,23) 1.0873 -DE/DX = 0.0 ! ! R24 R(12,24) 1.0876 -DE/DX = 0.0 ! ! A1 A(3,1,12) 123.498 -DE/DX = 0.0 ! ! A2 A(3,1,13) 115.3141 -DE/DX = 0.0 ! ! A3 A(12,1,13) 116.8369 -DE/DX = 0.0 ! ! A4 A(6,2,7) 123.498 -DE/DX = 0.0 ! ! A5 A(6,2,14) 115.3141 -DE/DX = 0.0 ! ! A6 A(7,2,14) 116.8369 -DE/DX = 0.0 ! ! A7 A(1,3,4) 125.9681 -DE/DX = 0.0 ! ! A8 A(1,3,15) 115.7597 -DE/DX = 0.0 ! ! A9 A(4,3,15) 118.2467 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.2791 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.3951 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.3246 -DE/DX = 0.0 ! ! A13 A(4,5,6) 127.2791 -DE/DX = 0.0 ! ! A14 A(4,5,17) 115.3246 -DE/DX = 0.0 ! ! A15 A(6,5,17) 117.3951 -DE/DX = 0.0 ! ! A16 A(2,6,5) 125.9681 -DE/DX = 0.0 ! ! A17 A(2,6,18) 115.7597 -DE/DX = 0.0 ! ! A18 A(5,6,18) 118.2467 -DE/DX = 0.0 ! ! A19 A(2,7,8) 124.3723 -DE/DX = 0.0 ! ! A20 A(2,7,19) 118.3333 -DE/DX = 0.0 ! ! A21 A(8,7,19) 117.1828 -DE/DX = 0.0 ! ! A22 A(7,8,9) 131.3215 -DE/DX = 0.0 ! ! A23 A(7,8,20) 114.7145 -DE/DX = 0.0 ! ! A24 A(9,8,20) 113.9616 -DE/DX = 0.0 ! ! A25 A(8,9,10) 137.155 -DE/DX = 0.0 ! ! A26 A(8,9,21) 111.9533 -DE/DX = 0.0 ! ! A27 A(10,9,21) 110.8639 -DE/DX = 0.0 ! ! A28 A(9,10,11) 137.155 -DE/DX = 0.0 ! ! A29 A(9,10,22) 110.8639 -DE/DX = 0.0 ! ! A30 A(11,10,22) 111.9533 -DE/DX = 0.0 ! ! A31 A(10,11,12) 131.3215 -DE/DX = 0.0 ! ! A32 A(10,11,23) 113.9616 -DE/DX = 0.0 ! ! A33 A(12,11,23) 114.7145 -DE/DX = 0.0 ! ! A34 A(1,12,11) 124.3723 -DE/DX = 0.0 ! ! A35 A(1,12,24) 118.3333 -DE/DX = 0.0 ! ! A36 A(11,12,24) 117.1828 -DE/DX = 0.0 ! ! D1 D(12,1,3,4) 96.581 -DE/DX = 0.0 ! ! D2 D(12,1,3,15) -85.2997 -DE/DX = 0.0 ! ! D3 D(13,1,3,4) -107.6464 -DE/DX = 0.0 ! ! D4 D(13,1,3,15) 70.4728 -DE/DX = 0.0 ! ! D5 D(3,1,12,11) 176.1057 -DE/DX = 0.0 ! ! D6 D(3,1,12,24) -7.852 -DE/DX = 0.0 ! ! D7 D(13,1,12,11) 20.6712 -DE/DX = 0.0 ! ! D8 D(13,1,12,24) -163.2865 -DE/DX = 0.0 ! ! D9 D(7,2,6,5) 96.581 -DE/DX = 0.0 ! ! D10 D(7,2,6,18) -85.2997 -DE/DX = 0.0 ! ! D11 D(14,2,6,5) -107.6464 -DE/DX = 0.0 ! ! D12 D(14,2,6,18) 70.4728 -DE/DX = 0.0 ! ! D13 D(6,2,7,8) 176.1057 -DE/DX = 0.0 ! ! D14 D(6,2,7,19) -7.852 -DE/DX = 0.0 ! ! D15 D(14,2,7,8) 20.6712 -DE/DX = 0.0 ! ! D16 D(14,2,7,19) -163.2865 -DE/DX = 0.0 ! ! D17 D(1,3,4,5) -0.3884 -DE/DX = 0.0 ! ! D18 D(1,3,4,16) -179.987 -DE/DX = 0.0 ! ! D19 D(15,3,4,5) -178.4656 -DE/DX = 0.0 ! ! D20 D(15,3,4,16) 1.9358 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 11.4909 -DE/DX = 0.0 ! ! D22 D(3,4,5,17) -168.9034 -DE/DX = 0.0 ! ! D23 D(16,4,5,6) -168.9034 -DE/DX = 0.0 ! ! D24 D(16,4,5,17) 10.7023 -DE/DX = 0.0 ! ! D25 D(4,5,6,2) -0.3884 -DE/DX = 0.0 ! ! D26 D(4,5,6,18) -178.4656 -DE/DX = 0.0 ! ! D27 D(17,5,6,2) -179.987 -DE/DX = 0.0 ! ! D28 D(17,5,6,18) 1.9358 -DE/DX = 0.0 ! ! D29 D(2,7,8,9) 10.0001 -DE/DX = 0.0 ! ! D30 D(2,7,8,20) -169.397 -DE/DX = 0.0 ! ! D31 D(19,7,8,9) -166.0839 -DE/DX = 0.0 ! ! D32 D(19,7,8,20) 14.519 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) 7.903 -DE/DX = 0.0 ! ! D34 D(7,8,9,21) -169.9265 -DE/DX = 0.0 ! ! D35 D(20,8,9,10) -172.6963 -DE/DX = 0.0 ! ! D36 D(20,8,9,21) 9.4743 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 17.4683 -DE/DX = 0.0 ! ! D38 D(8,9,10,22) -164.6861 -DE/DX = 0.0 ! ! D39 D(21,9,10,11) -164.6861 -DE/DX = 0.0 ! ! D40 D(21,9,10,22) 13.1595 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 7.903 -DE/DX = 0.0 ! ! D42 D(9,10,11,23) -172.6963 -DE/DX = 0.0 ! ! D43 D(22,10,11,12) -169.9265 -DE/DX = 0.0 ! ! D44 D(22,10,11,23) 9.4743 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 10.0001 -DE/DX = 0.0 ! ! D46 D(10,11,12,24) -166.0839 -DE/DX = 0.0 ! ! D47 D(23,11,12,1) -169.397 -DE/DX = 0.0 ! ! D48 D(23,11,12,24) 14.519 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585268 0.980101 0.297498 2 6 0 -0.585268 -0.980101 0.297498 3 6 0 0.973207 1.200559 1.705636 4 6 0 0.499390 0.535945 2.763392 5 6 0 -0.499390 -0.535945 2.763392 6 6 0 -0.973207 -1.200559 1.705636 7 6 0 0.363915 -1.729341 -0.353382 8 6 0 0.691915 -1.587553 -1.714081 9 6 0 0.336583 -0.625441 -2.645105 10 6 0 -0.336583 0.625441 -2.645105 11 6 0 -0.691915 1.587553 -1.714081 12 6 0 -0.363915 1.729341 -0.353382 13 1 0 1.333782 0.495715 -0.319099 14 1 0 -1.333782 -0.495715 -0.319099 15 1 0 1.737118 1.957844 1.872901 16 1 0 0.883078 0.813419 3.740828 17 1 0 -0.883078 -0.813419 3.740828 18 1 0 -1.737118 -1.957844 1.872901 19 1 0 0.948463 -2.439272 0.227230 20 1 0 1.329356 -2.373265 -2.112319 21 1 0 0.622993 -0.911653 -3.655771 22 1 0 -0.622993 0.911653 -3.655771 23 1 0 -1.329356 2.373265 -2.112319 24 1 0 -0.948463 2.439272 0.227230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283101 0.000000 3 C 1.477143 3.027701 0.000000 4 C 2.507047 3.091200 1.336062 0.000000 5 C 3.091200 2.507047 2.510545 1.465098 0.000000 6 C 3.027701 1.477143 3.090937 2.510545 1.336062 7 C 2.795303 1.373301 3.632507 3.855406 3.447285 8 C 3.263537 2.458993 4.421217 4.959242 4.751090 9 C 3.361328 3.103950 4.761147 5.534182 5.473455 10 C 3.103950 3.361328 4.579876 5.473455 5.534182 11 C 2.458993 3.263537 3.823201 4.751090 4.959242 12 C 1.373301 2.795303 2.511387 3.447285 3.855406 13 H 1.084018 2.498195 2.174022 3.193678 3.731835 14 H 2.498195 1.084018 3.507006 3.731835 3.193678 15 H 2.182804 4.062868 1.088586 2.084884 3.466111 16 H 3.460202 4.150817 2.073645 1.086089 2.165037 17 H 4.150817 3.460202 3.412317 2.165037 1.086089 18 H 4.062868 2.182804 4.165254 3.466111 2.084884 19 H 3.439325 2.118123 3.928697 3.935188 3.485836 20 H 4.195945 3.378448 5.241740 5.738023 5.522012 21 H 4.382749 4.134358 5.773108 6.581525 6.527370 22 H 4.134358 4.382749 5.601429 6.527370 6.581525 23 H 3.378448 4.195945 4.610187 5.522012 5.738023 24 H 2.118123 3.439325 2.722666 3.485836 3.935188 6 7 8 9 10 6 C 0.000000 7 C 2.511387 0.000000 8 C 3.823201 1.406837 0.000000 9 C 4.579876 2.543883 1.385181 0.000000 10 C 4.761147 3.359716 2.611887 1.420513 0.000000 11 C 4.421217 3.737387 3.463565 2.611887 1.385181 12 C 3.632507 3.534433 3.737387 3.359716 2.543883 13 H 3.507006 2.427486 2.588044 2.767978 2.866575 14 H 2.174022 2.098853 2.691010 2.866575 2.767978 15 H 4.165254 4.520769 5.150605 5.389549 5.146641 16 H 3.412317 4.847444 5.962990 6.568799 6.504080 17 H 2.073645 4.376810 5.730264 6.504080 6.568799 18 H 1.088586 3.069673 4.347845 5.146641 5.389549 19 H 2.722666 1.087570 2.135400 3.451766 4.392507 20 H 4.610187 2.107267 1.087322 2.079507 3.471520 21 H 5.601429 3.411965 2.057122 1.088758 2.074822 22 H 5.773108 4.342189 3.427122 2.074822 1.088758 23 H 5.241740 4.774139 4.464550 3.471520 2.079507 24 H 3.928697 4.408716 4.761811 4.392507 3.451766 11 12 13 14 15 11 C 0.000000 12 C 1.406837 0.000000 13 H 2.691010 2.098853 0.000000 14 H 2.588044 2.427486 2.845845 0.000000 15 H 4.347845 3.069673 2.665589 4.500582 0.000000 16 H 5.730264 4.376810 4.097204 4.807422 2.351222 17 H 5.962990 4.847444 4.807422 4.097204 4.246702 18 H 5.150605 4.520769 4.500582 2.665589 5.234781 19 H 4.761811 4.408716 3.010165 3.047053 4.760760 20 H 4.464550 4.774139 3.383298 3.719293 5.899725 21 H 3.427122 4.342189 3.690431 3.890418 6.327835 22 H 2.057122 3.411965 3.890418 3.690431 6.101709 23 H 1.087322 2.107267 3.719293 3.383298 5.045574 24 H 2.135400 1.087570 3.047053 3.010165 3.186275 16 17 18 19 20 16 H 0.000000 17 H 2.401231 0.000000 18 H 4.246702 2.351222 0.000000 19 H 4.788491 4.282909 3.186275 0.000000 20 H 6.679330 6.448823 5.045574 2.371271 0.000000 21 H 7.599552 7.549012 6.101709 4.185361 2.239979 22 H 7.549012 7.599552 6.327835 5.364314 4.121237 23 H 6.448823 6.679330 5.899725 5.815708 5.440432 24 H 4.282909 4.788491 4.760760 5.234359 5.815708 21 22 23 24 21 H 0.000000 22 H 2.208375 0.000000 23 H 4.121237 2.239979 0.000000 24 H 5.364314 4.185361 2.371271 0.000000 Stoichiometry C12H12 Framework group C2[X(C12H12)] Deg. of freedom 34 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704587 0.898162 0.295652 2 6 0 0.704587 -0.898162 0.295652 3 6 0 -0.771046 1.339388 1.703791 4 6 0 -0.320888 0.658528 2.761547 5 6 0 0.320888 -0.658528 2.761547 6 6 0 0.771046 -1.339388 1.703791 7 6 0 1.744684 -0.281307 -0.355228 8 6 0 1.730126 0.075730 -1.715927 9 6 0 0.704587 0.089560 -2.646951 10 6 0 -0.704587 -0.089560 -2.646951 11 6 0 -1.730126 -0.075730 -1.715927 12 6 0 -1.744684 0.281307 -0.355228 13 1 0 0.016264 1.422829 -0.320945 14 1 0 -0.016264 -1.422829 -0.320945 15 1 0 -1.203531 2.324273 1.871056 16 1 0 -0.442087 1.116260 3.738983 17 1 0 0.442087 -1.116260 3.738983 18 1 0 1.203531 -2.324273 1.871056 19 1 0 2.617163 0.009342 0.225384 20 1 0 2.692325 0.388536 -2.114165 21 1 0 1.074553 0.254100 -3.657617 22 1 0 -1.074553 -0.254100 -3.657617 23 1 0 -2.692325 -0.388536 -2.114165 24 1 0 -2.617163 -0.009342 0.225384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6172642 0.7898047 0.6247486 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.30259 -10.30259 -10.29361 -10.29360 -10.29106 Alpha occ. eigenvalues -- -10.29073 -10.28925 -10.28880 -10.28615 -10.28615 Alpha occ. eigenvalues -- -10.28428 -10.28428 -0.94826 -0.91445 -0.90551 Alpha occ. eigenvalues -- -0.85936 -0.85691 -0.78547 -0.77150 -0.70152 Alpha occ. eigenvalues -- -0.69677 -0.64181 -0.60580 -0.60028 -0.59259 Alpha occ. eigenvalues -- -0.57967 -0.53899 -0.53532 -0.52573 -0.51646 Alpha occ. eigenvalues -- -0.47794 -0.47272 -0.45287 -0.44089 -0.42977 Alpha occ. eigenvalues -- -0.42445 -0.41086 -0.40698 -0.39848 -0.31171 Alpha occ. eigenvalues -- -0.29457 -0.28558 Alpha virt. eigenvalues -- 0.01588 0.03459 0.03474 0.11683 0.12714 Alpha virt. eigenvalues -- 0.14004 0.14351 0.15700 0.16507 0.16929 Alpha virt. eigenvalues -- 0.17744 0.18950 0.19272 0.20971 0.21465 Alpha virt. eigenvalues -- 0.22194 0.22479 0.23742 0.30382 0.31922 Alpha virt. eigenvalues -- 0.33138 0.35100 0.36152 0.38275 0.38729 Alpha virt. eigenvalues -- 0.39560 0.41652 0.41803 0.42380 0.43412 Alpha virt. eigenvalues -- 0.45056 0.46736 0.46976 0.47914 0.48393 Alpha virt. eigenvalues -- 0.49507 0.49686 0.50287 0.50928 0.52967 Alpha virt. eigenvalues -- 0.53032 0.53188 0.53518 0.55968 0.56559 Alpha virt. eigenvalues -- 0.58595 0.59109 0.60231 0.60575 0.62005 Alpha virt. eigenvalues -- 0.62762 0.65151 0.65765 0.66667 0.67095 Alpha virt. eigenvalues -- 0.68340 0.68351 0.69112 0.69624 0.70102 Alpha virt. eigenvalues -- 0.70898 0.72701 0.72728 0.73742 0.74042 Alpha virt. eigenvalues -- 0.74528 0.76095 0.76767 0.79472 0.80446 Alpha virt. eigenvalues -- 0.81636 0.82790 0.83042 0.84457 0.85441 Alpha virt. eigenvalues -- 0.86216 0.91298 0.91303 0.91907 0.95223 Alpha virt. eigenvalues -- 0.97563 1.00814 1.01687 1.02167 1.04565 Alpha virt. eigenvalues -- 1.06755 1.08806 1.09011 1.13296 1.16694 Alpha virt. eigenvalues -- 1.17873 1.18645 1.20909 1.21391 1.23251 Alpha virt. eigenvalues -- 1.24787 1.26349 1.33395 1.34250 1.35688 Alpha virt. eigenvalues -- 1.39459 1.41427 1.43108 1.46151 1.47342 Alpha virt. eigenvalues -- 1.48191 1.49425 1.53613 1.55653 1.57281 Alpha virt. eigenvalues -- 1.57695 1.58174 1.60076 1.60484 1.60776 Alpha virt. eigenvalues -- 1.63329 1.65784 1.65972 1.68021 1.69893 Alpha virt. eigenvalues -- 1.73006 1.73187 1.74579 1.77334 1.77752 Alpha virt. eigenvalues -- 1.80008 1.81330 1.82099 1.82902 1.84148 Alpha virt. eigenvalues -- 1.85114 1.86238 1.86751 1.88738 1.89751 Alpha virt. eigenvalues -- 1.90454 1.91418 1.92059 1.93561 1.94513 Alpha virt. eigenvalues -- 1.95369 1.97265 2.02053 2.02106 2.03924 Alpha virt. eigenvalues -- 2.04305 2.05698 2.07109 2.10322 2.12606 Alpha virt. eigenvalues -- 2.12686 2.13475 2.15186 2.18340 2.18525 Alpha virt. eigenvalues -- 2.22413 2.23713 2.26801 2.27746 2.31738 Alpha virt. eigenvalues -- 2.33176 2.33316 2.34315 2.37120 2.38737 Alpha virt. eigenvalues -- 2.41274 2.43279 2.45635 2.48574 2.48667 Alpha virt. eigenvalues -- 2.51361 2.53985 2.56762 2.60305 2.62707 Alpha virt. eigenvalues -- 2.65155 2.65485 2.67809 2.69003 2.70432 Alpha virt. eigenvalues -- 2.71263 2.72100 2.72248 2.74247 2.75198 Alpha virt. eigenvalues -- 2.75831 2.77268 2.79933 2.81472 2.83083 Alpha virt. eigenvalues -- 2.85970 2.86070 2.86226 2.88628 2.90875 Alpha virt. eigenvalues -- 2.91898 2.93575 2.95698 2.97336 2.97991 Alpha virt. eigenvalues -- 2.99803 3.05207 3.06369 3.09213 3.10529 Alpha virt. eigenvalues -- 3.14839 3.16219 3.20167 3.21864 3.32645 Alpha virt. eigenvalues -- 3.33355 3.38341 3.42443 3.42841 3.49499 Alpha virt. eigenvalues -- 3.53034 3.55971 3.60438 3.60910 3.63535 Alpha virt. eigenvalues -- 3.64070 3.70410 3.95092 4.00638 4.03512 Alpha virt. eigenvalues -- 4.04955 4.07756 4.09348 4.11488 4.16274 Alpha virt. eigenvalues -- 4.19332 4.50864 4.59459 4.79405 23.66691 Alpha virt. eigenvalues -- 23.81834 23.88931 23.94383 24.00341 24.10457 Alpha virt. eigenvalues -- 24.20374 24.24859 24.27735 24.37972 24.41379 Alpha virt. eigenvalues -- 24.43470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179659 0.081118 0.365862 -0.079459 -0.009551 -0.012322 2 C 0.081118 5.179659 -0.012322 -0.009551 -0.079459 0.365862 3 C 0.365862 -0.012322 4.898633 0.634942 -0.066084 -0.012085 4 C -0.079459 -0.009551 0.634942 4.883476 0.393939 -0.066084 5 C -0.009551 -0.079459 -0.066084 0.393939 4.883476 0.634942 6 C -0.012322 0.365862 -0.012085 -0.066084 0.634942 4.898633 7 C -0.036163 0.502538 0.000535 0.001530 0.000631 -0.071612 8 C -0.015076 -0.083376 0.000861 -0.000132 0.000028 0.004855 9 C 0.002044 -0.008308 0.000073 -0.000020 -0.000001 -0.000433 10 C -0.008308 0.002044 -0.000433 -0.000001 -0.000020 0.000073 11 C -0.083376 -0.015076 0.004855 0.000028 -0.000132 0.000861 12 C 0.502538 -0.036163 -0.071612 0.000631 0.001530 0.000535 13 H 0.421881 -0.028544 -0.028017 0.001357 0.001006 0.001207 14 H -0.028544 0.421881 0.001207 0.001006 0.001357 -0.028017 15 H -0.046863 0.001569 0.415921 -0.031920 0.006785 -0.000601 16 H 0.007163 0.000123 -0.035319 0.416426 -0.042141 0.005941 17 H 0.000123 0.007163 0.005941 -0.042141 0.416426 -0.035319 18 H 0.001569 -0.046863 -0.000601 0.006785 -0.031920 0.415921 19 H 0.001396 -0.048053 -0.000686 0.000324 0.001293 -0.002301 20 H 0.000035 0.006934 -0.000012 0.000005 -0.000006 -0.000363 21 H -0.000097 -0.000231 0.000002 0.000000 0.000000 0.000017 22 H -0.000231 -0.000097 0.000017 0.000000 0.000000 0.000002 23 H 0.006934 0.000035 -0.000363 -0.000006 0.000005 -0.000012 24 H -0.048053 0.001396 -0.002301 0.001293 0.000324 -0.000686 7 8 9 10 11 12 1 C -0.036163 -0.015076 0.002044 -0.008308 -0.083376 0.502538 2 C 0.502538 -0.083376 -0.008308 0.002044 -0.015076 -0.036163 3 C 0.000535 0.000861 0.000073 -0.000433 0.004855 -0.071612 4 C 0.001530 -0.000132 -0.000020 -0.000001 0.000028 0.000631 5 C 0.000631 0.000028 -0.000001 -0.000020 -0.000132 0.001530 6 C -0.071612 0.004855 -0.000433 0.000073 0.000861 0.000535 7 C 4.943050 0.502408 -0.075300 -0.007600 0.004036 -0.009208 8 C 0.502408 4.881351 0.554990 -0.071908 -0.002957 0.004036 9 C -0.075300 0.554990 4.894791 0.491437 -0.071908 -0.007600 10 C -0.007600 -0.071908 0.491437 4.894791 0.554990 -0.075300 11 C 0.004036 -0.002957 -0.071908 0.554990 4.881351 0.502408 12 C -0.009208 0.004036 -0.007600 -0.075300 0.502408 4.943050 13 H -0.013109 0.004397 0.005331 -0.000641 -0.009199 -0.038602 14 H -0.038602 -0.009199 -0.000641 0.005331 0.004397 -0.013109 15 H 0.000035 -0.000111 -0.000010 0.000076 -0.000083 -0.000790 16 H -0.000020 -0.000002 0.000000 0.000000 0.000016 -0.000266 17 H -0.000266 0.000016 0.000000 0.000000 -0.000002 -0.000020 18 H -0.000790 -0.000083 0.000076 -0.000010 -0.000111 0.000035 19 H 0.417998 -0.028741 0.006887 -0.000066 -0.000151 -0.000097 20 H -0.043509 0.412489 -0.030709 0.007158 -0.000221 -0.000044 21 H 0.007378 -0.037475 0.408877 -0.038045 0.006993 -0.000312 22 H -0.000312 0.006993 -0.038045 0.408877 -0.037475 0.007378 23 H -0.000044 -0.000221 0.007158 -0.030709 0.412489 -0.043509 24 H -0.000097 -0.000151 -0.000066 0.006887 -0.028741 0.417998 13 14 15 16 17 18 1 C 0.421881 -0.028544 -0.046863 0.007163 0.000123 0.001569 2 C -0.028544 0.421881 0.001569 0.000123 0.007163 -0.046863 3 C -0.028017 0.001207 0.415921 -0.035319 0.005941 -0.000601 4 C 0.001357 0.001006 -0.031920 0.416426 -0.042141 0.006785 5 C 0.001006 0.001357 0.006785 -0.042141 0.416426 -0.031920 6 C 0.001207 -0.028017 -0.000601 0.005941 -0.035319 0.415921 7 C -0.013109 -0.038602 0.000035 -0.000020 -0.000266 -0.000790 8 C 0.004397 -0.009199 -0.000111 -0.000002 0.000016 -0.000083 9 C 0.005331 -0.000641 -0.000010 0.000000 0.000000 0.000076 10 C -0.000641 0.005331 0.000076 0.000000 0.000000 -0.000010 11 C -0.009199 0.004397 -0.000083 0.000016 -0.000002 -0.000111 12 C -0.038602 -0.013109 -0.000790 -0.000266 -0.000020 0.000035 13 H 0.498645 0.001950 -0.000978 -0.000315 -0.000017 -0.000162 14 H 0.001950 0.498645 -0.000162 -0.000017 -0.000315 -0.000978 15 H -0.000978 -0.000162 0.537375 -0.010041 -0.000202 0.000048 16 H -0.000315 -0.000017 -0.010041 0.551609 -0.006294 -0.000202 17 H -0.000017 -0.000315 -0.000202 -0.006294 0.551609 -0.010041 18 H -0.000162 -0.000978 0.000048 -0.000202 -0.010041 0.537375 19 H 0.000173 0.005192 0.000024 -0.000002 -0.000101 0.001070 20 H -0.000232 0.000123 0.000000 0.000000 -0.000001 0.000024 21 H 0.000261 0.000065 -0.000001 0.000000 0.000000 -0.000001 22 H 0.000065 0.000261 -0.000001 0.000000 0.000000 -0.000001 23 H 0.000123 -0.000232 0.000024 -0.000001 0.000000 0.000000 24 H 0.005192 0.000173 0.001070 -0.000101 -0.000002 0.000024 19 20 21 22 23 24 1 C 0.001396 0.000035 -0.000097 -0.000231 0.006934 -0.048053 2 C -0.048053 0.006934 -0.000231 -0.000097 0.000035 0.001396 3 C -0.000686 -0.000012 0.000002 0.000017 -0.000363 -0.002301 4 C 0.000324 0.000005 0.000000 0.000000 -0.000006 0.001293 5 C 0.001293 -0.000006 0.000000 0.000000 0.000005 0.000324 6 C -0.002301 -0.000363 0.000017 0.000002 -0.000012 -0.000686 7 C 0.417998 -0.043509 0.007378 -0.000312 -0.000044 -0.000097 8 C -0.028741 0.412489 -0.037475 0.006993 -0.000221 -0.000151 9 C 0.006887 -0.030709 0.408877 -0.038045 0.007158 -0.000066 10 C -0.000066 0.007158 -0.038045 0.408877 -0.030709 0.006887 11 C -0.000151 -0.000221 0.006993 -0.037475 0.412489 -0.028741 12 C -0.000097 -0.000044 -0.000312 0.007378 -0.043509 0.417998 13 H 0.000173 -0.000232 0.000261 0.000065 0.000123 0.005192 14 H 0.005192 0.000123 0.000065 0.000261 -0.000232 0.000173 15 H 0.000024 0.000000 -0.000001 -0.000001 0.000024 0.001070 16 H -0.000002 0.000000 0.000000 0.000000 -0.000001 -0.000101 17 H -0.000101 -0.000001 0.000000 0.000000 0.000000 -0.000002 18 H 0.001070 0.000024 -0.000001 -0.000001 0.000000 0.000024 19 H 0.541932 -0.007648 -0.000290 0.000015 0.000000 0.000020 20 H -0.007648 0.556812 -0.012460 -0.000307 0.000014 0.000000 21 H -0.000290 -0.012460 0.563595 -0.012597 -0.000307 0.000015 22 H 0.000015 -0.000307 -0.012597 0.563595 -0.012460 -0.000290 23 H 0.000000 0.000014 -0.000307 -0.012460 0.556812 -0.007648 24 H 0.000020 0.000000 0.000015 -0.000290 -0.007648 0.541932 Mulliken atomic charges: 1 1 C -0.202279 2 C -0.202279 3 C -0.099012 4 C -0.112427 5 C -0.112427 6 C -0.099012 7 C -0.083509 8 C -0.122992 9 C -0.138625 10 C -0.138625 11 C -0.122992 12 C -0.083509 13 H 0.178226 14 H 0.178226 15 H 0.128836 16 H 0.113442 17 H 0.113442 18 H 0.128836 19 H 0.111812 20 H 0.111915 21 H 0.114614 22 H 0.114614 23 H 0.111915 24 H 0.111812 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024053 2 C -0.024053 3 C 0.029824 4 C 0.001014 5 C 0.001014 6 C 0.029824 7 C 0.028303 8 C -0.011077 9 C -0.024011 10 C -0.024011 11 C -0.011077 12 C 0.028303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1943.6880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6893 Tot= 0.6893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6415 YY= -71.7077 ZZ= -66.0230 XY= 0.4437 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5175 YY= -2.5836 ZZ= 3.1011 XY= 0.4437 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.8505 XYY= 0.0000 XXY= 0.0000 XXZ= -7.2878 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.6922 XYZ= -9.3111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -669.9331 YYYY= -335.5333 ZZZZ= -1517.4383 XXXY= 95.9548 XXXZ= 0.0000 YYYX= 63.3742 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.7056 XXZZ= -395.4177 YYZZ= -340.8642 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.2424 N-N= 6.362076941131D+02 E-N=-2.349319684728D+03 KE= 4.623092369756D+02 Symmetry A KE= 2.336745269752D+02 Symmetry B KE= 2.286347100003D+02 1\1\GINC-CX1-1-12-1\FTS\RwB97XD\6-311G(d,p)\C12H12\RZEPA\29-Nov-2012\0 \\# wB97XD/6-311G(d,p) opt(calcfc,ts,noeigentest) freq output=wfn\\Tit le Card Required\\0,1\C,0.5852682075,0.9801011921,0.2974979054\C,-0.58 52682075,-0.9801011921,0.2974979054\C,0.9732067015,1.2005585816,1.7056 364628\C,0.499390254,0.5359452443,2.7633924057\C,-0.499390254,-0.53594 52443,2.7633924057\C,-0.9732067015,-1.2005585816,1.7056364628\C,0.3639 153606,-1.729340969,-0.3533820317\C,0.6919146821,-1.5875528417,-1.7140 814744\C,0.3365827572,-0.6254406888,-2.6451052659\C,-0.3365827572,0.62 54406888,-2.6451052659\C,-0.6919146821,1.5875528417,-1.7140814744\C,-0 .3639153606,1.729340969,-0.3533820317\H,1.3337821798,0.4957147203,-0.3 190988453\H,-1.3337821798,-0.4957147203,-0.3190988453\H,1.7371177095,1 .9578441919,1.8729011908\H,0.8830778858,0.8134193115,3.7408282234\H,-0 .8830778858,-0.8134193115,3.7408282234\H,-1.7371177095,-1.9578441919,1 .8729011908\H,0.9484625379,-2.4392718514,0.2272299079\H,1.3293564769,- 2.3732651087,-2.1123190717\H,0.622992988,-0.9116525207,-3.6557708871\H ,-0.622992988,0.9116525207,-3.6557708871\H,-1.3293564769,2.3732651087, -2.1123190717\H,-0.9484625379,2.4392718514,0.2272299079\\Version=EM64L -G09RevC.01\State=1-A\HF=-464.3160615\RMSD=2.940e-09\RMSF=8.498e-06\Di pole=0.,0.,0.271194\Quadrupole=-1.5017081,-0.8038892,2.3055973,-0.7596 101,0.,0.\PG=C02 [X(C12H12)]\\@ Writing a WFN file to a.wfn. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 1 hours 16 minutes 58.9 seconds. File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 13:44:41 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,116=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=4,11=1,30=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,0,0.5852682075,0.9801011921,0.2974979054 C,0,-0.5852682075,-0.9801011921,0.2974979054 C,0,0.9732067015,1.2005585816,1.7056364628 C,0,0.499390254,0.5359452443,2.7633924057 C,0,-0.499390254,-0.5359452443,2.7633924057 C,0,-0.9732067015,-1.2005585816,1.7056364628 C,0,0.3639153606,-1.729340969,-0.3533820317 C,0,0.6919146821,-1.5875528417,-1.7140814744 C,0,0.3365827572,-0.6254406888,-2.6451052659 C,0,-0.3365827572,0.6254406888,-2.6451052659 C,0,-0.6919146821,1.5875528417,-1.7140814744 C,0,-0.3639153606,1.729340969,-0.3533820317 H,0,1.3337821798,0.4957147203,-0.3190988453 H,0,-1.3337821798,-0.4957147203,-0.3190988453 H,0,1.7371177095,1.9578441919,1.8729011908 H,0,0.8830778858,0.8134193115,3.7408282234 H,0,-0.8830778858,-0.8134193115,3.7408282234 H,0,-1.7371177095,-1.9578441919,1.8729011908 H,0,0.9484625379,-2.4392718514,0.2272299079 H,0,1.3293564769,-2.3732651087,-2.1123190717 H,0,0.622992988,-0.9116525207,-3.6557708871 H,0,-0.622992988,0.9116525207,-3.6557708871 H,0,-1.3293564769,2.3732651087,-2.1123190717 H,0,-0.9484625379,2.4392718514,0.2272299079 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4771 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.3733 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.084 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.4771 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3733 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3361 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4651 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3361 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0861 calculate D2E/DX2 analytically ! ! R13 R(6,18) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4068 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0876 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3852 calculate D2E/DX2 analytically ! ! R17 R(8,20) 1.0873 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4205 calculate D2E/DX2 analytically ! ! R19 R(9,21) 1.0888 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.3852 calculate D2E/DX2 analytically ! ! R21 R(10,22) 1.0888 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.4068 calculate D2E/DX2 analytically ! ! R23 R(11,23) 1.0873 calculate D2E/DX2 analytically ! ! R24 R(12,24) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(3,1,12) 123.498 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 115.3141 calculate D2E/DX2 analytically ! ! A3 A(12,1,13) 116.8369 calculate D2E/DX2 analytically ! ! A4 A(6,2,7) 123.498 calculate D2E/DX2 analytically ! ! A5 A(6,2,14) 115.3141 calculate D2E/DX2 analytically ! ! A6 A(7,2,14) 116.8369 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 125.9681 calculate D2E/DX2 analytically ! ! A8 A(1,3,15) 115.7597 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 118.2467 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 127.2791 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 117.3951 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 115.3246 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 127.2791 calculate D2E/DX2 analytically ! ! A14 A(4,5,17) 115.3246 calculate D2E/DX2 analytically ! ! A15 A(6,5,17) 117.3951 calculate D2E/DX2 analytically ! ! A16 A(2,6,5) 125.9681 calculate D2E/DX2 analytically ! ! A17 A(2,6,18) 115.7597 calculate D2E/DX2 analytically ! ! A18 A(5,6,18) 118.2467 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 124.3723 calculate D2E/DX2 analytically ! ! A20 A(2,7,19) 118.3333 calculate D2E/DX2 analytically ! ! A21 A(8,7,19) 117.1828 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 131.3215 calculate D2E/DX2 analytically ! ! A23 A(7,8,20) 114.7145 calculate D2E/DX2 analytically ! ! A24 A(9,8,20) 113.9616 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 137.155 calculate D2E/DX2 analytically ! ! A26 A(8,9,21) 111.9533 calculate D2E/DX2 analytically ! ! A27 A(10,9,21) 110.8639 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 137.155 calculate D2E/DX2 analytically ! ! A29 A(9,10,22) 110.8639 calculate D2E/DX2 analytically ! ! A30 A(11,10,22) 111.9533 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 131.3215 calculate D2E/DX2 analytically ! ! A32 A(10,11,23) 113.9616 calculate D2E/DX2 analytically ! ! A33 A(12,11,23) 114.7145 calculate D2E/DX2 analytically ! ! A34 A(1,12,11) 124.3723 calculate D2E/DX2 analytically ! ! A35 A(1,12,24) 118.3333 calculate D2E/DX2 analytically ! ! A36 A(11,12,24) 117.1828 calculate D2E/DX2 analytically ! ! D1 D(12,1,3,4) 96.581 calculate D2E/DX2 analytically ! ! D2 D(12,1,3,15) -85.2997 calculate D2E/DX2 analytically ! ! D3 D(13,1,3,4) -107.6464 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,15) 70.4728 calculate D2E/DX2 analytically ! ! D5 D(3,1,12,11) 176.1057 calculate D2E/DX2 analytically ! ! D6 D(3,1,12,24) -7.852 calculate D2E/DX2 analytically ! ! D7 D(13,1,12,11) 20.6712 calculate D2E/DX2 analytically ! ! D8 D(13,1,12,24) -163.2865 calculate D2E/DX2 analytically ! ! D9 D(7,2,6,5) 96.581 calculate D2E/DX2 analytically ! ! D10 D(7,2,6,18) -85.2997 calculate D2E/DX2 analytically ! ! D11 D(14,2,6,5) -107.6464 calculate D2E/DX2 analytically ! ! D12 D(14,2,6,18) 70.4728 calculate D2E/DX2 analytically ! ! D13 D(6,2,7,8) 176.1057 calculate D2E/DX2 analytically ! ! D14 D(6,2,7,19) -7.852 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,8) 20.6712 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,19) -163.2865 calculate D2E/DX2 analytically ! ! D17 D(1,3,4,5) -0.3884 calculate D2E/DX2 analytically ! ! D18 D(1,3,4,16) -179.987 calculate D2E/DX2 analytically ! ! D19 D(15,3,4,5) -178.4656 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,16) 1.9358 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 11.4909 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,17) -168.9034 calculate D2E/DX2 analytically ! ! D23 D(16,4,5,6) -168.9034 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,17) 10.7023 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,2) -0.3884 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,18) -178.4656 calculate D2E/DX2 analytically ! ! D27 D(17,5,6,2) -179.987 calculate D2E/DX2 analytically ! ! D28 D(17,5,6,18) 1.9358 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,9) 10.0001 calculate D2E/DX2 analytically ! ! D30 D(2,7,8,20) -169.397 calculate D2E/DX2 analytically ! ! D31 D(19,7,8,9) -166.0839 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,20) 14.519 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,10) 7.903 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,21) -169.9265 calculate D2E/DX2 analytically ! ! D35 D(20,8,9,10) -172.6963 calculate D2E/DX2 analytically ! ! D36 D(20,8,9,21) 9.4743 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 17.4683 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,22) -164.6861 calculate D2E/DX2 analytically ! ! D39 D(21,9,10,11) -164.6861 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,22) 13.1595 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 7.903 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,23) -172.6963 calculate D2E/DX2 analytically ! ! D43 D(22,10,11,12) -169.9265 calculate D2E/DX2 analytically ! ! D44 D(22,10,11,23) 9.4743 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,1) 10.0001 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,24) -166.0839 calculate D2E/DX2 analytically ! ! D47 D(23,11,12,1) -169.397 calculate D2E/DX2 analytically ! ! D48 D(23,11,12,24) 14.519 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585268 0.980101 0.297498 2 6 0 -0.585268 -0.980101 0.297498 3 6 0 0.973207 1.200559 1.705636 4 6 0 0.499390 0.535945 2.763392 5 6 0 -0.499390 -0.535945 2.763392 6 6 0 -0.973207 -1.200559 1.705636 7 6 0 0.363915 -1.729341 -0.353382 8 6 0 0.691915 -1.587553 -1.714081 9 6 0 0.336583 -0.625441 -2.645105 10 6 0 -0.336583 0.625441 -2.645105 11 6 0 -0.691915 1.587553 -1.714081 12 6 0 -0.363915 1.729341 -0.353382 13 1 0 1.333782 0.495715 -0.319099 14 1 0 -1.333782 -0.495715 -0.319099 15 1 0 1.737118 1.957844 1.872901 16 1 0 0.883078 0.813419 3.740828 17 1 0 -0.883078 -0.813419 3.740828 18 1 0 -1.737118 -1.957844 1.872901 19 1 0 0.948463 -2.439272 0.227230 20 1 0 1.329356 -2.373265 -2.112319 21 1 0 0.622993 -0.911653 -3.655771 22 1 0 -0.622993 0.911653 -3.655771 23 1 0 -1.329356 2.373265 -2.112319 24 1 0 -0.948463 2.439272 0.227230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283101 0.000000 3 C 1.477143 3.027701 0.000000 4 C 2.507047 3.091200 1.336062 0.000000 5 C 3.091200 2.507047 2.510545 1.465098 0.000000 6 C 3.027701 1.477143 3.090937 2.510545 1.336062 7 C 2.795303 1.373301 3.632507 3.855406 3.447285 8 C 3.263537 2.458993 4.421217 4.959242 4.751090 9 C 3.361328 3.103950 4.761147 5.534182 5.473455 10 C 3.103950 3.361328 4.579876 5.473455 5.534182 11 C 2.458993 3.263537 3.823201 4.751090 4.959242 12 C 1.373301 2.795303 2.511387 3.447285 3.855406 13 H 1.084018 2.498195 2.174022 3.193678 3.731835 14 H 2.498195 1.084018 3.507006 3.731835 3.193678 15 H 2.182804 4.062868 1.088586 2.084884 3.466111 16 H 3.460202 4.150817 2.073645 1.086089 2.165037 17 H 4.150817 3.460202 3.412317 2.165037 1.086089 18 H 4.062868 2.182804 4.165254 3.466111 2.084884 19 H 3.439325 2.118123 3.928697 3.935188 3.485836 20 H 4.195945 3.378448 5.241740 5.738023 5.522012 21 H 4.382749 4.134358 5.773108 6.581525 6.527370 22 H 4.134358 4.382749 5.601429 6.527370 6.581525 23 H 3.378448 4.195945 4.610187 5.522012 5.738023 24 H 2.118123 3.439325 2.722666 3.485836 3.935188 6 7 8 9 10 6 C 0.000000 7 C 2.511387 0.000000 8 C 3.823201 1.406837 0.000000 9 C 4.579876 2.543883 1.385181 0.000000 10 C 4.761147 3.359716 2.611887 1.420513 0.000000 11 C 4.421217 3.737387 3.463565 2.611887 1.385181 12 C 3.632507 3.534433 3.737387 3.359716 2.543883 13 H 3.507006 2.427486 2.588044 2.767978 2.866575 14 H 2.174022 2.098853 2.691010 2.866575 2.767978 15 H 4.165254 4.520769 5.150605 5.389549 5.146641 16 H 3.412317 4.847444 5.962990 6.568799 6.504080 17 H 2.073645 4.376810 5.730264 6.504080 6.568799 18 H 1.088586 3.069673 4.347845 5.146641 5.389549 19 H 2.722666 1.087570 2.135400 3.451766 4.392507 20 H 4.610187 2.107267 1.087322 2.079507 3.471520 21 H 5.601429 3.411965 2.057122 1.088758 2.074822 22 H 5.773108 4.342189 3.427122 2.074822 1.088758 23 H 5.241740 4.774139 4.464550 3.471520 2.079507 24 H 3.928697 4.408716 4.761811 4.392507 3.451766 11 12 13 14 15 11 C 0.000000 12 C 1.406837 0.000000 13 H 2.691010 2.098853 0.000000 14 H 2.588044 2.427486 2.845845 0.000000 15 H 4.347845 3.069673 2.665589 4.500582 0.000000 16 H 5.730264 4.376810 4.097204 4.807422 2.351222 17 H 5.962990 4.847444 4.807422 4.097204 4.246702 18 H 5.150605 4.520769 4.500582 2.665589 5.234781 19 H 4.761811 4.408716 3.010165 3.047053 4.760760 20 H 4.464550 4.774139 3.383298 3.719293 5.899725 21 H 3.427122 4.342189 3.690431 3.890418 6.327835 22 H 2.057122 3.411965 3.890418 3.690431 6.101709 23 H 1.087322 2.107267 3.719293 3.383298 5.045574 24 H 2.135400 1.087570 3.047053 3.010165 3.186275 16 17 18 19 20 16 H 0.000000 17 H 2.401231 0.000000 18 H 4.246702 2.351222 0.000000 19 H 4.788491 4.282909 3.186275 0.000000 20 H 6.679330 6.448823 5.045574 2.371271 0.000000 21 H 7.599552 7.549012 6.101709 4.185361 2.239979 22 H 7.549012 7.599552 6.327835 5.364314 4.121237 23 H 6.448823 6.679330 5.899725 5.815708 5.440432 24 H 4.282909 4.788491 4.760760 5.234359 5.815708 21 22 23 24 21 H 0.000000 22 H 2.208375 0.000000 23 H 4.121237 2.239979 0.000000 24 H 5.364314 4.185361 2.371271 0.000000 Stoichiometry C12H12 Framework group C2[X(C12H12)] Deg. of freedom 34 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704587 0.898162 0.295652 2 6 0 0.704587 -0.898162 0.295652 3 6 0 -0.771046 1.339388 1.703791 4 6 0 -0.320888 0.658528 2.761547 5 6 0 0.320888 -0.658528 2.761547 6 6 0 0.771046 -1.339388 1.703791 7 6 0 1.744684 -0.281307 -0.355228 8 6 0 1.730126 0.075730 -1.715927 9 6 0 0.704587 0.089560 -2.646951 10 6 0 -0.704587 -0.089560 -2.646951 11 6 0 -1.730126 -0.075730 -1.715927 12 6 0 -1.744684 0.281307 -0.355228 13 1 0 0.016264 1.422829 -0.320945 14 1 0 -0.016264 -1.422829 -0.320945 15 1 0 -1.203531 2.324273 1.871056 16 1 0 -0.442087 1.116260 3.738983 17 1 0 0.442087 -1.116260 3.738983 18 1 0 1.203531 -2.324273 1.871056 19 1 0 2.617163 0.009342 0.225384 20 1 0 2.692325 0.388536 -2.114165 21 1 0 1.074553 0.254100 -3.657617 22 1 0 -1.074553 -0.254100 -3.657617 23 1 0 -2.692325 -0.388536 -2.114165 24 1 0 -2.617163 -0.009342 0.225384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6172642 0.7898047 0.6247486 Standard basis: 6-311G(d,p) (5D, 7F) There are 144 symmetry adapted basis functions of A symmetry. There are 144 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 288 basis functions, 480 primitive gaussians, 300 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 636.2250097614 Hartrees. NAtoms= 24 NActive= 24 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 636.2076941131 Hartrees. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T NBF= 144 144 NBsUse= 288 1.00D-06 NBFU= 144 144 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -464.316061529 A.U. after 1 cycles Convg = 0.1010D-08 -V/T = 2.0043 Range of M.O.s used for correlation: 1 288 NBasis= 288 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 288 NOA= 42 NOB= 42 NVA= 246 NVB= 246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 39 vectors produced by pass 0 Test12= 2.65D-14 2.56D-09 XBig12= 1.02D+02 5.29D+00. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 2.65D-14 2.56D-09 XBig12= 1.35D+01 7.10D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 2.65D-14 2.56D-09 XBig12= 1.48D+00 2.11D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 2.65D-14 2.56D-09 XBig12= 4.13D-02 1.98D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 2.65D-14 2.56D-09 XBig12= 7.79D-04 4.54D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 5 Test12= 2.65D-14 2.56D-09 XBig12= 1.04D-05 4.66D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 6 Test12= 2.65D-14 2.56D-09 XBig12= 9.63D-08 3.81D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 25 vectors produced by pass 7 Test12= 2.65D-14 2.56D-09 XBig12= 7.71D-10 3.32D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 8 Test12= 2.65D-14 2.56D-09 XBig12= 5.50D-12 2.02D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 2.65D-14 2.56D-09 XBig12= 4.17D-14 2.09D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 305 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 136.38 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.30259 -10.30259 -10.29361 -10.29360 -10.29106 Alpha occ. eigenvalues -- -10.29073 -10.28925 -10.28880 -10.28615 -10.28615 Alpha occ. eigenvalues -- -10.28428 -10.28428 -0.94826 -0.91445 -0.90551 Alpha occ. eigenvalues -- -0.85936 -0.85691 -0.78547 -0.77150 -0.70152 Alpha occ. eigenvalues -- -0.69677 -0.64181 -0.60580 -0.60028 -0.59259 Alpha occ. eigenvalues -- -0.57967 -0.53899 -0.53532 -0.52573 -0.51646 Alpha occ. eigenvalues -- -0.47794 -0.47272 -0.45287 -0.44089 -0.42977 Alpha occ. eigenvalues -- -0.42445 -0.41086 -0.40698 -0.39848 -0.31171 Alpha occ. eigenvalues -- -0.29457 -0.28558 Alpha virt. eigenvalues -- 0.01588 0.03459 0.03474 0.11683 0.12714 Alpha virt. eigenvalues -- 0.14004 0.14351 0.15700 0.16507 0.16929 Alpha virt. eigenvalues -- 0.17744 0.18950 0.19272 0.20971 0.21465 Alpha virt. eigenvalues -- 0.22194 0.22479 0.23742 0.30382 0.31922 Alpha virt. eigenvalues -- 0.33138 0.35100 0.36152 0.38275 0.38729 Alpha virt. eigenvalues -- 0.39560 0.41652 0.41803 0.42380 0.43412 Alpha virt. eigenvalues -- 0.45056 0.46736 0.46976 0.47914 0.48393 Alpha virt. eigenvalues -- 0.49507 0.49686 0.50287 0.50928 0.52967 Alpha virt. eigenvalues -- 0.53032 0.53188 0.53518 0.55968 0.56559 Alpha virt. eigenvalues -- 0.58595 0.59109 0.60231 0.60575 0.62005 Alpha virt. eigenvalues -- 0.62762 0.65151 0.65765 0.66667 0.67095 Alpha virt. eigenvalues -- 0.68340 0.68351 0.69112 0.69624 0.70102 Alpha virt. eigenvalues -- 0.70898 0.72701 0.72728 0.73742 0.74042 Alpha virt. eigenvalues -- 0.74528 0.76095 0.76767 0.79472 0.80446 Alpha virt. eigenvalues -- 0.81636 0.82790 0.83042 0.84457 0.85441 Alpha virt. eigenvalues -- 0.86216 0.91298 0.91303 0.91907 0.95223 Alpha virt. eigenvalues -- 0.97563 1.00814 1.01687 1.02167 1.04565 Alpha virt. eigenvalues -- 1.06755 1.08806 1.09011 1.13296 1.16694 Alpha virt. eigenvalues -- 1.17873 1.18645 1.20909 1.21391 1.23251 Alpha virt. eigenvalues -- 1.24787 1.26349 1.33395 1.34250 1.35688 Alpha virt. eigenvalues -- 1.39459 1.41427 1.43108 1.46151 1.47342 Alpha virt. eigenvalues -- 1.48191 1.49425 1.53613 1.55653 1.57281 Alpha virt. eigenvalues -- 1.57695 1.58174 1.60076 1.60484 1.60776 Alpha virt. eigenvalues -- 1.63329 1.65784 1.65972 1.68021 1.69893 Alpha virt. eigenvalues -- 1.73006 1.73187 1.74579 1.77334 1.77752 Alpha virt. eigenvalues -- 1.80008 1.81330 1.82099 1.82902 1.84148 Alpha virt. eigenvalues -- 1.85114 1.86238 1.86751 1.88738 1.89751 Alpha virt. eigenvalues -- 1.90454 1.91418 1.92059 1.93561 1.94513 Alpha virt. eigenvalues -- 1.95369 1.97265 2.02053 2.02106 2.03924 Alpha virt. eigenvalues -- 2.04305 2.05698 2.07109 2.10322 2.12606 Alpha virt. eigenvalues -- 2.12686 2.13475 2.15186 2.18340 2.18525 Alpha virt. eigenvalues -- 2.22413 2.23713 2.26801 2.27746 2.31738 Alpha virt. eigenvalues -- 2.33176 2.33316 2.34315 2.37120 2.38737 Alpha virt. eigenvalues -- 2.41274 2.43279 2.45635 2.48574 2.48667 Alpha virt. eigenvalues -- 2.51361 2.53985 2.56762 2.60305 2.62707 Alpha virt. eigenvalues -- 2.65155 2.65485 2.67809 2.69003 2.70432 Alpha virt. eigenvalues -- 2.71263 2.72100 2.72248 2.74247 2.75198 Alpha virt. eigenvalues -- 2.75831 2.77268 2.79933 2.81472 2.83083 Alpha virt. eigenvalues -- 2.85970 2.86070 2.86226 2.88628 2.90875 Alpha virt. eigenvalues -- 2.91898 2.93575 2.95698 2.97336 2.97991 Alpha virt. eigenvalues -- 2.99803 3.05207 3.06369 3.09213 3.10529 Alpha virt. eigenvalues -- 3.14839 3.16219 3.20167 3.21864 3.32645 Alpha virt. eigenvalues -- 3.33355 3.38341 3.42443 3.42841 3.49499 Alpha virt. eigenvalues -- 3.53034 3.55971 3.60438 3.60910 3.63535 Alpha virt. eigenvalues -- 3.64070 3.70410 3.95092 4.00638 4.03512 Alpha virt. eigenvalues -- 4.04955 4.07756 4.09348 4.11488 4.16274 Alpha virt. eigenvalues -- 4.19332 4.50864 4.59459 4.79405 23.66691 Alpha virt. eigenvalues -- 23.81834 23.88931 23.94383 24.00341 24.10457 Alpha virt. eigenvalues -- 24.20374 24.24859 24.27735 24.37972 24.41379 Alpha virt. eigenvalues -- 24.43470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179659 0.081118 0.365862 -0.079459 -0.009551 -0.012322 2 C 0.081118 5.179659 -0.012322 -0.009551 -0.079459 0.365862 3 C 0.365862 -0.012322 4.898632 0.634942 -0.066084 -0.012085 4 C -0.079459 -0.009551 0.634942 4.883476 0.393939 -0.066084 5 C -0.009551 -0.079459 -0.066084 0.393939 4.883476 0.634942 6 C -0.012322 0.365862 -0.012085 -0.066084 0.634942 4.898632 7 C -0.036163 0.502538 0.000535 0.001530 0.000631 -0.071612 8 C -0.015076 -0.083376 0.000861 -0.000132 0.000028 0.004855 9 C 0.002044 -0.008308 0.000073 -0.000020 -0.000001 -0.000433 10 C -0.008308 0.002044 -0.000433 -0.000001 -0.000020 0.000073 11 C -0.083376 -0.015076 0.004855 0.000028 -0.000132 0.000861 12 C 0.502538 -0.036163 -0.071612 0.000631 0.001530 0.000535 13 H 0.421881 -0.028544 -0.028017 0.001357 0.001006 0.001207 14 H -0.028544 0.421881 0.001207 0.001006 0.001357 -0.028017 15 H -0.046863 0.001569 0.415921 -0.031920 0.006785 -0.000601 16 H 0.007163 0.000123 -0.035319 0.416426 -0.042141 0.005941 17 H 0.000123 0.007163 0.005941 -0.042141 0.416426 -0.035319 18 H 0.001569 -0.046863 -0.000601 0.006785 -0.031920 0.415921 19 H 0.001396 -0.048053 -0.000686 0.000324 0.001293 -0.002301 20 H 0.000035 0.006934 -0.000012 0.000005 -0.000006 -0.000363 21 H -0.000097 -0.000231 0.000002 0.000000 0.000000 0.000017 22 H -0.000231 -0.000097 0.000017 0.000000 0.000000 0.000002 23 H 0.006934 0.000035 -0.000363 -0.000006 0.000005 -0.000012 24 H -0.048053 0.001396 -0.002301 0.001293 0.000324 -0.000686 7 8 9 10 11 12 1 C -0.036163 -0.015076 0.002044 -0.008308 -0.083376 0.502538 2 C 0.502538 -0.083376 -0.008308 0.002044 -0.015076 -0.036163 3 C 0.000535 0.000861 0.000073 -0.000433 0.004855 -0.071612 4 C 0.001530 -0.000132 -0.000020 -0.000001 0.000028 0.000631 5 C 0.000631 0.000028 -0.000001 -0.000020 -0.000132 0.001530 6 C -0.071612 0.004855 -0.000433 0.000073 0.000861 0.000535 7 C 4.943050 0.502408 -0.075300 -0.007600 0.004036 -0.009208 8 C 0.502408 4.881352 0.554990 -0.071908 -0.002957 0.004036 9 C -0.075300 0.554990 4.894791 0.491437 -0.071908 -0.007600 10 C -0.007600 -0.071908 0.491437 4.894791 0.554990 -0.075300 11 C 0.004036 -0.002957 -0.071908 0.554990 4.881352 0.502408 12 C -0.009208 0.004036 -0.007600 -0.075300 0.502408 4.943050 13 H -0.013109 0.004397 0.005331 -0.000641 -0.009199 -0.038602 14 H -0.038602 -0.009199 -0.000641 0.005331 0.004397 -0.013109 15 H 0.000035 -0.000111 -0.000010 0.000076 -0.000083 -0.000790 16 H -0.000020 -0.000002 0.000000 0.000000 0.000016 -0.000266 17 H -0.000266 0.000016 0.000000 0.000000 -0.000002 -0.000020 18 H -0.000790 -0.000083 0.000076 -0.000010 -0.000111 0.000035 19 H 0.417998 -0.028741 0.006887 -0.000066 -0.000151 -0.000097 20 H -0.043509 0.412489 -0.030709 0.007158 -0.000221 -0.000044 21 H 0.007378 -0.037475 0.408877 -0.038045 0.006993 -0.000312 22 H -0.000312 0.006993 -0.038045 0.408877 -0.037475 0.007378 23 H -0.000044 -0.000221 0.007158 -0.030709 0.412489 -0.043509 24 H -0.000097 -0.000151 -0.000066 0.006887 -0.028741 0.417998 13 14 15 16 17 18 1 C 0.421881 -0.028544 -0.046863 0.007163 0.000123 0.001569 2 C -0.028544 0.421881 0.001569 0.000123 0.007163 -0.046863 3 C -0.028017 0.001207 0.415921 -0.035319 0.005941 -0.000601 4 C 0.001357 0.001006 -0.031920 0.416426 -0.042141 0.006785 5 C 0.001006 0.001357 0.006785 -0.042141 0.416426 -0.031920 6 C 0.001207 -0.028017 -0.000601 0.005941 -0.035319 0.415921 7 C -0.013109 -0.038602 0.000035 -0.000020 -0.000266 -0.000790 8 C 0.004397 -0.009199 -0.000111 -0.000002 0.000016 -0.000083 9 C 0.005331 -0.000641 -0.000010 0.000000 0.000000 0.000076 10 C -0.000641 0.005331 0.000076 0.000000 0.000000 -0.000010 11 C -0.009199 0.004397 -0.000083 0.000016 -0.000002 -0.000111 12 C -0.038602 -0.013109 -0.000790 -0.000266 -0.000020 0.000035 13 H 0.498645 0.001950 -0.000978 -0.000315 -0.000017 -0.000162 14 H 0.001950 0.498645 -0.000162 -0.000017 -0.000315 -0.000978 15 H -0.000978 -0.000162 0.537375 -0.010041 -0.000202 0.000048 16 H -0.000315 -0.000017 -0.010041 0.551609 -0.006294 -0.000202 17 H -0.000017 -0.000315 -0.000202 -0.006294 0.551609 -0.010041 18 H -0.000162 -0.000978 0.000048 -0.000202 -0.010041 0.537375 19 H 0.000173 0.005192 0.000024 -0.000002 -0.000101 0.001070 20 H -0.000232 0.000123 0.000000 0.000000 -0.000001 0.000024 21 H 0.000261 0.000065 -0.000001 0.000000 0.000000 -0.000001 22 H 0.000065 0.000261 -0.000001 0.000000 0.000000 -0.000001 23 H 0.000123 -0.000232 0.000024 -0.000001 0.000000 0.000000 24 H 0.005192 0.000173 0.001070 -0.000101 -0.000002 0.000024 19 20 21 22 23 24 1 C 0.001396 0.000035 -0.000097 -0.000231 0.006934 -0.048053 2 C -0.048053 0.006934 -0.000231 -0.000097 0.000035 0.001396 3 C -0.000686 -0.000012 0.000002 0.000017 -0.000363 -0.002301 4 C 0.000324 0.000005 0.000000 0.000000 -0.000006 0.001293 5 C 0.001293 -0.000006 0.000000 0.000000 0.000005 0.000324 6 C -0.002301 -0.000363 0.000017 0.000002 -0.000012 -0.000686 7 C 0.417998 -0.043509 0.007378 -0.000312 -0.000044 -0.000097 8 C -0.028741 0.412489 -0.037475 0.006993 -0.000221 -0.000151 9 C 0.006887 -0.030709 0.408877 -0.038045 0.007158 -0.000066 10 C -0.000066 0.007158 -0.038045 0.408877 -0.030709 0.006887 11 C -0.000151 -0.000221 0.006993 -0.037475 0.412489 -0.028741 12 C -0.000097 -0.000044 -0.000312 0.007378 -0.043509 0.417998 13 H 0.000173 -0.000232 0.000261 0.000065 0.000123 0.005192 14 H 0.005192 0.000123 0.000065 0.000261 -0.000232 0.000173 15 H 0.000024 0.000000 -0.000001 -0.000001 0.000024 0.001070 16 H -0.000002 0.000000 0.000000 0.000000 -0.000001 -0.000101 17 H -0.000101 -0.000001 0.000000 0.000000 0.000000 -0.000002 18 H 0.001070 0.000024 -0.000001 -0.000001 0.000000 0.000024 19 H 0.541932 -0.007648 -0.000290 0.000015 0.000000 0.000020 20 H -0.007648 0.556812 -0.012460 -0.000307 0.000014 0.000000 21 H -0.000290 -0.012460 0.563595 -0.012597 -0.000307 0.000015 22 H 0.000015 -0.000307 -0.012597 0.563595 -0.012460 -0.000290 23 H 0.000000 0.000014 -0.000307 -0.012460 0.556812 -0.007648 24 H 0.000020 0.000000 0.000015 -0.000290 -0.007648 0.541932 Mulliken atomic charges: 1 1 C -0.202279 2 C -0.202279 3 C -0.099012 4 C -0.112427 5 C -0.112427 6 C -0.099012 7 C -0.083509 8 C -0.122993 9 C -0.138625 10 C -0.138625 11 C -0.122993 12 C -0.083509 13 H 0.178226 14 H 0.178226 15 H 0.128836 16 H 0.113442 17 H 0.113442 18 H 0.128836 19 H 0.111812 20 H 0.111915 21 H 0.114614 22 H 0.114614 23 H 0.111915 24 H 0.111812 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024053 2 C -0.024053 3 C 0.029824 4 C 0.001014 5 C 0.001014 6 C 0.029824 7 C 0.028303 8 C -0.011077 9 C -0.024011 10 C -0.024011 11 C -0.011077 12 C 0.028303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.049680 2 C 0.049680 3 C 0.013880 4 C -0.000019 5 C -0.000019 6 C 0.013880 7 C -0.088360 8 C 0.012086 9 C -0.035539 10 C -0.035539 11 C 0.012086 12 C -0.088360 13 H 0.008129 14 H 0.008129 15 H -0.008301 16 H 0.005566 17 H 0.005566 18 H -0.008301 19 H 0.030820 20 H 0.008820 21 H 0.003239 22 H 0.003239 23 H 0.008820 24 H 0.030820 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057808 2 C 0.057808 3 C 0.005579 4 C 0.005547 5 C 0.005547 6 C 0.005579 7 C -0.057540 8 C 0.020906 9 C -0.032300 10 C -0.032300 11 C 0.020906 12 C -0.057540 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1943.6880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6893 Tot= 0.6893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6416 YY= -71.7077 ZZ= -66.0230 XY= 0.4437 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5175 YY= -2.5836 ZZ= 3.1011 XY= 0.4437 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.8505 XYY= 0.0000 XXY= 0.0000 XXZ= -7.2878 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.6922 XYZ= -9.3111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -669.9331 YYYY= -335.5333 ZZZZ= -1517.4384 XXXY= 95.9548 XXXZ= 0.0000 YYYX= 63.3742 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.7056 XXZZ= -395.4177 YYZZ= -340.8642 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.2424 N-N= 6.362076941131D+02 E-N=-2.349319682110D+03 KE= 4.623092361624D+02 Symmetry A KE= 2.336745265465D+02 Symmetry B KE= 2.286347096159D+02 Exact polarizability: 137.150 -12.577 95.326 0.000 0.000 176.675 Approx polarizability: 177.526 -15.513 121.626 0.000 0.000 193.082 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -418.0373 -12.9083 -2.2085 -0.0001 0.0005 0.0006 Low frequencies --- 13.4498 107.3061 109.9805 ****** 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 B A Frequencies -- -418.0372 107.2835 109.9132 Red. masses -- 7.2875 4.1165 3.4260 Frc consts -- 0.7503 0.0279 0.0244 IR Inten -- 0.0081 0.1569 0.0406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 0.37 -0.04 -0.09 -0.12 -0.03 0.02 -0.01 -0.05 2 6 0.33 -0.37 -0.04 -0.09 -0.12 0.03 -0.02 0.01 -0.05 3 6 -0.06 0.09 0.03 -0.04 -0.07 -0.04 0.17 0.09 -0.07 4 6 0.01 0.00 -0.05 0.22 0.11 -0.04 0.12 0.06 -0.07 5 6 -0.01 0.00 -0.05 0.22 0.11 0.04 -0.12 -0.06 -0.07 6 6 0.06 -0.09 0.03 -0.04 -0.07 0.04 -0.17 -0.09 -0.07 7 6 -0.01 -0.03 0.08 -0.10 -0.04 0.09 0.00 0.08 0.05 8 6 -0.02 -0.02 -0.07 -0.03 0.03 0.11 0.00 0.14 0.07 9 6 0.06 0.06 0.02 0.03 0.08 0.05 -0.01 0.07 0.07 10 6 -0.06 -0.06 0.02 0.03 0.08 -0.05 0.01 -0.07 0.07 11 6 0.02 0.02 -0.07 -0.03 0.03 -0.11 0.00 -0.14 0.07 12 6 0.01 0.03 0.08 -0.10 -0.04 -0.09 0.00 -0.08 0.05 13 1 -0.04 0.02 0.02 -0.03 -0.18 0.00 -0.05 -0.02 -0.14 14 1 0.04 -0.02 0.02 -0.03 -0.18 0.00 0.05 0.02 -0.14 15 1 0.05 0.11 0.21 -0.20 -0.13 -0.06 0.36 0.17 -0.10 16 1 0.09 0.00 -0.03 0.30 0.20 -0.07 0.27 0.12 -0.08 17 1 -0.09 0.00 -0.03 0.30 0.20 0.07 -0.27 -0.12 -0.08 18 1 -0.05 -0.11 0.21 -0.20 -0.13 0.06 -0.36 -0.17 -0.10 19 1 -0.09 0.22 0.08 -0.15 -0.02 0.16 -0.04 0.10 0.10 20 1 0.02 -0.13 -0.06 0.00 0.07 0.19 -0.02 0.23 0.08 21 1 -0.01 0.25 0.03 0.10 0.14 0.08 -0.03 0.12 0.07 22 1 0.01 -0.25 0.03 0.10 0.14 -0.08 0.03 -0.12 0.07 23 1 -0.02 0.13 -0.06 0.00 0.07 -0.19 0.02 -0.23 0.08 24 1 0.09 -0.22 0.08 -0.15 -0.02 -0.16 0.04 -0.10 0.10 4 5 6 B B A Frequencies -- 163.7417 241.4456 249.2733 Red. masses -- 3.4913 4.6628 3.6306 Frc consts -- 0.0552 0.1602 0.1329 IR Inten -- 0.5631 0.2476 0.2887 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.06 0.10 -0.04 -0.13 -0.13 -0.10 0.00 2 6 0.04 -0.07 0.06 0.10 -0.04 0.13 0.13 0.10 0.00 3 6 0.07 0.04 -0.11 0.15 -0.05 -0.13 0.00 -0.03 -0.03 4 6 -0.09 0.04 -0.04 -0.04 -0.10 -0.07 0.07 0.03 -0.02 5 6 -0.09 0.04 0.04 -0.04 -0.10 0.07 -0.07 -0.03 -0.02 6 6 0.07 0.04 0.11 0.15 -0.05 0.13 0.00 0.03 -0.03 7 6 0.04 -0.17 -0.03 -0.02 0.13 0.10 0.15 0.11 0.03 8 6 -0.02 -0.05 -0.01 -0.12 0.12 0.10 0.11 -0.12 -0.02 9 6 -0.05 0.19 0.02 -0.09 -0.08 0.05 0.03 -0.14 0.06 10 6 -0.05 0.19 -0.02 -0.09 -0.08 -0.05 -0.03 0.14 0.06 11 6 -0.02 -0.05 0.01 -0.12 0.12 -0.10 -0.11 0.12 -0.02 12 6 0.04 -0.17 0.03 -0.02 0.13 -0.10 -0.15 -0.11 0.03 13 1 -0.04 -0.04 -0.15 0.12 -0.08 -0.14 -0.22 -0.08 -0.08 14 1 -0.04 -0.04 0.15 0.12 -0.08 0.14 0.22 0.08 -0.08 15 1 0.21 0.12 -0.20 0.26 0.00 -0.14 0.10 0.02 -0.06 16 1 -0.09 0.10 -0.07 -0.11 -0.04 -0.11 0.20 0.11 -0.04 17 1 -0.09 0.10 0.07 -0.11 -0.04 0.11 -0.20 -0.11 -0.04 18 1 0.21 0.12 0.20 0.26 0.00 0.14 -0.10 -0.02 -0.06 19 1 0.12 -0.25 -0.10 -0.04 0.26 0.07 0.15 0.15 0.01 20 1 -0.02 -0.07 -0.01 -0.16 0.23 0.08 0.11 -0.28 -0.16 21 1 -0.06 0.38 0.05 -0.03 -0.14 0.06 0.00 -0.30 0.03 22 1 -0.06 0.38 -0.05 -0.03 -0.14 -0.06 0.00 0.30 0.03 23 1 -0.02 -0.07 0.01 -0.16 0.23 -0.08 -0.11 0.28 -0.16 24 1 0.12 -0.25 0.10 -0.04 0.26 -0.07 -0.15 -0.15 0.01 7 8 9 A B A Frequencies -- 260.5291 333.1758 334.6731 Red. masses -- 3.5433 2.5255 3.1943 Frc consts -- 0.1417 0.1652 0.2108 IR Inten -- 5.2055 6.2825 2.3154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 0.14 -0.10 0.04 -0.08 -0.07 0.07 2 6 0.02 0.02 -0.05 0.14 -0.10 -0.04 0.08 0.07 0.07 3 6 -0.06 0.00 -0.06 -0.10 -0.03 0.00 0.01 -0.02 0.09 4 6 -0.05 -0.02 -0.08 -0.02 0.09 0.02 0.11 0.05 0.11 5 6 0.05 0.02 -0.08 -0.02 0.09 -0.02 -0.11 -0.05 0.11 6 6 0.06 0.00 -0.06 -0.10 -0.03 0.00 -0.01 0.02 0.09 7 6 0.16 -0.16 -0.02 0.09 0.01 -0.02 0.08 -0.07 -0.09 8 6 0.09 0.03 0.06 -0.02 0.04 -0.03 -0.02 0.04 -0.08 9 6 -0.01 0.09 0.16 -0.06 -0.01 0.00 -0.02 0.10 -0.09 10 6 0.01 -0.09 0.16 -0.06 -0.01 0.00 0.02 -0.10 -0.09 11 6 -0.09 -0.03 0.06 -0.02 0.04 0.03 0.02 -0.04 -0.08 12 6 -0.16 0.16 -0.02 0.09 0.01 0.02 -0.08 0.07 -0.09 13 1 0.05 -0.14 -0.06 0.25 -0.18 0.11 0.02 -0.13 0.14 14 1 -0.05 0.14 -0.06 0.25 -0.18 -0.11 -0.02 0.13 0.14 15 1 -0.15 -0.05 -0.04 -0.44 -0.17 -0.09 0.18 0.05 0.06 16 1 -0.12 -0.07 -0.07 -0.18 0.01 0.04 0.32 0.17 0.08 17 1 0.12 0.07 -0.07 -0.18 0.01 -0.04 -0.32 -0.17 0.08 18 1 0.15 0.05 -0.04 -0.44 -0.17 0.09 -0.18 -0.05 0.06 19 1 0.25 -0.42 -0.03 0.06 0.14 -0.04 0.20 -0.18 -0.22 20 1 0.05 0.08 0.00 -0.07 0.14 -0.07 -0.04 0.10 -0.07 21 1 -0.08 0.19 0.14 -0.08 0.02 0.00 -0.02 0.21 -0.08 22 1 0.08 -0.19 0.14 -0.08 0.02 0.00 0.02 -0.21 -0.08 23 1 -0.05 -0.08 0.00 -0.07 0.14 0.07 0.04 -0.10 -0.07 24 1 -0.25 0.42 -0.03 0.06 0.14 0.04 -0.20 0.18 -0.22 10 11 12 B B A Frequencies -- 411.2512 479.7145 518.8238 Red. masses -- 3.2316 3.1045 3.9264 Frc consts -- 0.3220 0.4209 0.6227 IR Inten -- 5.0994 1.9356 0.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 -0.10 -0.02 0.03 0.05 0.00 0.01 -0.10 2 6 0.02 0.17 0.10 -0.02 0.03 -0.05 0.00 -0.01 -0.10 3 6 -0.07 -0.06 -0.01 -0.02 0.04 0.08 0.18 -0.13 -0.01 4 6 0.08 -0.04 -0.05 0.00 0.02 0.06 -0.08 -0.06 0.16 5 6 0.08 -0.04 0.05 0.00 0.02 -0.06 0.08 0.06 0.16 6 6 -0.07 -0.06 0.01 -0.02 0.04 -0.08 -0.18 0.13 -0.01 7 6 0.09 0.03 0.07 0.12 -0.13 0.03 0.00 0.03 -0.01 8 6 -0.03 -0.11 0.03 -0.05 0.10 0.12 0.09 -0.06 -0.08 9 6 -0.08 0.05 0.07 -0.06 -0.09 0.10 0.02 0.12 0.05 10 6 -0.08 0.05 -0.07 -0.06 -0.09 -0.10 -0.02 -0.12 0.05 11 6 -0.03 -0.11 -0.03 -0.05 0.10 -0.12 -0.09 0.06 -0.08 12 6 0.09 0.03 -0.07 0.12 -0.13 -0.03 0.00 -0.03 -0.01 13 1 0.03 0.25 -0.03 -0.08 0.18 0.08 -0.08 0.06 -0.16 14 1 0.03 0.25 0.03 -0.08 0.18 -0.08 0.08 -0.06 -0.16 15 1 -0.32 -0.20 0.13 0.17 0.13 0.05 0.18 -0.12 -0.05 16 1 -0.06 -0.07 -0.05 0.16 0.03 0.07 -0.30 0.01 0.10 17 1 -0.06 -0.07 0.05 0.16 0.03 -0.07 0.30 -0.01 0.10 18 1 -0.32 -0.20 -0.13 0.17 0.13 -0.05 -0.18 0.12 -0.05 19 1 0.21 -0.10 -0.04 0.19 -0.34 0.02 -0.11 0.21 0.07 20 1 -0.02 -0.29 -0.09 -0.13 0.28 0.07 0.10 -0.12 -0.10 21 1 -0.03 0.06 0.09 0.03 -0.07 0.14 -0.08 0.28 0.03 22 1 -0.03 0.06 -0.09 0.03 -0.07 -0.14 0.08 -0.28 0.03 23 1 -0.02 -0.29 0.09 -0.13 0.28 -0.07 -0.10 0.12 -0.10 24 1 0.21 -0.10 0.04 0.19 -0.34 -0.02 0.11 -0.21 0.07 13 14 15 B A A Frequencies -- 550.5144 592.7823 641.0361 Red. masses -- 2.8983 3.3969 3.9491 Frc consts -- 0.5175 0.7033 0.9561 IR Inten -- 5.1461 0.1008 0.7113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.08 0.06 -0.04 0.01 -0.03 -0.11 0.11 2 6 -0.03 0.06 0.08 -0.06 0.04 0.01 0.03 0.11 0.11 3 6 -0.03 -0.06 -0.09 -0.13 -0.08 -0.02 0.04 0.16 -0.01 4 6 0.03 -0.01 -0.09 0.12 0.06 -0.06 -0.11 -0.04 -0.08 5 6 0.03 -0.01 0.09 -0.12 -0.06 -0.06 0.11 0.04 -0.08 6 6 -0.03 -0.06 0.09 0.13 0.08 -0.02 -0.04 -0.16 -0.01 7 6 -0.01 -0.08 -0.09 -0.11 0.03 0.01 0.03 0.07 0.08 8 6 0.01 0.15 -0.05 0.03 -0.13 -0.03 -0.08 -0.12 -0.01 9 6 0.06 -0.04 -0.09 -0.01 0.14 0.08 -0.01 0.14 -0.07 10 6 0.06 -0.04 0.09 0.01 -0.14 0.08 0.01 -0.14 -0.07 11 6 0.01 0.15 0.05 -0.03 0.13 -0.03 0.08 0.12 -0.01 12 6 -0.01 -0.08 0.09 0.11 -0.03 0.01 -0.03 -0.07 0.08 13 1 -0.17 0.16 -0.17 0.04 0.11 0.11 -0.05 -0.25 -0.02 14 1 -0.17 0.16 0.17 -0.04 -0.11 0.11 0.05 0.25 -0.02 15 1 -0.23 -0.16 -0.03 -0.14 -0.08 -0.07 0.06 0.17 -0.05 16 1 -0.13 0.01 -0.12 0.31 0.13 -0.07 -0.21 -0.19 -0.02 17 1 -0.13 0.01 0.12 -0.31 -0.13 -0.07 0.21 0.19 -0.02 18 1 -0.23 -0.16 0.03 0.14 0.08 -0.07 -0.06 -0.17 -0.05 19 1 0.11 -0.29 -0.17 -0.18 0.12 0.06 0.15 0.01 -0.08 20 1 0.02 0.23 0.02 0.07 -0.23 0.00 -0.04 -0.26 -0.02 21 1 -0.01 -0.14 -0.13 -0.08 0.30 0.08 0.03 0.28 -0.03 22 1 -0.01 -0.14 0.13 0.08 -0.30 0.08 -0.03 -0.28 -0.03 23 1 0.02 0.23 -0.02 -0.07 0.23 0.00 0.04 0.26 -0.02 24 1 0.11 -0.29 0.17 0.18 -0.12 0.06 -0.15 -0.01 -0.08 16 17 18 B B A Frequencies -- 704.3543 712.3780 732.6438 Red. masses -- 1.5207 1.2710 5.6763 Frc consts -- 0.4445 0.3800 1.7951 IR Inten -- 44.6428 70.2122 0.0228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.01 -0.03 0.01 0.07 0.00 0.04 2 6 -0.02 0.02 0.01 0.01 -0.03 -0.01 -0.07 0.00 0.04 3 6 0.10 0.07 0.03 0.04 0.00 0.01 -0.05 0.25 0.11 4 6 0.02 0.01 0.04 -0.01 0.03 0.04 -0.06 0.04 0.02 5 6 0.02 0.01 -0.04 -0.01 0.03 -0.04 0.06 -0.04 0.02 6 6 0.10 0.07 -0.03 0.04 0.00 -0.01 0.05 -0.25 0.11 7 6 -0.03 -0.04 -0.01 -0.02 0.02 0.01 -0.06 0.07 -0.12 8 6 -0.01 -0.02 0.03 -0.02 0.04 0.02 0.27 0.07 -0.14 9 6 0.01 -0.02 0.02 0.00 0.05 0.01 0.02 0.01 0.07 10 6 0.01 -0.02 -0.02 0.00 0.05 -0.01 -0.02 -0.01 0.07 11 6 -0.01 -0.02 -0.03 -0.02 0.04 -0.02 -0.27 -0.07 -0.14 12 6 -0.03 -0.04 0.01 -0.02 0.02 -0.01 0.06 -0.07 -0.12 13 1 -0.02 -0.10 -0.11 -0.04 0.02 -0.01 0.04 0.12 0.10 14 1 -0.02 -0.10 0.11 -0.04 0.02 0.01 -0.04 -0.12 0.10 15 1 -0.36 -0.15 0.11 -0.08 -0.05 -0.04 0.00 0.27 0.10 16 1 -0.40 -0.24 0.10 -0.12 -0.05 0.06 -0.03 -0.12 0.11 17 1 -0.40 -0.24 -0.10 -0.12 -0.05 -0.06 0.03 0.12 0.11 18 1 -0.36 -0.15 -0.11 -0.08 -0.05 0.04 0.00 -0.27 0.10 19 1 -0.07 0.00 0.02 0.10 -0.25 -0.03 -0.09 -0.02 -0.02 20 1 -0.04 0.14 0.09 0.09 -0.41 -0.07 0.28 0.01 -0.15 21 1 0.01 0.16 0.05 0.08 -0.44 -0.04 -0.17 -0.10 -0.02 22 1 0.01 0.16 -0.05 0.08 -0.44 0.04 0.17 0.10 -0.02 23 1 -0.04 0.14 -0.09 0.09 -0.41 0.07 -0.28 -0.01 -0.15 24 1 -0.07 0.00 -0.02 0.10 -0.25 0.03 0.09 0.02 -0.02 19 20 21 A A B Frequencies -- 796.5009 821.2847 841.2541 Red. masses -- 1.5261 1.2967 2.5932 Frc consts -- 0.5704 0.5153 1.0813 IR Inten -- 3.2748 0.2341 17.2039 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.02 -0.02 0.05 0.00 -0.06 2 6 -0.01 0.00 -0.01 0.01 -0.02 -0.02 0.05 0.00 0.06 3 6 0.05 0.05 0.02 0.02 -0.01 0.00 0.02 -0.12 0.02 4 6 0.10 0.05 0.01 0.04 0.01 0.01 -0.03 0.08 0.16 5 6 -0.10 -0.05 0.01 -0.04 -0.01 0.01 -0.03 0.08 -0.16 6 6 -0.05 -0.05 0.02 -0.02 0.01 0.00 0.02 -0.12 -0.02 7 6 0.05 -0.01 0.03 -0.04 0.05 0.01 -0.04 0.06 0.03 8 6 0.03 -0.02 0.00 -0.02 0.07 0.00 -0.05 -0.04 0.01 9 6 0.02 0.01 -0.05 0.00 0.03 0.01 0.05 -0.03 -0.07 10 6 -0.02 -0.01 -0.05 0.00 -0.03 0.01 0.05 -0.03 0.07 11 6 -0.03 0.02 0.00 0.02 -0.07 0.00 -0.05 -0.04 -0.01 12 6 -0.05 0.01 0.03 0.04 -0.05 0.01 -0.04 0.06 -0.03 13 1 -0.09 0.03 -0.11 0.14 -0.18 -0.01 -0.17 0.33 -0.05 14 1 0.09 -0.03 -0.11 -0.14 0.18 -0.01 -0.17 0.33 0.05 15 1 -0.53 -0.22 0.08 -0.15 -0.10 0.04 0.09 -0.05 -0.16 16 1 -0.22 -0.13 0.06 -0.08 -0.02 0.02 0.04 0.06 0.18 17 1 0.22 0.13 0.06 0.08 0.02 0.02 0.04 0.06 -0.18 18 1 0.53 0.22 0.08 0.15 0.10 0.04 0.09 -0.05 0.16 19 1 -0.01 0.12 0.06 0.13 -0.32 -0.05 0.14 -0.19 -0.12 20 1 0.00 0.13 0.04 0.11 -0.46 -0.12 -0.06 0.12 0.12 21 1 0.03 0.08 -0.03 0.02 -0.19 -0.02 -0.02 0.33 -0.03 22 1 -0.03 -0.08 -0.03 -0.02 0.19 -0.02 -0.02 0.33 0.03 23 1 0.00 -0.13 0.04 -0.11 0.46 -0.12 -0.06 0.12 -0.12 24 1 0.01 -0.12 0.06 -0.13 0.32 -0.05 0.14 -0.19 0.12 22 23 24 A B A Frequencies -- 852.6062 886.5882 913.9025 Red. masses -- 3.2326 3.3687 1.9117 Frc consts -- 1.3845 1.5601 0.9407 IR Inten -- 0.3733 2.1172 0.0155 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.04 0.03 -0.06 0.04 0.02 -0.07 2 6 -0.03 0.00 0.02 0.04 0.03 0.06 -0.04 -0.02 -0.07 3 6 -0.04 -0.05 -0.01 -0.04 0.06 0.05 -0.07 0.05 0.00 4 6 -0.01 -0.03 -0.02 0.01 -0.03 0.01 -0.05 0.07 0.07 5 6 0.01 0.03 -0.02 0.01 -0.03 -0.01 0.05 -0.07 0.07 6 6 0.04 0.05 -0.01 -0.04 0.06 -0.05 0.07 -0.05 0.00 7 6 0.02 -0.02 0.13 0.05 -0.09 0.04 0.06 0.00 0.02 8 6 0.15 0.04 0.03 -0.17 -0.02 0.06 -0.03 0.00 0.05 9 6 0.14 0.02 -0.17 0.08 0.06 -0.19 -0.02 0.07 -0.05 10 6 -0.14 -0.02 -0.17 0.08 0.06 0.19 0.02 -0.07 -0.05 11 6 -0.15 -0.04 0.03 -0.17 -0.02 -0.06 0.03 0.00 0.05 12 6 -0.02 0.02 0.13 0.05 -0.09 -0.04 -0.06 0.00 0.02 13 1 0.16 -0.16 0.05 0.23 -0.15 0.01 -0.32 0.39 -0.21 14 1 -0.16 0.16 0.05 0.23 -0.15 -0.01 0.32 -0.39 -0.21 15 1 0.17 0.04 -0.03 0.03 0.08 0.15 0.03 0.11 -0.11 16 1 0.13 0.06 -0.05 0.12 -0.07 0.05 0.09 0.18 0.04 17 1 -0.13 -0.06 -0.05 0.12 -0.07 -0.05 -0.09 -0.18 0.04 18 1 -0.17 -0.04 -0.03 0.03 0.08 -0.15 -0.03 -0.11 -0.11 19 1 -0.06 -0.13 0.32 -0.02 0.29 -0.05 0.06 -0.04 0.04 20 1 0.25 -0.03 0.18 -0.11 -0.02 0.22 0.02 -0.20 -0.01 21 1 0.19 0.11 -0.15 0.12 -0.23 -0.22 0.10 -0.19 -0.05 22 1 -0.19 -0.11 -0.15 0.12 -0.23 0.22 -0.10 0.19 -0.05 23 1 -0.25 0.03 0.18 -0.11 -0.02 -0.22 -0.02 0.20 -0.01 24 1 0.06 0.13 0.32 -0.02 0.29 0.05 -0.06 0.04 0.04 25 26 27 A B A Frequencies -- 940.6994 946.0771 966.5662 Red. masses -- 1.8945 1.8349 1.4583 Frc consts -- 0.9878 0.9676 0.8027 IR Inten -- 0.0156 19.8248 4.5757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.02 -0.05 0.05 0.00 -0.04 0.01 2 6 0.01 0.00 -0.07 0.02 -0.05 -0.05 0.00 0.04 0.01 3 6 -0.04 0.04 -0.04 -0.02 0.08 0.01 -0.01 0.02 -0.02 4 6 -0.04 0.11 0.09 0.01 -0.04 -0.09 -0.02 0.04 0.01 5 6 0.04 -0.11 0.09 0.01 -0.04 0.09 0.02 -0.04 0.01 6 6 0.04 -0.04 -0.04 -0.02 0.08 -0.01 0.01 -0.02 -0.02 7 6 -0.03 0.05 0.02 -0.02 0.08 0.03 0.02 -0.10 -0.01 8 6 -0.01 -0.04 -0.01 -0.05 0.00 0.02 -0.03 0.07 -0.01 9 6 0.01 -0.06 0.01 0.03 -0.04 -0.05 0.01 -0.01 0.01 10 6 -0.01 0.06 0.01 0.03 -0.04 0.05 -0.01 0.01 0.01 11 6 0.01 0.04 -0.01 -0.05 0.00 -0.02 0.03 -0.07 -0.01 12 6 0.03 -0.05 0.02 -0.02 0.08 -0.03 -0.02 0.10 -0.01 13 1 0.25 -0.37 -0.06 0.08 -0.07 0.10 0.13 -0.18 0.06 14 1 -0.25 0.37 -0.06 0.08 -0.07 -0.10 -0.13 0.18 0.06 15 1 -0.08 0.06 -0.21 -0.06 0.05 0.05 -0.05 0.02 -0.15 16 1 -0.03 0.24 0.04 0.02 -0.03 -0.09 -0.05 0.06 0.00 17 1 0.03 -0.24 0.04 0.02 -0.03 0.09 0.05 -0.06 0.00 18 1 0.08 -0.06 -0.21 -0.06 0.05 -0.05 0.05 -0.02 -0.15 19 1 0.04 -0.15 0.01 0.25 -0.46 -0.12 -0.25 0.47 0.12 20 1 -0.08 0.21 0.04 -0.01 -0.12 0.03 0.05 -0.29 -0.11 21 1 -0.03 0.26 0.05 -0.02 0.34 0.00 0.00 -0.04 0.00 22 1 0.03 -0.26 0.05 -0.02 0.34 0.00 0.00 0.04 0.00 23 1 0.08 -0.21 0.04 -0.01 -0.12 -0.03 -0.05 0.29 -0.11 24 1 -0.04 0.15 0.01 0.25 -0.46 0.12 0.25 -0.47 0.12 28 29 30 B B A Frequencies -- 995.9780 1008.2376 1019.9435 Red. masses -- 1.4351 1.3011 1.2859 Frc consts -- 0.8388 0.7793 0.7882 IR Inten -- 0.0530 6.0064 1.1941 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.04 -0.01 -0.01 0.05 0.01 -0.01 0.01 2 6 0.02 -0.03 -0.04 -0.01 -0.01 -0.05 -0.01 0.01 0.01 3 6 -0.02 0.01 -0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 4 6 0.03 0.00 -0.04 0.06 0.03 -0.03 0.01 0.00 -0.01 5 6 0.03 0.00 0.04 0.06 0.03 0.03 -0.01 0.00 -0.01 6 6 -0.02 0.01 0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 7 6 -0.01 0.04 0.00 0.03 -0.02 0.02 0.00 0.00 0.00 8 6 0.00 -0.09 0.00 -0.02 0.03 0.01 -0.01 0.05 0.00 9 6 0.00 0.06 0.01 0.01 -0.02 -0.03 0.02 -0.09 0.00 10 6 0.00 0.06 -0.01 0.01 -0.02 0.03 -0.02 0.09 0.00 11 6 0.00 -0.09 0.00 -0.02 0.03 -0.01 0.01 -0.05 0.00 12 6 -0.01 0.04 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 13 1 -0.12 0.18 0.05 -0.11 0.17 0.07 -0.18 0.22 -0.03 14 1 -0.12 0.18 -0.05 -0.11 0.17 -0.07 0.18 -0.22 -0.03 15 1 0.08 0.05 -0.03 0.28 0.12 -0.06 0.03 0.02 -0.02 16 1 -0.19 -0.07 -0.03 -0.46 -0.16 0.00 -0.06 -0.05 0.01 17 1 -0.19 -0.07 0.03 -0.46 -0.16 0.00 0.06 0.05 0.01 18 1 0.08 0.05 0.03 0.28 0.12 0.06 -0.03 -0.02 -0.02 19 1 0.07 -0.11 -0.05 -0.08 0.15 0.09 0.05 -0.08 -0.04 20 1 -0.12 0.44 0.13 0.03 -0.20 -0.05 0.06 -0.26 -0.07 21 1 0.09 -0.35 -0.03 -0.04 0.15 -0.02 -0.08 0.55 0.06 22 1 0.09 -0.35 0.03 -0.04 0.15 0.02 0.08 -0.55 0.06 23 1 -0.12 0.44 -0.13 0.03 -0.20 0.05 -0.06 0.26 -0.07 24 1 0.07 -0.11 0.05 -0.08 0.15 -0.09 -0.05 0.08 -0.04 31 32 33 B A B Frequencies -- 1030.1188 1030.5412 1047.0506 Red. masses -- 2.5679 1.2882 1.4257 Frc consts -- 1.6055 0.8061 0.9209 IR Inten -- 4.3766 0.0001 14.1848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.05 0.01 0.00 0.00 0.01 -0.02 0.08 2 6 -0.12 0.03 -0.05 -0.01 0.00 0.00 0.01 -0.02 -0.08 3 6 0.09 -0.05 -0.04 0.06 0.02 0.01 0.06 0.01 -0.02 4 6 -0.03 0.02 0.01 -0.08 -0.05 0.00 -0.04 -0.02 -0.03 5 6 -0.03 0.02 -0.01 0.08 0.05 0.00 -0.04 -0.02 0.03 6 6 0.09 -0.05 0.04 -0.06 -0.02 0.01 0.06 0.01 0.02 7 6 0.09 0.01 0.12 0.00 0.00 0.00 0.03 -0.01 0.00 8 6 0.04 -0.01 -0.03 0.00 0.01 0.00 -0.04 -0.01 0.02 9 6 -0.05 0.02 -0.11 0.00 -0.01 0.00 0.02 0.00 -0.02 10 6 -0.05 0.02 0.11 0.00 0.01 0.00 0.02 0.00 0.02 11 6 0.04 -0.01 0.03 0.00 -0.01 0.00 -0.04 -0.01 -0.02 12 6 0.09 0.01 -0.12 0.00 0.00 0.00 0.03 -0.01 0.00 13 1 0.19 -0.20 0.24 -0.01 -0.01 -0.03 -0.28 0.39 0.07 14 1 0.19 -0.20 -0.24 0.01 0.01 -0.03 -0.28 0.39 -0.07 15 1 -0.07 -0.11 -0.06 -0.34 -0.17 0.09 -0.30 -0.15 -0.04 16 1 -0.08 0.11 -0.04 0.53 0.21 -0.05 0.18 0.17 -0.10 17 1 -0.08 0.11 0.04 -0.53 -0.21 -0.05 0.18 0.17 0.10 18 1 -0.07 -0.11 0.06 0.34 0.17 0.09 -0.30 -0.15 0.04 19 1 0.05 -0.19 0.29 0.00 0.01 0.00 -0.09 0.21 0.07 20 1 -0.04 0.18 -0.08 0.01 -0.04 -0.02 -0.03 -0.09 -0.01 21 1 -0.24 -0.04 -0.19 -0.02 0.07 0.01 0.05 0.04 0.00 22 1 -0.24 -0.04 0.19 0.02 -0.07 0.01 0.05 0.04 0.00 23 1 -0.04 0.18 0.08 -0.01 0.04 -0.02 -0.03 -0.09 0.01 24 1 0.05 -0.19 -0.29 0.00 -0.01 0.00 -0.09 0.21 -0.07 34 35 36 A B A Frequencies -- 1067.9638 1073.0077 1168.3747 Red. masses -- 1.9840 1.9858 1.5861 Frc consts -- 1.3332 1.3471 1.2757 IR Inten -- 0.6138 1.4467 0.0912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.12 0.05 -0.08 -0.07 -0.03 -0.03 -0.05 2 6 0.08 0.00 0.12 0.05 -0.08 0.07 0.03 0.03 -0.05 3 6 0.06 -0.02 -0.09 -0.04 0.08 0.04 -0.01 0.01 0.02 4 6 -0.04 0.07 0.00 0.02 -0.03 0.01 0.01 -0.01 0.01 5 6 0.04 -0.07 0.00 0.02 -0.03 -0.01 -0.01 0.01 0.01 6 6 -0.06 0.02 -0.09 -0.04 0.08 -0.04 0.01 -0.01 0.02 7 6 -0.06 -0.02 -0.02 0.01 0.00 0.09 -0.05 -0.01 -0.08 8 6 0.03 0.01 0.01 0.07 0.02 -0.04 0.00 -0.01 0.08 9 6 0.03 0.01 0.00 -0.05 0.00 -0.05 0.07 0.01 0.01 10 6 -0.03 -0.01 0.00 -0.05 0.00 0.05 -0.07 -0.01 0.01 11 6 -0.03 -0.01 0.01 0.07 0.02 0.04 0.00 0.01 0.08 12 6 0.06 0.02 -0.02 0.01 0.00 -0.09 0.05 0.01 -0.08 13 1 -0.15 0.25 0.23 -0.31 0.19 -0.29 -0.07 -0.15 -0.19 14 1 0.15 -0.25 0.23 -0.31 0.19 0.29 0.07 0.15 -0.19 15 1 -0.16 -0.07 -0.34 -0.06 0.07 0.07 0.03 0.02 0.10 16 1 -0.15 0.23 -0.09 0.13 -0.16 0.09 0.03 -0.07 0.04 17 1 0.15 -0.23 -0.09 0.13 -0.16 -0.09 -0.03 0.07 0.04 18 1 0.16 0.07 -0.34 -0.06 0.07 -0.07 -0.03 -0.02 0.10 19 1 0.04 -0.12 -0.12 -0.09 -0.07 0.29 0.03 0.16 -0.30 20 1 0.09 0.04 0.17 0.05 0.04 -0.07 0.18 -0.11 0.42 21 1 0.04 -0.10 -0.01 -0.24 -0.02 -0.12 0.21 0.03 0.06 22 1 -0.04 0.10 -0.01 -0.24 -0.02 0.12 -0.21 -0.03 0.06 23 1 -0.09 -0.04 0.17 0.05 0.04 0.07 -0.18 0.11 0.42 24 1 -0.04 0.12 -0.12 -0.09 -0.07 -0.29 -0.03 -0.16 -0.30 37 38 39 B A B Frequencies -- 1251.4583 1259.8084 1273.0090 Red. masses -- 1.1102 1.0786 1.2624 Frc consts -- 1.0244 1.0086 1.2053 IR Inten -- 0.9966 0.5455 1.5913 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.03 0.01 0.01 -0.04 -0.01 0.01 2 6 0.03 -0.01 0.00 -0.03 -0.01 0.01 -0.04 -0.01 -0.01 3 6 0.01 -0.03 0.03 0.00 0.00 -0.01 -0.01 -0.01 0.00 4 6 -0.02 0.03 -0.01 -0.01 0.03 -0.02 0.00 0.00 0.01 5 6 -0.02 0.03 0.01 0.01 -0.03 -0.02 0.00 0.00 -0.01 6 6 0.01 -0.03 -0.03 0.00 0.00 -0.01 -0.01 -0.01 0.00 7 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.06 0.04 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 -0.02 9 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 10 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.02 12 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.06 0.04 0.00 13 1 -0.03 -0.02 -0.09 0.04 -0.01 0.02 -0.20 -0.22 -0.34 14 1 -0.03 -0.02 0.09 -0.04 0.01 0.02 -0.20 -0.22 0.34 15 1 0.11 -0.08 0.56 0.08 -0.05 0.44 0.02 0.00 0.02 16 1 -0.14 0.30 -0.16 -0.22 0.41 -0.23 0.00 0.00 0.01 17 1 -0.14 0.30 0.16 0.22 -0.41 -0.23 0.00 0.00 -0.01 18 1 0.11 -0.08 -0.56 -0.08 0.05 0.44 0.02 0.00 -0.02 19 1 -0.04 -0.06 0.08 0.04 0.09 -0.08 0.05 0.00 0.04 20 1 0.02 -0.01 0.04 0.02 -0.03 0.00 -0.22 0.05 -0.40 21 1 -0.02 0.00 -0.01 -0.03 0.03 -0.01 0.25 0.03 0.08 22 1 -0.02 0.00 0.01 0.03 -0.03 -0.01 0.25 0.03 -0.08 23 1 0.02 -0.01 -0.04 -0.02 0.03 0.00 -0.22 0.05 0.40 24 1 -0.04 -0.06 -0.08 -0.04 -0.09 -0.08 0.05 0.00 -0.04 40 41 42 A A B Frequencies -- 1290.1789 1321.5322 1323.1758 Red. masses -- 1.3990 1.3550 1.2975 Frc consts -- 1.3720 1.3943 1.3385 IR Inten -- 0.5746 0.6952 0.5996 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.03 0.06 0.07 0.05 0.07 0.06 0.02 2 6 -0.03 -0.05 -0.03 -0.06 -0.07 0.05 0.07 0.06 -0.02 3 6 0.01 0.00 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.00 -0.01 0.01 0.03 0.00 -0.01 -0.01 0.00 7 6 0.08 0.06 -0.03 0.01 -0.01 0.06 -0.04 -0.01 -0.03 8 6 0.01 -0.02 0.05 0.03 0.01 -0.02 -0.03 -0.01 -0.01 9 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 10 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 11 6 -0.01 0.02 0.05 -0.03 -0.01 -0.02 -0.03 -0.01 0.01 12 6 -0.08 -0.06 -0.03 -0.01 0.01 0.06 -0.04 -0.01 0.03 13 1 0.35 0.18 0.45 -0.02 -0.13 -0.22 0.13 0.00 0.03 14 1 -0.35 -0.18 0.45 0.02 0.13 -0.22 0.13 0.00 -0.03 15 1 -0.02 0.01 -0.10 0.00 0.01 -0.20 0.00 0.02 -0.15 16 1 0.03 -0.08 0.05 0.05 -0.02 0.01 0.02 0.01 -0.01 17 1 -0.03 0.08 0.05 -0.05 0.02 0.01 0.02 0.01 0.01 18 1 0.02 -0.01 -0.10 0.00 -0.01 -0.20 0.00 0.02 0.15 19 1 0.13 0.16 -0.16 0.25 0.23 -0.42 -0.30 -0.28 0.49 20 1 0.02 -0.08 0.02 0.04 0.00 0.01 -0.06 0.01 -0.06 21 1 0.13 0.10 0.05 -0.27 -0.03 -0.11 0.16 0.01 0.05 22 1 -0.13 -0.10 0.05 0.27 0.03 -0.11 0.16 0.01 -0.05 23 1 -0.02 0.08 0.02 -0.04 0.00 0.01 -0.06 0.01 0.06 24 1 -0.13 -0.16 -0.16 -0.25 -0.23 -0.42 -0.30 -0.28 -0.49 43 44 45 B A B Frequencies -- 1337.1142 1360.6426 1424.2922 Red. masses -- 1.3090 1.1837 1.3986 Frc consts -- 1.3789 1.2912 1.6716 IR Inten -- 1.9734 0.6807 5.9278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.06 -0.03 -0.01 -0.02 -0.01 0.00 0.03 2 6 -0.01 -0.04 0.06 0.03 0.01 -0.02 -0.01 0.00 -0.03 3 6 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.10 4 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 0.06 -0.02 5 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 0.06 0.02 6 6 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 0.10 7 6 -0.04 -0.03 0.04 0.02 0.01 -0.02 0.02 0.02 -0.03 8 6 0.00 0.01 -0.05 0.00 -0.01 0.02 -0.01 0.00 0.00 9 6 0.03 0.00 0.02 -0.07 -0.01 -0.03 -0.01 0.00 -0.01 10 6 0.03 0.00 -0.02 0.07 0.01 -0.03 -0.01 0.00 0.01 11 6 0.00 0.01 0.05 0.00 0.01 0.02 -0.01 0.00 0.00 12 6 -0.04 -0.03 -0.04 -0.02 -0.01 -0.02 0.02 0.02 0.03 13 1 0.17 0.24 0.39 0.04 0.01 0.08 -0.03 -0.02 0.00 14 1 0.17 0.24 -0.39 -0.04 -0.01 0.08 -0.03 -0.02 0.00 15 1 0.01 -0.01 0.19 0.00 0.00 0.03 0.06 -0.07 0.32 16 1 0.02 -0.08 0.05 0.01 -0.04 0.03 0.24 -0.46 0.26 17 1 0.02 -0.08 -0.05 -0.01 0.04 0.03 0.24 -0.46 -0.26 18 1 0.01 -0.01 -0.19 0.00 0.00 0.03 0.06 -0.07 -0.32 19 1 0.00 0.01 -0.04 -0.08 -0.04 0.16 -0.03 -0.04 0.08 20 1 -0.16 0.07 -0.39 0.16 -0.08 0.36 0.05 -0.02 0.14 21 1 0.13 0.01 0.06 -0.50 0.00 -0.18 0.05 0.01 0.02 22 1 0.13 0.01 -0.06 0.50 0.00 -0.18 0.05 0.01 -0.02 23 1 -0.16 0.07 0.39 -0.16 0.08 0.36 0.05 -0.02 -0.14 24 1 0.00 0.01 0.04 0.08 0.04 0.16 -0.03 -0.04 -0.08 46 47 48 A B A Frequencies -- 1462.6208 1475.8301 1493.2042 Red. masses -- 1.6614 1.4123 2.8086 Frc consts -- 2.0940 1.8124 3.6895 IR Inten -- 16.4812 2.1329 8.2760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.03 0.02 0.03 0.00 -0.08 -0.11 2 6 0.00 -0.03 0.01 0.03 0.02 -0.03 0.00 0.08 -0.11 3 6 0.00 0.01 0.09 0.00 -0.01 -0.02 0.00 0.04 0.08 4 6 0.05 -0.09 -0.02 0.00 0.01 -0.01 0.03 -0.07 -0.01 5 6 -0.05 0.09 -0.02 0.00 0.01 0.01 -0.03 0.07 -0.01 6 6 0.00 -0.01 0.09 0.00 -0.01 0.02 0.00 -0.04 0.08 7 6 0.02 0.02 -0.05 -0.03 -0.01 -0.02 -0.01 -0.03 0.08 8 6 0.01 -0.01 0.02 0.00 -0.02 0.08 -0.08 0.01 -0.08 9 6 -0.06 0.00 -0.01 0.07 0.01 0.03 0.16 0.01 0.05 10 6 0.06 0.00 -0.01 0.07 0.01 -0.03 -0.16 -0.01 0.05 11 6 -0.01 0.01 0.02 0.00 -0.02 -0.08 0.08 -0.01 -0.08 12 6 -0.02 -0.02 -0.05 -0.03 -0.01 0.02 0.01 0.03 0.08 13 1 -0.01 -0.11 -0.13 0.01 -0.03 -0.04 0.08 0.23 0.25 14 1 0.01 0.11 -0.13 0.01 -0.03 0.04 -0.08 -0.23 0.25 15 1 -0.07 0.07 -0.43 0.01 -0.01 0.01 -0.06 0.05 -0.14 16 1 -0.17 0.32 -0.25 0.05 -0.06 0.03 -0.13 0.22 -0.17 17 1 0.17 -0.32 -0.25 0.05 -0.06 -0.03 0.13 -0.22 -0.17 18 1 0.07 -0.07 -0.43 0.01 -0.01 -0.01 0.06 -0.05 -0.14 19 1 -0.08 -0.04 0.15 -0.04 -0.02 -0.03 0.13 -0.01 -0.15 20 1 0.04 -0.05 0.05 -0.18 0.02 -0.29 -0.01 0.07 0.14 21 1 0.11 0.06 0.06 -0.55 -0.06 -0.20 -0.26 -0.14 -0.13 22 1 -0.11 -0.06 0.06 -0.55 -0.06 0.20 0.26 0.14 -0.13 23 1 -0.04 0.05 0.05 -0.18 0.02 0.29 0.01 -0.07 0.14 24 1 0.08 0.04 0.15 -0.04 -0.02 0.03 -0.13 0.01 -0.15 49 50 51 A B A Frequencies -- 1527.8360 1620.1318 1642.4729 Red. masses -- 1.8901 3.3056 4.8097 Frc consts -- 2.5995 5.1121 7.6447 IR Inten -- 0.9955 0.8913 16.1011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.08 0.06 0.08 0.10 0.10 0.13 2 6 0.04 0.01 -0.02 0.08 0.06 -0.08 -0.10 -0.10 0.13 3 6 0.00 0.01 0.01 0.00 -0.02 0.00 0.01 -0.05 0.01 4 6 0.01 -0.02 0.00 -0.01 0.02 -0.02 -0.03 0.06 -0.03 5 6 -0.01 0.02 0.00 -0.01 0.02 0.02 0.03 -0.06 -0.03 6 6 0.00 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.05 0.01 7 6 -0.05 0.00 -0.05 -0.11 -0.06 0.05 0.14 0.10 -0.16 8 6 0.04 -0.02 0.16 0.13 0.00 0.14 -0.11 -0.02 -0.02 9 6 0.06 0.02 -0.04 -0.12 0.00 -0.13 0.24 0.02 0.06 10 6 -0.06 -0.02 -0.04 -0.12 0.00 0.13 -0.24 -0.02 0.06 11 6 -0.04 0.02 0.16 0.13 0.00 -0.14 0.11 0.02 -0.02 12 6 0.05 0.00 -0.05 -0.11 -0.06 -0.05 -0.14 -0.10 -0.16 13 1 0.00 -0.02 0.02 -0.01 -0.05 -0.13 -0.02 -0.14 -0.24 14 1 0.00 0.02 0.02 -0.01 -0.05 0.13 0.02 0.14 -0.24 15 1 -0.01 0.01 -0.03 0.01 -0.02 -0.03 0.03 -0.04 -0.03 16 1 -0.03 0.03 -0.02 0.05 -0.06 0.02 0.05 -0.06 0.02 17 1 0.03 -0.03 -0.02 0.05 -0.06 -0.02 -0.05 0.06 0.02 18 1 0.01 -0.01 -0.03 0.01 -0.02 0.03 -0.03 0.04 -0.03 19 1 -0.06 0.01 -0.06 0.05 0.08 -0.28 -0.11 -0.13 0.35 20 1 -0.25 0.03 -0.49 -0.08 0.06 -0.35 -0.07 -0.04 0.10 21 1 -0.34 0.00 -0.20 0.38 0.05 0.05 -0.23 -0.05 -0.11 22 1 0.34 0.00 -0.20 0.38 0.05 -0.05 0.23 0.05 -0.11 23 1 0.25 -0.03 -0.49 -0.08 0.06 0.35 0.07 0.04 0.10 24 1 0.06 -0.01 -0.06 0.05 0.08 0.28 0.11 0.13 0.35 52 53 54 B A B Frequencies -- 1657.7212 1710.5785 1743.3911 Red. masses -- 6.0865 9.7432 6.2840 Frc consts -- 9.8547 16.7972 11.2531 IR Inten -- 0.8735 7.9451 0.1435 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.15 -0.03 -0.02 -0.10 -0.03 -0.02 -0.08 2 6 0.11 0.10 -0.15 0.03 0.02 -0.10 -0.03 -0.02 0.08 3 6 0.01 -0.04 0.01 0.12 -0.16 0.37 0.09 -0.12 0.31 4 6 -0.02 0.03 -0.04 -0.19 0.31 -0.27 -0.10 0.17 -0.27 5 6 -0.02 0.03 0.04 0.19 -0.31 -0.27 -0.10 0.17 0.27 6 6 0.01 -0.04 -0.01 -0.12 0.16 0.37 0.09 -0.12 -0.31 7 6 -0.12 -0.12 0.26 -0.03 -0.01 0.02 0.03 0.02 -0.03 8 6 -0.08 0.04 -0.24 0.02 0.00 0.02 0.00 0.00 0.01 9 6 0.08 0.00 0.11 -0.05 0.00 -0.02 0.00 0.00 0.00 10 6 0.08 0.00 -0.11 0.05 0.00 -0.02 0.00 0.00 0.00 11 6 -0.08 0.04 0.24 -0.02 0.00 0.02 0.00 0.00 -0.01 12 6 -0.12 -0.12 -0.26 0.03 0.01 0.02 0.03 0.02 0.03 13 1 -0.04 -0.17 -0.28 0.01 -0.02 -0.02 0.01 0.00 -0.01 14 1 -0.04 -0.17 0.28 -0.01 0.02 -0.02 0.01 0.00 0.01 15 1 0.01 -0.04 -0.04 0.07 -0.13 -0.21 0.02 -0.10 -0.25 16 1 0.08 -0.11 0.03 0.04 -0.17 -0.05 0.17 -0.39 -0.01 17 1 0.08 -0.11 -0.03 -0.04 0.17 -0.05 0.17 -0.39 0.01 18 1 0.01 -0.04 0.04 -0.07 0.13 -0.21 0.02 -0.10 0.25 19 1 0.15 0.08 -0.24 0.01 -0.01 -0.06 -0.02 0.01 0.04 20 1 0.09 0.03 0.16 0.00 0.01 -0.02 0.00 0.00 0.00 21 1 -0.10 -0.04 0.04 0.02 0.00 0.01 -0.01 0.00 0.00 22 1 -0.10 -0.04 -0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 23 1 0.09 0.03 -0.16 0.00 -0.01 -0.02 0.00 0.00 0.00 24 1 0.15 0.08 0.24 -0.01 0.01 -0.06 -0.02 0.01 -0.04 55 56 57 B B A Frequencies -- 3130.9612 3139.8740 3141.4185 Red. masses -- 1.0825 1.0843 1.0855 Frc consts -- 6.2525 6.2981 6.3112 IR Inten -- 1.4780 6.9536 0.7913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.05 -0.01 0.02 -0.05 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.02 -0.05 0.01 -0.02 0.05 -0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.02 14 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.02 0.02 15 1 0.00 0.00 0.00 -0.26 0.58 0.10 -0.27 0.60 0.10 16 1 0.00 0.00 0.00 0.03 -0.12 -0.25 0.02 -0.08 -0.17 17 1 0.00 0.00 0.00 0.03 -0.12 0.25 -0.02 0.08 -0.17 18 1 0.00 0.00 0.00 -0.26 0.58 -0.10 0.27 -0.60 0.10 19 1 -0.06 -0.02 -0.04 0.04 0.01 0.02 -0.06 -0.02 -0.04 20 1 0.20 0.07 -0.09 -0.01 0.00 0.00 0.04 0.01 -0.02 21 1 -0.22 -0.10 0.61 0.00 0.00 0.01 -0.01 -0.01 0.04 22 1 -0.22 -0.10 -0.61 0.00 0.00 -0.01 0.01 0.01 0.04 23 1 0.20 0.07 0.09 -0.01 0.00 0.00 -0.04 -0.01 -0.02 24 1 -0.06 -0.02 0.04 0.04 0.01 -0.02 0.06 0.02 -0.04 58 59 60 A B A Frequencies -- 3146.2896 3152.5787 3156.9194 Red. masses -- 1.0848 1.0875 1.0895 Frc consts -- 6.3270 6.3681 6.3975 IR Inten -- 1.3057 1.2834 32.7615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.01 0.01 -0.04 -0.01 -0.03 -0.04 -0.01 -0.02 8 6 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 9 6 0.01 0.01 -0.03 0.00 0.00 -0.01 0.01 0.01 -0.03 10 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.01 -0.01 -0.03 11 6 0.03 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 12 6 -0.02 -0.01 0.01 -0.04 -0.01 0.03 0.04 0.01 -0.02 13 1 -0.02 -0.01 0.02 -0.03 -0.02 0.03 0.03 0.02 -0.02 14 1 0.02 0.01 0.02 -0.03 -0.02 -0.03 -0.03 -0.02 -0.02 15 1 0.03 -0.08 -0.01 0.02 -0.04 -0.01 -0.01 0.03 0.01 16 1 0.00 0.01 0.03 0.00 0.01 0.03 0.00 -0.01 -0.01 17 1 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.01 -0.01 18 1 -0.03 0.08 -0.01 0.02 -0.04 0.01 0.01 -0.03 0.01 19 1 -0.25 -0.08 -0.17 0.49 0.16 0.32 0.45 0.15 0.30 20 1 0.38 0.13 -0.16 -0.27 -0.09 0.11 -0.02 0.00 0.00 21 1 -0.15 -0.07 0.41 -0.06 -0.03 0.17 -0.15 -0.06 0.39 22 1 0.15 0.07 0.41 -0.06 -0.03 -0.17 0.15 0.06 0.39 23 1 -0.38 -0.13 -0.16 -0.27 -0.09 -0.11 0.02 0.00 0.00 24 1 0.25 0.08 -0.17 0.49 0.16 -0.32 -0.45 -0.15 0.30 61 62 63 B B A Frequencies -- 3169.3456 3172.8776 3176.8300 Red. masses -- 1.0926 1.0920 1.0920 Frc consts -- 6.4662 6.4772 6.4935 IR Inten -- 23.9331 56.7533 25.0523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.02 -0.01 -0.01 8 6 0.00 0.00 0.00 0.05 0.01 -0.02 -0.04 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.03 11 6 0.00 0.00 0.00 0.05 0.01 0.02 0.04 0.01 0.02 12 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.02 0.01 -0.01 13 1 -0.02 -0.02 0.02 0.03 0.02 -0.03 0.03 0.02 -0.02 14 1 -0.02 -0.02 -0.02 0.03 0.02 0.03 -0.03 -0.02 -0.02 15 1 -0.11 0.25 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 16 1 -0.07 0.27 0.58 0.00 0.01 0.03 0.01 -0.02 -0.05 17 1 -0.07 0.27 -0.58 0.00 0.01 -0.03 -0.01 0.02 -0.05 18 1 -0.11 0.25 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.27 -0.09 -0.18 0.22 0.07 0.15 20 1 0.03 0.01 -0.01 -0.52 -0.17 0.22 0.49 0.16 -0.20 21 1 0.00 0.00 -0.01 -0.05 -0.03 0.15 0.11 0.05 -0.31 22 1 0.00 0.00 0.01 -0.05 -0.03 -0.15 -0.11 -0.05 -0.31 23 1 0.03 0.01 0.01 -0.52 -0.17 -0.22 -0.49 -0.16 -0.20 24 1 0.00 0.00 0.00 -0.27 -0.09 0.18 -0.22 -0.07 0.15 64 65 66 A A B Frequencies -- 3184.4792 3201.1503 3202.3030 Red. masses -- 1.0944 1.0869 1.0876 Frc consts -- 6.5391 6.5620 6.5710 IR Inten -- 38.6956 2.2905 3.6069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.03 -0.04 -0.03 0.03 2 6 0.00 0.00 0.00 0.04 0.03 0.03 -0.04 -0.03 -0.03 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.03 0.03 0.48 0.32 -0.39 0.48 0.32 -0.39 14 1 0.04 0.03 0.03 -0.48 -0.32 -0.39 0.48 0.32 0.39 15 1 -0.08 0.17 0.03 -0.02 0.04 0.01 -0.01 0.03 0.01 16 1 -0.08 0.29 0.60 -0.01 0.02 0.05 0.00 0.01 0.02 17 1 0.08 -0.29 0.60 0.01 -0.02 0.05 0.00 0.01 -0.02 18 1 0.08 -0.17 0.03 0.02 -0.04 0.01 -0.01 0.03 -0.01 19 1 0.03 0.01 0.02 -0.05 -0.02 -0.03 0.05 0.02 0.04 20 1 0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 21 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 1 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 24 1 -0.03 -0.01 0.02 0.05 0.02 -0.03 0.05 0.02 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 156.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1115.922302285.047512888.74805 X 0.00000 0.93504 0.35454 Y 0.00000 -0.35454 0.93504 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07762 0.03790 0.02998 Rotational constants (GHZ): 1.61726 0.78980 0.62475 1 imaginary frequencies ignored. Zero-point vibrational energy 530545.3 (Joules/Mol) 126.80338 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.36 158.14 235.59 347.39 358.65 (Kelvin) 374.84 479.37 481.52 591.70 690.20 746.47 792.07 852.88 922.31 1013.41 1024.95 1054.11 1145.99 1181.64 1210.38 1226.71 1275.60 1314.90 1353.45 1361.19 1390.67 1432.99 1450.63 1467.47 1482.11 1482.72 1506.47 1536.56 1543.82 1681.03 1800.57 1812.58 1831.57 1856.28 1901.39 1903.75 1923.81 1957.66 2049.24 2104.38 2123.39 2148.39 2198.21 2331.01 2363.15 2385.09 2461.14 2508.35 4504.75 4517.57 4519.79 4526.80 4535.85 4542.10 4559.98 4565.06 4570.74 4581.75 4605.74 4607.39 Zero-point correction= 0.202074 (Hartree/Particle) Thermal correction to Energy= 0.211672 Thermal correction to Enthalpy= 0.212616 Thermal correction to Gibbs Free Energy= 0.168102 Sum of electronic and zero-point Energies= -464.113987 Sum of electronic and thermal Energies= -464.104389 Sum of electronic and thermal Enthalpies= -464.103445 Sum of electronic and thermal Free Energies= -464.147959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 132.826 39.199 93.688 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.045 Rotational 0.889 2.981 29.000 Vibrational 131.049 33.237 23.642 Vibration 1 0.606 1.943 3.317 Vibration 2 0.606 1.941 3.270 Vibration 3 0.623 1.887 2.506 Vibration 4 0.658 1.777 1.792 Vibration 5 0.662 1.764 1.736 Vibration 6 0.669 1.745 1.658 Vibration 7 0.715 1.609 1.245 Vibration 8 0.716 1.606 1.237 Vibration 9 0.775 1.446 0.922 Vibration 10 0.836 1.295 0.711 Vibration 11 0.874 1.208 0.613 Vibration 12 0.906 1.139 0.543 Vibration 13 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.477044D-77 -77.321442 -178.039199 Total V=0 0.422639D+16 15.625969 35.980124 Vib (Bot) 0.128112D-90 -90.892412 -209.287512 Vib (Bot) 1 0.191016D+01 0.281069 0.647186 Vib (Bot) 2 0.186343D+01 0.270313 0.622419 Vib (Bot) 3 0.123323D+01 0.091043 0.209633 Vib (Bot) 4 0.811576D+00 -0.090671 -0.208777 Vib (Bot) 5 0.783232D+00 -0.106110 -0.244326 Vib (Bot) 6 0.745334D+00 -0.127649 -0.293923 Vib (Bot) 7 0.559705D+00 -0.252041 -0.580345 Vib (Bot) 8 0.556683D+00 -0.254392 -0.585760 Vib (Bot) 9 0.429802D+00 -0.366732 -0.844431 Vib (Bot) 10 0.348723D+00 -0.457519 -1.053477 Vib (Bot) 11 0.311450D+00 -0.506611 -1.166515 Vib (Bot) 12 0.284925D+00 -0.545270 -1.255531 Vib (Bot) 13 0.253765D+00 -0.595569 -1.371348 Vib (V=0) 0.113501D+03 2.054999 4.731811 Vib (V=0) 1 0.247451D+01 0.393490 0.906044 Vib (V=0) 2 0.242934D+01 0.385489 0.887622 Vib (V=0) 3 0.183073D+01 0.262625 0.604715 Vib (V=0) 4 0.145323D+01 0.162336 0.373791 Vib (V=0) 5 0.142922D+01 0.155100 0.357130 Vib (V=0) 6 0.139751D+01 0.145355 0.334691 Vib (V=0) 7 0.125051D+01 0.097088 0.223554 Vib (V=0) 8 0.124826D+01 0.096306 0.221752 Vib (V=0) 9 0.115934D+01 0.064211 0.147851 Vib (V=0) 10 0.110960D+01 0.045165 0.103996 Vib (V=0) 11 0.108907D+01 0.037055 0.085322 Vib (V=0) 12 0.107548D+01 0.031604 0.072771 Vib (V=0) 13 0.106071D+01 0.025597 0.058939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766539D+08 7.884534 18.154811 Rotational 0.485776D+06 5.686436 13.093502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002992 0.000024539 -0.000010645 2 6 0.000002992 -0.000024539 -0.000010645 3 6 -0.000012526 0.000001156 0.000003972 4 6 0.000000961 0.000005766 -0.000004145 5 6 -0.000000961 -0.000005766 -0.000004145 6 6 0.000012526 -0.000001156 0.000003972 7 6 0.000006296 0.000019107 0.000011387 8 6 0.000006483 0.000009068 -0.000007168 9 6 0.000009733 -0.000003324 0.000005363 10 6 -0.000009733 0.000003324 0.000005363 11 6 -0.000006483 -0.000009068 -0.000007168 12 6 -0.000006296 -0.000019107 0.000011387 13 1 -0.000007234 -0.000004432 0.000000426 14 1 0.000007234 0.000004432 0.000000426 15 1 -0.000011664 0.000010617 0.000000916 16 1 -0.000004686 0.000004761 0.000000166 17 1 0.000004686 -0.000004761 0.000000166 18 1 0.000011664 -0.000010617 0.000000916 19 1 0.000014332 0.000005740 0.000000477 20 1 0.000010563 0.000005712 -0.000000871 21 1 0.000006402 0.000003850 0.000000120 22 1 -0.000006402 -0.000003850 0.000000120 23 1 -0.000010563 -0.000005712 -0.000000871 24 1 -0.000014332 -0.000005740 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024539 RMS 0.000008499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014257 RMS 0.000003683 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 --- -0.04117 0.00306 0.00755 0.01019 0.01423 Eigenvalues --- 0.01425 0.01779 0.02024 0.02177 0.02191 Eigenvalues --- 0.02198 0.02437 0.02585 0.02587 0.02697 Eigenvalues --- 0.02911 0.02975 0.03376 0.03847 0.06639 Eigenvalues --- 0.08838 0.10968 0.11099 0.11791 0.11929 Eigenvalues --- 0.12260 0.12509 0.12553 0.13060 0.13277 Eigenvalues --- 0.13333 0.13676 0.13988 0.14944 0.15703 Eigenvalues --- 0.15905 0.16142 0.16601 0.16885 0.17614 Eigenvalues --- 0.17657 0.27113 0.30475 0.32897 0.33578 Eigenvalues --- 0.34980 0.35001 0.35139 0.35162 0.35345 Eigenvalues --- 0.35364 0.35417 0.35576 0.35643 0.35681 Eigenvalues --- 0.35999 0.36599 0.38235 0.42419 0.44129 Eigenvalues --- 0.48783 0.49052 0.53061 0.53289 0.62080 Eigenvalues --- 0.63776 Eigenvectors required to have negative eigenvalues: D6 D14 D5 D13 D11 1 0.22674 0.22674 0.21033 0.21033 0.20083 D3 D2 D10 D12 D4 1 0.20083 -0.20058 -0.20058 0.19416 0.19416 Angle between quadratic step and forces= 82.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011604 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.62D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79140 0.00000 0.00000 0.00001 0.00001 2.79141 R2 2.59516 -0.00001 0.00000 0.00003 0.00003 2.59519 R3 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04849 R4 2.79140 0.00000 0.00000 0.00001 0.00001 2.79141 R5 2.59516 -0.00001 0.00000 0.00003 0.00003 2.59519 R6 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04849 R7 2.52479 -0.00001 0.00000 -0.00001 -0.00001 2.52478 R8 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R9 2.76863 0.00000 0.00000 0.00000 0.00000 2.76863 R10 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R11 2.52479 -0.00001 0.00000 -0.00001 -0.00001 2.52478 R12 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R13 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R14 2.65854 0.00000 0.00000 -0.00005 -0.00005 2.65849 R15 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R16 2.61761 -0.00001 0.00000 0.00002 0.00002 2.61764 R17 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R18 2.68438 0.00000 0.00000 -0.00005 -0.00005 2.68433 R19 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R20 2.61761 -0.00001 0.00000 0.00002 0.00002 2.61764 R21 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R22 2.65854 0.00000 0.00000 -0.00005 -0.00005 2.65849 R23 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R24 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A1 2.15545 0.00000 0.00000 -0.00009 -0.00009 2.15536 A2 2.01261 0.00000 0.00000 0.00002 0.00002 2.01263 A3 2.03919 0.00000 0.00000 0.00003 0.00003 2.03922 A4 2.15545 0.00000 0.00000 -0.00009 -0.00009 2.15536 A5 2.01261 0.00000 0.00000 0.00002 0.00002 2.01263 A6 2.03919 0.00000 0.00000 0.00003 0.00003 2.03922 A7 2.19856 0.00000 0.00000 -0.00001 -0.00001 2.19855 A8 2.02039 0.00000 0.00000 0.00001 0.00001 2.02039 A9 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 A10 2.22144 0.00000 0.00000 -0.00004 -0.00004 2.22140 A11 2.04893 0.00000 0.00000 0.00002 0.00002 2.04895 A12 2.01279 0.00000 0.00000 0.00002 0.00002 2.01281 A13 2.22144 0.00000 0.00000 -0.00004 -0.00004 2.22140 A14 2.01279 0.00000 0.00000 0.00002 0.00002 2.01281 A15 2.04893 0.00000 0.00000 0.00002 0.00002 2.04895 A16 2.19856 0.00000 0.00000 -0.00001 -0.00001 2.19855 A17 2.02039 0.00000 0.00000 0.00001 0.00001 2.02039 A18 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 A19 2.17071 0.00000 0.00000 0.00003 0.00003 2.17074 A20 2.06531 0.00000 0.00000 -0.00002 -0.00002 2.06528 A21 2.04523 0.00000 0.00000 -0.00001 -0.00001 2.04522 A22 2.29199 0.00000 0.00000 0.00000 0.00000 2.29199 A23 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A24 1.98900 0.00000 0.00000 0.00000 0.00000 1.98900 A25 2.39381 0.00000 0.00000 -0.00002 -0.00002 2.39378 A26 1.95395 0.00000 0.00000 0.00000 0.00000 1.95396 A27 1.93494 0.00000 0.00000 0.00002 0.00002 1.93496 A28 2.39381 0.00000 0.00000 -0.00002 -0.00002 2.39378 A29 1.93494 0.00000 0.00000 0.00002 0.00002 1.93496 A30 1.95395 0.00000 0.00000 0.00000 0.00000 1.95396 A31 2.29199 0.00000 0.00000 0.00000 0.00000 2.29199 A32 1.98900 0.00000 0.00000 0.00000 0.00000 1.98900 A33 2.00215 0.00000 0.00000 0.00000 0.00000 2.00215 A34 2.17071 0.00000 0.00000 0.00003 0.00003 2.17074 A35 2.06531 0.00000 0.00000 -0.00002 -0.00002 2.06528 A36 2.04523 0.00000 0.00000 -0.00001 -0.00001 2.04522 D1 1.68566 0.00000 0.00000 0.00017 0.00017 1.68583 D2 -1.48876 0.00000 0.00000 0.00023 0.00023 -1.48853 D3 -1.87878 0.00000 0.00000 0.00010 0.00010 -1.87868 D4 1.22998 0.00000 0.00000 0.00016 0.00016 1.23014 D5 3.07362 0.00000 0.00000 -0.00009 -0.00009 3.07353 D6 -0.13704 0.00000 0.00000 -0.00006 -0.00006 -0.13710 D7 0.36078 -0.00001 0.00000 -0.00001 -0.00001 0.36077 D8 -2.84989 -0.00001 0.00000 0.00001 0.00001 -2.84987 D9 1.68566 0.00000 0.00000 0.00017 0.00017 1.68583 D10 -1.48876 0.00000 0.00000 0.00023 0.00023 -1.48853 D11 -1.87878 0.00000 0.00000 0.00010 0.00010 -1.87868 D12 1.22998 0.00000 0.00000 0.00016 0.00016 1.23014 D13 3.07362 0.00000 0.00000 -0.00009 -0.00009 3.07353 D14 -0.13704 0.00000 0.00000 -0.00006 -0.00006 -0.13710 D15 0.36078 -0.00001 0.00000 -0.00001 -0.00001 0.36077 D16 -2.84989 -0.00001 0.00000 0.00001 0.00001 -2.84987 D17 -0.00678 0.00000 0.00000 0.00002 0.00002 -0.00676 D18 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14135 D19 -3.11481 0.00000 0.00000 -0.00004 -0.00004 -3.11485 D20 0.03379 0.00000 0.00000 -0.00004 -0.00004 0.03375 D21 0.20055 0.00000 0.00000 -0.00015 -0.00015 0.20040 D22 -2.94792 0.00000 0.00000 -0.00015 -0.00015 -2.94807 D23 -2.94792 0.00000 0.00000 -0.00015 -0.00015 -2.94807 D24 0.18679 0.00000 0.00000 -0.00016 -0.00016 0.18663 D25 -0.00678 0.00000 0.00000 0.00002 0.00002 -0.00676 D26 -3.11481 0.00000 0.00000 -0.00004 -0.00004 -3.11485 D27 -3.14137 0.00000 0.00000 0.00002 0.00002 -3.14135 D28 0.03379 0.00000 0.00000 -0.00004 -0.00004 0.03375 D29 0.17454 0.00000 0.00000 -0.00005 -0.00005 0.17449 D30 -2.95654 0.00000 0.00000 -0.00002 -0.00002 -2.95656 D31 -2.89871 0.00000 0.00000 -0.00007 -0.00007 -2.89878 D32 0.25340 0.00000 0.00000 -0.00005 -0.00005 0.25336 D33 0.13793 0.00000 0.00000 0.00001 0.00001 0.13794 D34 -2.96578 0.00000 0.00000 0.00001 0.00001 -2.96576 D35 -3.01412 0.00000 0.00000 -0.00002 -0.00002 -3.01414 D36 0.16536 0.00000 0.00000 -0.00001 -0.00001 0.16534 D37 0.30488 0.00000 0.00000 -0.00006 -0.00006 0.30482 D38 -2.87431 0.00000 0.00000 -0.00007 -0.00007 -2.87438 D39 -2.87431 0.00000 0.00000 -0.00007 -0.00007 -2.87438 D40 0.22968 0.00000 0.00000 -0.00007 -0.00007 0.22961 D41 0.13793 0.00000 0.00000 0.00001 0.00001 0.13794 D42 -3.01412 0.00000 0.00000 -0.00002 -0.00002 -3.01414 D43 -2.96578 0.00000 0.00000 0.00001 0.00001 -2.96576 D44 0.16536 0.00000 0.00000 -0.00001 -0.00001 0.16534 D45 0.17454 0.00000 0.00000 -0.00005 -0.00005 0.17449 D46 -2.89871 0.00000 0.00000 -0.00007 -0.00007 -2.89878 D47 -2.95654 0.00000 0.00000 -0.00002 -0.00002 -2.95656 D48 0.25340 0.00000 0.00000 -0.00005 -0.00005 0.25336 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.687320D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4771 -DE/DX = 0.0 ! ! R2 R(1,12) 1.3733 -DE/DX = 0.0 ! ! R3 R(1,13) 1.084 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4771 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3733 -DE/DX = 0.0 ! ! R6 R(2,14) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3361 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0886 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4651 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3361 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,18) 1.0886 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4068 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0876 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3852 -DE/DX = 0.0 ! ! R17 R(8,20) 1.0873 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4205 -DE/DX = 0.0 ! ! R19 R(9,21) 1.0888 -DE/DX = 0.0 ! ! R20 R(10,11) 1.3852 -DE/DX = 0.0 ! ! R21 R(10,22) 1.0888 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4068 -DE/DX = 0.0 ! ! R23 R(11,23) 1.0873 -DE/DX = 0.0 ! ! R24 R(12,24) 1.0876 -DE/DX = 0.0 ! ! A1 A(3,1,12) 123.498 -DE/DX = 0.0 ! ! A2 A(3,1,13) 115.3141 -DE/DX = 0.0 ! ! A3 A(12,1,13) 116.8369 -DE/DX = 0.0 ! ! A4 A(6,2,7) 123.498 -DE/DX = 0.0 ! ! A5 A(6,2,14) 115.3141 -DE/DX = 0.0 ! ! A6 A(7,2,14) 116.8369 -DE/DX = 0.0 ! ! A7 A(1,3,4) 125.9681 -DE/DX = 0.0 ! ! A8 A(1,3,15) 115.7597 -DE/DX = 0.0 ! ! A9 A(4,3,15) 118.2467 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.2791 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.3951 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.3246 -DE/DX = 0.0 ! ! A13 A(4,5,6) 127.2791 -DE/DX = 0.0 ! ! A14 A(4,5,17) 115.3246 -DE/DX = 0.0 ! ! A15 A(6,5,17) 117.3951 -DE/DX = 0.0 ! ! A16 A(2,6,5) 125.9681 -DE/DX = 0.0 ! ! A17 A(2,6,18) 115.7597 -DE/DX = 0.0 ! ! A18 A(5,6,18) 118.2467 -DE/DX = 0.0 ! ! A19 A(2,7,8) 124.3723 -DE/DX = 0.0 ! ! A20 A(2,7,19) 118.3333 -DE/DX = 0.0 ! ! A21 A(8,7,19) 117.1828 -DE/DX = 0.0 ! ! A22 A(7,8,9) 131.3215 -DE/DX = 0.0 ! ! A23 A(7,8,20) 114.7145 -DE/DX = 0.0 ! ! A24 A(9,8,20) 113.9616 -DE/DX = 0.0 ! ! A25 A(8,9,10) 137.155 -DE/DX = 0.0 ! ! A26 A(8,9,21) 111.9533 -DE/DX = 0.0 ! ! A27 A(10,9,21) 110.8639 -DE/DX = 0.0 ! ! A28 A(9,10,11) 137.155 -DE/DX = 0.0 ! ! A29 A(9,10,22) 110.8639 -DE/DX = 0.0 ! ! A30 A(11,10,22) 111.9533 -DE/DX = 0.0 ! ! A31 A(10,11,12) 131.3215 -DE/DX = 0.0 ! ! A32 A(10,11,23) 113.9616 -DE/DX = 0.0 ! ! A33 A(12,11,23) 114.7145 -DE/DX = 0.0 ! ! A34 A(1,12,11) 124.3723 -DE/DX = 0.0 ! ! A35 A(1,12,24) 118.3333 -DE/DX = 0.0 ! ! A36 A(11,12,24) 117.1828 -DE/DX = 0.0 ! ! D1 D(12,1,3,4) 96.581 -DE/DX = 0.0 ! ! D2 D(12,1,3,15) -85.2997 -DE/DX = 0.0 ! ! D3 D(13,1,3,4) -107.6464 -DE/DX = 0.0 ! ! D4 D(13,1,3,15) 70.4728 -DE/DX = 0.0 ! ! D5 D(3,1,12,11) 176.1057 -DE/DX = 0.0 ! ! D6 D(3,1,12,24) -7.852 -DE/DX = 0.0 ! ! D7 D(13,1,12,11) 20.6712 -DE/DX = 0.0 ! ! D8 D(13,1,12,24) -163.2865 -DE/DX = 0.0 ! ! D9 D(7,2,6,5) 96.581 -DE/DX = 0.0 ! ! D10 D(7,2,6,18) -85.2997 -DE/DX = 0.0 ! ! D11 D(14,2,6,5) -107.6464 -DE/DX = 0.0 ! ! D12 D(14,2,6,18) 70.4728 -DE/DX = 0.0 ! ! D13 D(6,2,7,8) 176.1057 -DE/DX = 0.0 ! ! D14 D(6,2,7,19) -7.852 -DE/DX = 0.0 ! ! D15 D(14,2,7,8) 20.6712 -DE/DX = 0.0 ! ! D16 D(14,2,7,19) -163.2865 -DE/DX = 0.0 ! ! D17 D(1,3,4,5) -0.3884 -DE/DX = 0.0 ! ! D18 D(1,3,4,16) -179.987 -DE/DX = 0.0 ! ! D19 D(15,3,4,5) -178.4656 -DE/DX = 0.0 ! ! D20 D(15,3,4,16) 1.9358 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 11.4909 -DE/DX = 0.0 ! ! D22 D(3,4,5,17) -168.9034 -DE/DX = 0.0 ! ! D23 D(16,4,5,6) -168.9034 -DE/DX = 0.0 ! ! D24 D(16,4,5,17) 10.7023 -DE/DX = 0.0 ! ! D25 D(4,5,6,2) -0.3884 -DE/DX = 0.0 ! ! D26 D(4,5,6,18) -178.4656 -DE/DX = 0.0 ! ! D27 D(17,5,6,2) -179.987 -DE/DX = 0.0 ! ! D28 D(17,5,6,18) 1.9358 -DE/DX = 0.0 ! ! D29 D(2,7,8,9) 10.0001 -DE/DX = 0.0 ! ! D30 D(2,7,8,20) -169.397 -DE/DX = 0.0 ! ! D31 D(19,7,8,9) -166.0839 -DE/DX = 0.0 ! ! D32 D(19,7,8,20) 14.519 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) 7.903 -DE/DX = 0.0 ! ! D34 D(7,8,9,21) -169.9265 -DE/DX = 0.0 ! ! D35 D(20,8,9,10) -172.6963 -DE/DX = 0.0 ! ! D36 D(20,8,9,21) 9.4743 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 17.4683 -DE/DX = 0.0 ! ! D38 D(8,9,10,22) -164.6861 -DE/DX = 0.0 ! ! D39 D(21,9,10,11) -164.6861 -DE/DX = 0.0 ! ! D40 D(21,9,10,22) 13.1595 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 7.903 -DE/DX = 0.0 ! ! D42 D(9,10,11,23) -172.6963 -DE/DX = 0.0 ! ! D43 D(22,10,11,12) -169.9265 -DE/DX = 0.0 ! ! D44 D(22,10,11,23) 9.4743 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) 10.0001 -DE/DX = 0.0 ! ! D46 D(10,11,12,24) -166.0839 -DE/DX = 0.0 ! ! D47 D(23,11,12,1) -169.397 -DE/DX = 0.0 ! ! 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Whitney Brown Job cpu time: 0 days 1 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 13:49:46 2012.