Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.11, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. ********************************************** Gaussian 98: x86-Linux-G98RevA.11 25-Sep-2001 24-May-2004 ********************************************** ------------------------------- #P scf=tight RHF/GEN 5D 7F TEST ------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=7,8=11,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=2,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon May 24 18:19:00 2004, MaxMem= 0 cpu: 0.1 (Enter /home/mimmo/g98a11/l101.exe) ---------- Neopentane ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 0. 0. 0. 6 0.89315 -0.89315 0.89315 6 -0.89315 0.89315 0.89315 6 0.89315 0.89315 -0.89315 6 -0.89315 -0.89315 -0.89315 1 1.55195 -0.29614 1.55195 1 -1.55195 0.29614 1.55195 1 1.55195 0.29614 -1.55195 1 -1.55195 -0.29614 -1.55195 1 1.55195 1.55195 -0.29614 1 -0.29614 1.55195 1.55195 1 -1.55195 -1.55195 -0.29614 1 0.29614 1.55195 -1.55195 1 1.55195 -1.55195 0.29614 1 0.29614 -1.55195 1.55195 1 -1.55195 1.55195 0.29614 1 -0.29614 -1.55195 -1.55195 Leave Link 101 at Mon May 24 18:19:01 2004, MaxMem= 6291456 cpu: 0.1 (Enter /home/mimmo/g98a11/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.000000 0.000000 0.000000 2 2 C 0 0.893152 -0.893152 0.893152 3 3 C 0 -0.893152 0.893152 0.893152 4 4 C 0 0.893152 0.893152 -0.893152 5 5 C 0 -0.893152 -0.893152 -0.893152 6 6 H 0 1.551949 -0.296135 1.551949 7 7 H 0 -1.551949 0.296135 1.551949 8 8 H 0 1.551949 0.296135 -1.551949 9 9 H 0 -1.551949 -0.296135 -1.551949 10 10 H 0 1.551949 1.551949 -0.296135 11 11 H 0 -0.296135 1.551949 1.551949 12 12 H 0 -1.551949 -1.551949 -0.296135 13 13 H 0 0.296135 1.551949 -1.551949 14 14 H 0 1.551949 -1.551949 0.296135 15 15 H 0 0.296135 -1.551949 1.551949 16 16 H 0 -1.551949 1.551949 0.296135 17 17 H 0 -0.296135 -1.551949 -1.551949 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.893152 -0.893152 0.893152 3 6 0 -0.893152 0.893152 0.893152 4 6 0 0.893152 0.893152 -0.893152 5 6 0 -0.893152 -0.893152 -0.893152 6 1 0 1.551949 -0.296135 1.551949 7 1 0 -1.551949 0.296135 1.551949 8 1 0 1.551949 0.296135 -1.551949 9 1 0 -1.551949 -0.296135 -1.551949 10 1 0 1.551949 1.551949 -0.296135 11 1 0 -0.296135 1.551949 1.551949 12 1 0 -1.551949 -1.551949 -0.296135 13 1 0 0.296135 1.551949 -1.551949 14 1 0 1.551949 -1.551949 0.296135 15 1 0 0.296135 -1.551949 1.551949 16 1 0 -1.551949 1.551949 0.296135 17 1 0 -0.296135 -1.551949 -1.551949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546984 0.000000 3 C 1.546984 2.526215 0.000000 4 C 1.546984 2.526215 2.526215 0.000000 5 C 1.546984 2.526215 2.526215 2.526215 0.000000 6 H 2.214675 1.106552 2.797666 2.797666 3.509055 7 H 2.214675 2.797666 1.106552 3.509055 2.797666 8 H 2.214675 2.797666 3.509055 1.106552 2.797666 9 H 2.214675 3.509055 2.797666 2.797666 1.106552 10 H 2.214675 2.797666 2.797666 1.106552 3.509055 11 H 2.214675 2.797666 1.106552 2.797666 3.509055 12 H 2.214675 2.797666 2.797666 3.509055 1.106552 13 H 2.214675 3.509055 2.797666 1.106552 2.797666 14 H 2.214675 1.106552 3.509055 2.797666 2.797666 15 H 2.214675 1.106552 2.797666 3.509055 2.797666 16 H 2.214675 3.509055 1.106552 2.797666 2.797666 17 H 2.214675 2.797666 3.509055 2.797666 1.106552 6 7 8 9 10 6 H 0.000000 7 H 3.159900 0.000000 8 H 3.159900 4.389575 0.000000 9 H 4.389575 3.159900 3.159900 0.000000 10 H 2.613586 3.824482 1.775989 3.824482 0.000000 11 H 2.613586 1.775989 3.824482 3.824482 2.613586 12 H 3.824482 2.613586 3.824482 1.775989 4.389575 13 H 3.824482 3.824482 1.775989 2.613586 1.775989 14 H 1.775989 3.824482 2.613586 3.824482 3.159900 15 H 1.775989 2.613586 3.824482 3.824482 3.824482 16 H 3.824482 1.775989 3.824482 2.613586 3.159900 17 H 3.824482 3.824482 2.613586 1.775989 3.824482 11 12 13 14 15 11 H 0.000000 12 H 3.824482 0.000000 13 H 3.159900 3.824482 0.000000 14 H 3.824482 3.159900 3.824482 0.000000 15 H 3.159900 2.613586 4.389575 1.775989 0.000000 16 H 1.775989 3.159900 2.613586 4.389575 3.824482 17 H 4.389575 1.775989 3.159900 2.613586 3.159900 16 17 16 H 0.000000 17 H 3.824482 0.000000 Interatomic angles: C2-C1-C3=109.4712 C2-C1-C4=109.4712 C3-C1-C4=109.4712 C2-C3-C4= 60. C2-C1-C5=109.4712 C3-C1-C5=109.4712 C2-C3-C5= 60. C4-C1-C5=109.4712 C2-C4-C5= 60. C3-C4-C5= 60. C1-C2-H6=112.084 C3-C1-H6= 94.4277 C3-C2-H6= 92.2626 C4-C1-H6= 94.4277 C4-C2-H6= 92.2626 C4-C3-H6= 63.1609 C5-C1-H6=137.0513 C5-C2-H6=147.3484 C5-C3-H6= 82.2945 C5-C4-H6= 82.2945 C2-C1-H7= 94.4277 C1-C3-H7=112.084 C2-C3-H7= 92.2626 C4-C1-H7=137.0513 C4-C2-H7= 82.2945 C4-C3-H7=147.3484 C5-C1-H7= 94.4277 C5-C2-H7= 63.1609 C5-C3-H7= 92.2626 C4-C5-H7= 82.2945 H6-C1-H7= 91.0245 H6-C2-H7= 98.6723 H6-C3-H7= 98.6723 C2-C1-H8= 94.4277 C3-C1-H8=137.0513 C3-C2-H8= 82.2945 C1-C4-H8=112.084 C2-C4-H8= 92.2626 C3-C4-H8=147.3484 C5-C1-H8= 94.4277 C5-C2-H8= 63.1609 C3-C5-H8= 82.2945 C5-C4-H8= 92.2626 H6-C1-H8= 91.0245 H6-C2-H8= 98.6723 H6-C4-H8= 98.6723 H7-C1-H8=164.6314 H7-C2-H8=103.3501 H7-C5-H8=103.3501 C2-C1-H9=137.0513 C3-C1-H9= 94.4277 C2-C3-H9= 82.2945 C4-C1-H9= 94.4277 C2-C4-H9= 82.2945 C4-C3-H9= 63.1609 C1-C5-H9=112.084 C2-C5-H9=147.3484 C3-C5-H9= 92.2626 C4-C5-H9= 92.2626 H6-C1-H9=164.6314 H6-C3-H9=103.3501 H6-C4-H9=103.3501 H7-C1-H9= 91.0245 H7-C3-H9= 98.6723 H7-C5-H9= 98.6723 H8-C1-H9= 91.0245 H8-C4-H9= 98.6723 H8-C5-H9= 98.6723 C2-C1-H10= 94.4277 C3-C1-H10= 94.4277 C3-C2-H10= 63.1609 C1-C4-H10=112.084 C2-C4-H10= 92.2626 C3-C4-H10= 92.2626 C5-C1-H10=137.0513 C5-C2-H10= 82.2945 C5-C3-H10= 82.2945 C5-C4-H10=147.3484 H6-C1-H10= 72.3226 C2-H6-H10= 87.7374 C3-H6-H10= 62.1537 C4-H10-H6= 87.7374 H7-C1-H10=119.4103 H7-C2-H10= 86.2376 H7-C3-H10=154.2198 C1-H8-H10= 66.3618 C2-H8-H10= 71.4939 C3-H10-H8= 97.7055 H8-C4-H10=106.7367 C5-H8-H10= 97.7055 H6-H10-H8= 90. H9-C1-H10=119.4103 H9-C3-H10= 86.2376 H9-C4-H10=154.2198 C2-C1-H11= 94.4277 C1-C3-H11=112.084 C2-C3-H11= 92.2626 C4-C1-H11= 94.4277 C4-C2-H11= 63.1609 C4-C3-H11= 92.2626 C5-C1-H11=137.0513 C5-C2-H11= 82.2945 C5-C3-H11=147.3484 C5-C4-H11= 82.2945 H6-C1-H11= 72.3226 C2-H6-H11= 87.7374 C3-H11-H6= 87.7374 C4-H6-H11= 62.1537 C1-H7-H11= 66.3618 C2-H7-H11= 71.4939 H7-C3-H11=106.7367 C4-H11-H7= 97.7055 C5-H7-H11= 97.7055 H6-H11-H7= 90. H8-C1-H11=119.4103 H8-C2-H11= 86.2376 H8-C4-H11=154.2198 H9-C1-H11=119.4103 H9-C3-H11=154.2198 H9-C4-H11= 86.2376 H10-C1-H11= 72.3226 C2-H10-H11= 62.1537 C3-H11-H10= 87.7374 C4-H10-H11= 87.7374 H6-H10-H11= 60. H7-H11-H10=120. H8-H10-H11=120. C2-C1-H12= 94.4277 C3-C1-H12= 94.4277 C3-C2-H12= 63.1609 C4-C1-H12=137.0513 C4-C2-H12= 82.2945 C4-C3-H12= 82.2945 C1-C5-H12=112.084 C2-C5-H12= 92.2626 C3-C5-H12= 92.2626 C4-C5-H12=147.3484 H6-C1-H12=119.4103 H6-C2-H12=154.2198 H6-C3-H12= 86.2376 H7-C1-H12= 72.3226 C2-H7-H12= 62.1537 C3-H7-H12= 87.7374 C5-H12-H7= 87.7374 H8-C1-H12=119.4103 H8-C2-H12= 86.2376 H8-C5-H12=154.2198 C1-H9-H12= 66.3618 C2-H12-H9= 97.7055 C3-H9-H12= 71.4939 C4-H9-H12= 97.7055 H9-C5-H12=106.7367 H7-H12-H9= 90. H10-C1-H12=164.6314 H10-C2-H12=103.3501 H10-C3-H12=103.3501 H11-C1-H12=119.4103 H11-C2-H12= 86.2376 H11-C3-H12=154.2198 H11-H7-H12=120. C2-C1-H13=137.0513 C3-C1-H13= 94.4277 C2-C3-H13= 82.2945 C1-C4-H13=112.084 C2-C4-H13=147.3484 C3-C4-H13= 92.2626 C5-C1-H13= 94.4277 C2-C5-H13= 82.2945 C5-C3-H13= 63.1609 C5-C4-H13= 92.2626 H6-C1-H13=119.4103 H6-C3-H13= 86.2376 H6-C4-H13=154.2198 H7-C1-H13=119.4103 H7-C3-H13=154.2198 H7-C5-H13= 86.2376 C1-H8-H13= 66.3618 C2-H8-H13= 97.7055 C3-H13-H8= 97.7055 H8-C4-H13=106.7367 C5-H8-H13= 71.4939 H9-C1-H13= 72.3226 C3-H9-H13= 62.1537 C4-H13-H9= 87.7374 C5-H9-H13= 87.7374 H8-H13-H9= 90. C1-H10-H13= 66.3618 C2-H10-H13= 97.7055 C3-H10-H13= 71.4939 H10-C4-H13=106.7367 C5-H13-H10= 97.7055 H6-H10-H13=120. H10-H8-H13= 60. H9-H13-H10=120. H11-C1-H13= 91.0245 H11-C3-H13= 98.6723 H11-C4-H13= 98.6723 H11-H10-H13= 90. H12-C1-H13=119.4103 H12-C3-H13= 86.2376 H12-C5-H13=154.2198 H12-H9-H13=120. C1-C2-H14=112.084 C3-C1-H14=137.0513 C3-C2-H14=147.3484 C4-C1-H14= 94.4277 C4-C2-H14= 92.2626 C3-C4-H14= 82.2945 C5-C1-H14= 94.4277 C5-C2-H14= 92.2626 C3-C5-H14= 82.2945 C5-C4-H14= 63.1609 C1-H6-H14= 66.3618 H6-C2-H14=106.7367 C3-H6-H14= 97.7055 C4-H6-H14= 71.4939 C5-H14-H6= 97.7055 H7-C1-H14=119.4103 H7-C2-H14=154.2198 H7-C5-H14= 86.2376 H8-C1-H14= 72.3226 C2-H14-H8= 87.7374 C4-H8-H14= 87.7374 C5-H8-H14= 62.1537 H6-H14-H8= 90. H9-C1-H14=119.4103 H9-C4-H14= 86.2376 H9-C5-H14=154.2198 H10-C1-H14= 91.0245 H10-C2-H14= 98.6723 H10-C4-H14= 98.6723 H10-H6-H14= 90. H10-H8-H14= 90. H11-C1-H14=119.4103 H11-C2-H14=154.2198 H11-C4-H14= 86.2376 H11-H6-H14=120. H12-C1-H14= 91.0245 H12-C2-H14= 98.6723 H12-C5-H14= 98.6723 H13-C1-H14=119.4103 H13-C4-H14=154.2198 H13-C5-H14= 86.2376 H13-H8-H14=120. C1-C2-H15=112.084 C3-C1-H15= 94.4277 C3-C2-H15= 92.2626 C4-C1-H15=137.0513 C4-C2-H15=147.3484 C4-C3-H15= 82.2945 C5-C1-H15= 94.4277 C5-C2-H15= 92.2626 C5-C3-H15= 63.1609 C4-C5-H15= 82.2945 C1-H6-H15= 66.3618 H6-C2-H15=106.7367 C3-H6-H15= 71.4939 C4-H6-H15= 97.7055 C5-H15-H6= 97.7055 H7-C1-H15= 72.3226 C2-H15-H7= 87.7374 C3-H7-H15= 87.7374 C5-H7-H15= 62.1537 H6-H15-H7= 90. H8-C1-H15=119.4103 H8-C2-H15=154.2198 H8-C5-H15= 86.2376 H9-C1-H15=119.4103 H9-C3-H15= 86.2376 H9-C5-H15=154.2198 H10-C1-H15=119.4103 H10-C2-H15=154.2198 H10-C3-H15= 86.2376 H10-H6-H15=120. H11-C1-H15= 91.0245 H11-C2-H15= 98.6723 H11-C3-H15= 98.6723 H11-H6-H15= 90. H11-H7-H15= 90. H12-C1-H15= 72.3226 C2-H15-H12= 87.7374 C3-H12-H15= 62.1537 C5-H12-H15= 87.7374 H6-H15-H12=120. H7-H12-H15= 60. H9-H12-H15=120. H13-C1-H15=164.6314 H13-C3-H15=103.3501 H13-C5-H15=103.3501 C1-H14-H15= 66.3618 H14-C2-H15=106.7367 C3-H15-H14= 97.7055 C4-H14-H15= 97.7055 C5-H14-H15= 71.4939 H14-H6-H15= 60. H7-H15-H14=120. H8-H14-H15=120. H12-H15-H14= 90. C2-C1-H16=137.0513 C1-C3-H16=112.084 C2-C3-H16=147.3484 C4-C1-H16= 94.4277 C2-C4-H16= 82.2945 C4-C3-H16= 92.2626 C5-C1-H16= 94.4277 C2-C5-H16= 82.2945 C5-C3-H16= 92.2626 C5-C4-H16= 63.1609 H6-C1-H16=119.4103 H6-C3-H16=154.2198 H6-C4-H16= 86.2376 C1-H7-H16= 66.3618 C2-H7-H16= 97.7055 H7-C3-H16=106.7367 C4-H16-H7= 97.7055 C5-H7-H16= 71.4939 H8-C1-H16=119.4103 H8-C4-H16=154.2198 H8-C5-H16= 86.2376 H9-C1-H16= 72.3226 C3-H16-H9= 87.7374 C4-H9-H16= 62.1537 C5-H9-H16= 87.7374 H7-H16-H9= 90. H10-C1-H16= 91.0245 H10-C3-H16= 98.6723 H10-C4-H16= 98.6723 C1-H11-H16= 66.3618 C2-H11-H16= 97.7055 H11-C3-H16=106.7367 C4-H11-H16= 71.4939 C5-H16-H11= 97.7055 H6-H11-H16=120. H11-H7-H16= 60. H9-H16-H11=120. H10-H11-H16= 90. H12-C1-H16= 91.0245 H12-C3-H16= 98.6723 H12-C5-H16= 98.6723 H12-H7-H16= 90. H12-H9-H16= 90. H13-C1-H16= 72.3226 C3-H16-H13= 87.7374 C4-H13-H16= 87.7374 C5-H13-H16= 62.1537 H7-H16-H13=120. H8-H13-H16=120. H9-H13-H16= 60. H10-H13-H16= 90. H11-H16-H13= 90. H14-C1-H16=164.6314 H14-C4-H16=103.3501 H14-C5-H16=103.3501 H15-C1-H16=119.4103 H15-C3-H16=154.2198 H15-C5-H16= 86.2376 H15-H7-H16=120. C2-C1-H17= 94.4277 C3-C1-H17=137.0513 C3-C2-H17= 82.2945 C4-C1-H17= 94.4277 C4-C2-H17= 63.1609 C3-C4-H17= 82.2945 C1-C5-H17=112.084 C2-C5-H17= 92.2626 C3-C5-H17=147.3484 C4-C5-H17= 92.2626 H6-C1-H17=119.4103 H6-C2-H17=154.2198 H6-C4-H17= 86.2376 H7-C1-H17=119.4103 H7-C2-H17= 86.2376 H7-C5-H17=154.2198 H8-C1-H17= 72.3226 C2-H8-H17= 62.1537 C4-H8-H17= 87.7374 C5-H17-H8= 87.7374 C1-H9-H17= 66.3618 C2-H17-H9= 97.7055 C3-H9-H17= 97.7055 C4-H9-H17= 71.4939 H9-C5-H17=106.7367 H8-H17-H9= 90. H10-C1-H17=119.4103 H10-C2-H17= 86.2376 H10-C4-H17=154.2198 H10-H8-H17=120. H11-C1-H17=164.6314 H11-C2-H17=103.3501 H11-C4-H17=103.3501 C1-H12-H17= 66.3618 C2-H12-H17= 71.4939 C3-H12-H17= 97.7055 C4-H17-H12= 97.7055 H12-C5-H17=106.7367 H7-H12-H17=120. H8-H17-H12=120. H12-H9-H17= 60. H13-C1-H17= 91.0245 H13-C4-H17= 98.6723 H13-C5-H17= 98.6723 H13-H8-H17= 90. H13-H9-H17= 90. H14-C1-H17= 72.3226 C2-H14-H17= 87.7374 C4-H14-H17= 62.1537 C5-H17-H14= 87.7374 H6-H14-H17=120. H8-H14-H17= 60. H9-H17-H14=120. H12-H17-H14= 90. H15-C1-H17= 91.0245 H15-C2-H17= 98.6723 H15-C5-H17= 98.6723 H15-H12-H17= 90. H15-H14-H17= 90. H16-C1-H17=119.4103 H16-C4-H17= 86.2376 H16-C5-H17=154.2198 H16-H9-H17=120. Stoichiometry C5H12 Framework group TD[O(C),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.893152 0.893152 0.893152 3 6 0 -0.893152 -0.893152 0.893152 4 6 0 -0.893152 0.893152 -0.893152 5 6 0 0.893152 -0.893152 -0.893152 6 1 0 0.296135 1.551949 1.551949 7 1 0 -0.296135 -1.551949 1.551949 8 1 0 -0.296135 1.551949 -1.551949 9 1 0 0.296135 -1.551949 -1.551949 10 1 0 -1.551949 1.551949 -0.296135 11 1 0 -1.551949 -0.296135 1.551949 12 1 0 1.551949 -1.551949 -0.296135 13 1 0 -1.551949 0.296135 -1.551949 14 1 0 1.551949 1.551949 0.296135 15 1 0 1.551949 0.296135 1.551949 16 1 0 -1.551949 -1.551949 0.296135 17 1 0 1.551949 -0.296135 -1.551949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3519715 4.3519715 4.3519715 Isotopes: C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H -1 Leave Link 202 at Mon May 24 18:19:01 2004, MaxMem= 6291456 cpu: 0.1 (Enter /home/mimmo/g98a11/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 5 S 6 1. Exponent= 3047.524880000 Coefficients= 0.001834737 Exponent= 457.369518000 Coefficients= 0.014037323 Exponent= 103.948685000 Coefficients= 0.068842622 Exponent= 29.210155300 Coefficients= 0.232184443 Exponent= 9.286662960 Coefficients= 0.467941348 Exponent= 3.163926960 Coefficients= 0.362311985 SP 3 1. Exponent= 7.868272350 Coefficients= -0.119332420 0.068999067 Exponent= 1.881288540 Coefficients= -0.160854152 0.316423961 Exponent= 0.544249258 Coefficients= 1.143456440 0.744308291 SP 1 1. Exponent= 0.168714478 Coefficients= 1.000000000 1.000000000 D 1 1. Exponent= 0.800000000 Coefficients= 1.000000000 **** Centers: 6 7 8 9 10 11 12 13 14 15 16 17 S 3 1. Exponent= 18.731136960 Coefficients= 0.033494604 Exponent= 2.825394365 Coefficients= 0.234726954 Exponent= 0.640121692 Coefficients= 0.813757326 S 1 1. Exponent= 0.161277759 Coefficients= 1.000000000 P 1 1. Exponent= 1.100000000 Coefficients= 1.000000000 **** There are 34 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of B3 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 130 basis functions 224 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.2946038909 Hartrees. Leave Link 301 at Mon May 24 18:19:01 2004, MaxMem= 6291456 cpu: 0.0 (Enter /home/mimmo/g98a11/l302.exe) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 130 RedAO= T NBF= 34 32 32 32 NBsUse= 130 1.00D-04 NBFU= 34 32 32 32 Leave Link 302 at Mon May 24 18:19:02 2004, MaxMem= 6291456 cpu: 0.5 (Enter /home/mimmo/g98a11/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon May 24 18:19:02 2004, MaxMem= 6291456 cpu: 0.1 (Enter /home/mimmo/g98a11/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (E) (E) (?A) (T2) (?A) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (?B) (?B) (?B) (?B) (?B) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (?A) (?A) (T2) (?A) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (?A) (T2) (T2) (?A) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) Leave Link 401 at Mon May 24 18:19:03 2004, MaxMem= 6291456 cpu: 0.4 (Enter /home/mimmo/g98a11/l502.exe) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. IEnd= 65581 IEndB= 65581 NGot= 6291456 MDV= 6248460 LenX= 6248460 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E=-0.391578441573111D+03 DIIS: error= 2.73D-01 at cycle 1. T= 2820. Gap= 0.681 NK=0 IS= 1 IE= 130 NO(<0.9)= 0 NV(>0.1)= 0 21.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.41D-03 MaxDP=7.68D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.21D-03 CP: 9.44D-01 E=-0.392630943385605D+03 Delta-E= -1.052501812494 DIIS: error= 1.55D-02 at cycle 2. Coeff: 0.567D-01-0.106D+01 T= 2594. Gap= 0.643 NK=0 IS= 1 IE= 130 NO(<0.9)= 0 NV(>0.1)= 0 21.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.13D-03 MaxDP=2.52D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.95D-04 CP: 9.35D-01 1.12D+00 E=-0.392641516002650D+03 Delta-E= -0.010572617044 DIIS: error= 4.52D-03 at cycle 3. Coeff: 0.131D-01-0.237D+00-0.776D+00 T= 2204. Gap= 0.663 NK=0 IS= 1 IE= 130 NO(<0.9)= 0 NV(>0.1)= 0 21.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.83D-04 MaxDP=5.69D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.20D-04 CP: 9.35D-01 1.12D+00 8.22D-01 E=-0.392642802317375D+03 Delta-E= -0.001286314725 DIIS: error= 7.51D-04 at cycle 4. Coeff:-0.344D-02 0.693D-01-0.704D-01-0.995D+00 RMSDP=1.05D-04 MaxDP=1.63D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.59D-05 CP: 9.35D-01 1.13D+00 9.11D-01 1.16D+00 E=-0.392642891957629D+03 Delta-E= -0.000089640254 DIIS: error= 2.00D-04 at cycle 5. Coeff:-0.284D-03 0.539D-02 0.168D-01 0.147D-01-0.104D+01 RMSDP=2.29D-05 MaxDP=3.86D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 8.03D-06 CP: 9.35D-01 1.13D+00 9.22D-01 1.24D+00 1.21D+00 E=-0.392642894565357D+03 Delta-E= -0.000002607728 DIIS: error= 4.00D-05 at cycle 6. Coeff: 0.255D-03-0.538D-02 0.779D-02 0.901D-01-0.109D+00-0.983D+00 RMSDP=7.03D-06 MaxDP=1.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E=-0.392642900707330D+03 Delta-E= -0.000006141973 DIIS: error= 4.67D-06 at cycle 1. RMSDP=7.03D-06 MaxDP=1.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.51D-07 CP: 1.00D+00 E=-0.392642900710760D+03 Delta-E= -0.000000003430 DIIS: error= 1.44D-06 at cycle 2. Coeff: 0.197D-01-0.102D+01 RMSDP=2.44D-07 MaxDP=2.91D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.28D+00 E=-0.392642900711344D+03 Delta-E= -0.000000000584 DIIS: error= 6.92D-07 at cycle 3. Coeff: 0.104D+00-0.944D-01-0.101D+01 RMSDP=1.10D-07 MaxDP=1.35D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.42D+00 1.04D+00 E=-0.392642900710973D+03 Delta-E= 0.000000000371 DIIS: error= 8.04D-08 at cycle 4. Coeff:-0.918D-02 0.449D-01 0.972D-01-0.113D+01 RMSDP=1.76D-08 MaxDP=2.43D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 2.53D-09 CP: 1.00D+00 1.45D+00 1.09D+00 1.25D+00 E=-0.392642900710857D+03 Delta-E= 0.000000000116 DIIS: error= 1.05D-08 at cycle 5. Coeff: 0.231D-03-0.628D-02-0.155D-02 0.172D+00-0.116D+01 RMSDP=1.23D-09 MaxDP=2.23D-08 SCF Done: E(RHF) = -196.348296820 A.U. after 11 cycles Convg = 0.1232D-08 -V/T = 2.0020 S**2 = 0.0000 KE= 1.959621796350D+02 PE=-8.483746940201D+02 EE= 2.597696136742D+02 Leave Link 502 at Mon May 24 18:19:14 2004, MaxMem= 6291456 cpu: 7.1 (Enter /home/mimmo/g98a11/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (?A) (T2) (?A) (A1) (A1) (T2) (T2) (T2) (A1) (?A) (T2) (?A) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (?A) (T2) (?A) (E) (E) (A1) (T1) (T1) (T1) (?A) (T2) (?A) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (?A) (T2) (?A) (?A) (T1) (?A) (?A) (T1) (?A) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (E) (E) (?A) (T2) (?A) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (?A) (T2) (?A) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.23761 -11.21408 -11.21408 -11.21408 -11.21403 Alpha occ. eigenvalues -- -1.09328 -0.92157 -0.92157 -0.92157 -0.73022 Alpha occ. eigenvalues -- -0.60197 -0.60197 -0.60197 -0.54402 -0.54402 Alpha occ. eigenvalues -- -0.50282 -0.50282 -0.50282 -0.45073 -0.45073 Alpha occ. eigenvalues -- -0.45073 Alpha virt. eigenvalues -- 0.20973 0.28383 0.28383 0.28383 0.30792 Alpha virt. eigenvalues -- 0.30792 0.30792 0.32598 0.32598 0.37656 Alpha virt. eigenvalues -- 0.38214 0.38214 0.38214 0.41935 0.41935 Alpha virt. eigenvalues -- 0.41935 0.71356 0.71356 0.71786 0.71786 Alpha virt. eigenvalues -- 0.71786 0.86960 0.86960 0.86960 0.88279 Alpha virt. eigenvalues -- 0.99289 0.99289 0.99289 1.09649 1.09649 Alpha virt. eigenvalues -- 1.09649 1.11255 1.11255 1.11255 1.15866 Alpha virt. eigenvalues -- 1.16247 1.16247 1.16247 1.16917 1.19560 Alpha virt. eigenvalues -- 1.19560 1.21989 1.21989 1.21989 1.55171 Alpha virt. eigenvalues -- 1.55171 1.70724 1.70724 1.70724 1.77864 Alpha virt. eigenvalues -- 1.77864 1.77864 1.93923 2.13021 2.13021 Alpha virt. eigenvalues -- 2.13021 2.13455 2.13455 2.17892 2.17892 Alpha virt. eigenvalues -- 2.17892 2.35305 2.35305 2.35305 2.36009 Alpha virt. eigenvalues -- 2.39360 2.39360 2.39360 2.42597 2.45168 Alpha virt. eigenvalues -- 2.45168 2.45168 2.45886 2.45886 2.57932 Alpha virt. eigenvalues -- 2.57932 2.57932 2.69749 2.69749 2.69749 Alpha virt. eigenvalues -- 2.87947 2.87947 2.96792 2.96792 2.96792 Alpha virt. eigenvalues -- 3.04548 3.06148 3.06148 3.06148 3.17813 Alpha virt. eigenvalues -- 3.17813 3.17813 3.21298 3.21298 3.29847 Alpha virt. eigenvalues -- 3.29847 3.29847 3.47885 3.56222 3.56222 Alpha virt. eigenvalues -- 3.56222 3.79056 3.79056 3.79056 3.79067 Alpha virt. eigenvalues -- 3.79067 3.79067 3.90392 3.90392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033926 0.364835 0.364835 0.364835 0.364835 -0.034852 2 C 0.364835 4.959218 -0.067372 -0.067372 -0.067372 0.396788 3 C 0.364835 -0.067372 4.959218 -0.067372 -0.067372 -0.003849 4 C 0.364835 -0.067372 -0.067372 4.959218 -0.067372 -0.003849 5 C 0.364835 -0.067372 -0.067372 -0.067372 4.959218 0.004558 6 H -0.034852 0.396788 -0.003849 -0.003849 0.004558 0.589165 7 H -0.034852 -0.003849 0.396788 0.004558 -0.003849 0.000072 8 H -0.034852 -0.003849 0.004558 0.396788 -0.003849 0.000072 9 H -0.034852 0.004558 -0.003849 -0.003849 0.396788 -0.000107 10 H -0.034852 -0.003849 -0.003849 0.396788 0.004558 0.001993 11 H -0.034852 -0.003849 0.396788 -0.003849 0.004558 0.001993 12 H -0.034852 -0.003849 -0.003849 0.004558 0.396788 -0.000058 13 H -0.034852 0.004558 -0.003849 0.396788 -0.003849 -0.000058 14 H -0.034852 0.396788 0.004558 -0.003849 -0.003849 -0.029483 15 H -0.034852 0.396788 -0.003849 0.004558 -0.003849 -0.029483 16 H -0.034852 0.004558 0.396788 -0.003849 -0.003849 -0.000058 17 H -0.034852 -0.003849 0.004558 -0.003849 0.396788 -0.000058 7 8 9 10 11 12 1 C -0.034852 -0.034852 -0.034852 -0.034852 -0.034852 -0.034852 2 C -0.003849 -0.003849 0.004558 -0.003849 -0.003849 -0.003849 3 C 0.396788 0.004558 -0.003849 -0.003849 0.396788 -0.003849 4 C 0.004558 0.396788 -0.003849 0.396788 -0.003849 0.004558 5 C -0.003849 -0.003849 0.396788 0.004558 0.004558 0.396788 6 H 0.000072 0.000072 -0.000107 0.001993 0.001993 -0.000058 7 H 0.589165 -0.000107 0.000072 -0.000058 -0.029483 0.001993 8 H -0.000107 0.589165 0.000072 -0.029483 -0.000058 -0.000058 9 H 0.000072 0.000072 0.589165 -0.000058 -0.000058 -0.029483 10 H -0.000058 -0.029483 -0.000058 0.589165 0.001993 -0.000107 11 H -0.029483 -0.000058 -0.000058 0.001993 0.589165 -0.000058 12 H 0.001993 -0.000058 -0.029483 -0.000107 -0.000058 0.589165 13 H -0.000058 -0.029483 0.001993 -0.029483 0.000072 -0.000058 14 H -0.000058 0.001993 -0.000058 0.000072 -0.000058 0.000072 15 H 0.001993 -0.000058 -0.000058 -0.000058 0.000072 0.001993 16 H -0.029483 -0.000058 0.001993 0.000072 -0.029483 0.000072 17 H -0.000058 0.001993 -0.029483 -0.000058 -0.000107 -0.029483 13 14 15 16 17 1 C -0.034852 -0.034852 -0.034852 -0.034852 -0.034852 2 C 0.004558 0.396788 0.396788 0.004558 -0.003849 3 C -0.003849 0.004558 -0.003849 0.396788 0.004558 4 C 0.396788 -0.003849 0.004558 -0.003849 -0.003849 5 C -0.003849 -0.003849 -0.003849 -0.003849 0.396788 6 H -0.000058 -0.029483 -0.029483 -0.000058 -0.000058 7 H -0.000058 -0.000058 0.001993 -0.029483 -0.000058 8 H -0.029483 0.001993 -0.000058 -0.000058 0.001993 9 H 0.001993 -0.000058 -0.000058 0.001993 -0.029483 10 H -0.029483 0.000072 -0.000058 0.000072 -0.000058 11 H 0.000072 -0.000058 0.000072 -0.029483 -0.000107 12 H -0.000058 0.000072 0.001993 0.000072 -0.029483 13 H 0.589165 -0.000058 -0.000107 0.001993 0.000072 14 H -0.000058 0.589165 -0.029483 -0.000107 0.001993 15 H -0.000107 -0.029483 0.589165 -0.000058 0.000072 16 H 0.001993 -0.000107 -0.000058 0.589165 -0.000058 17 H 0.000072 0.001993 0.000072 -0.000058 0.589165 Total atomic charges: 1 1 C -0.075046 2 C -0.302878 3 C -0.302878 4 C -0.302878 5 C -0.302878 6 H 0.107213 7 H 0.107213 8 H 0.107213 9 H 0.107213 10 H 0.107213 11 H 0.107213 12 H 0.107213 13 H 0.107213 14 H 0.107213 15 H 0.107213 16 H 0.107213 17 H 0.107213 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075046 2 C 0.018762 3 C 0.018762 4 C 0.018762 5 C 0.018762 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 494.8236 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -35.6584 YY= -35.6584 ZZ= -35.6584 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.3975 Hexadecapole moment (Debye-Ang**3): XXXX= -233.9699 YYYY= -233.9699 ZZZZ= -233.9699 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.0022 XXZZ= -76.0022 YYZZ= -76.0022 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.962946038909D+02 E-N=-8.483746946555D+02 KE= 1.959621796350D+02 Symmetry A KE= 7.295578971352D+01 Symmetry B1 KE= 4.100212997383D+01 Symmetry B2 KE= 4.100212997383D+01 Symmetry B3 KE= 4.100212997383D+01 Leave Link 601 at Mon May 24 18:19:14 2004, MaxMem= 6291456 cpu: 0.3 (Enter /home/mimmo/g98a11/l9999.exe) Test job not archived. 1\1\GINC-CHPC44\SP\RHF\Gen\C5H12\MIMMO\24-May-2004\0\\#P SCF=TIGHT RHF /GEN 5D 7F TEST\\Neopentane\\0,1\C,0,0.,0.,0.\C,0,0.893151756,-0.89315 1756,0.893151756\C,0,-0.893151756,0.893151756,0.893151756\C,0,0.893151 756,0.893151756,-0.893151756\C,0,-0.893151756,-0.893151756,-0.89315175 6\H,0,1.551948982,-0.296135169,1.551948982\H,0,-1.551948982,0.29613516 9,1.551948982\H,0,1.551948982,0.296135169,-1.551948982\H,0,-1.55194898 2,-0.296135169,-1.551948982\H,0,1.551948982,1.551948982,-0.296135169\H ,0,-0.296135169,1.551948982,1.551948982\H,0,-1.551948982,-1.551948982, -0.296135169\H,0,0.296135169,1.551948982,-1.551948982\H,0,1.551948982, -1.551948982,0.296135169\H,0,0.296135169,-1.551948982,1.551948982\H,0, -1.551948982,1.551948982,0.296135169\H,0,-0.296135169,-1.551948982,-1. 551948982\\Version=x86-Linux-G98RevA.11\HF=-196.3482968\RMSD=1.232e-09 \Dipole=0.,0.,0.\PG=TD [O(C1),4C3(C1),6SGD(H2)]\\@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. Entering Gaussian System, Link 0=g98 Input=neop.com Output=neop.log