Entering Gaussian System, Link 0=g03 Input=input.com Output=/home/ccguser/scratch/wmprice/tempdirs/tempdirGTGePTB/../../wmprice_proj/napthalene4.tg-login1.osc.edu.307189.080930/napthalene4.out Initial command: /usr/local/g03c02/g03/l1.exe /pvfs/pbsjobs/ipf-307189/Gau-6732.inp -scrdir=/pvfs/pbsjobs/ipf-307189/ Entering Link 1 = /usr/local/g03c02/g03/l1.exe PID= 6733. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 30-Sep-2008 ****************************************** %chk=napthalene.chk %nprocshared=1 Will use up to 1 processors via shared memory. %mem=2000MB -------------------------------------------------------------------- #P MP2/6-311g** opt pop=reg gfinput gfprint iop(6/7=3) SCF=direct 5D -------------------------------------------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,8=1,11=9,16=1,24=110,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=3/1; 7/12=2/1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=101,8=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20/3(-8); 2/9=110/2; 6/7=3/1; 99//99; Leave Link 1 at Tue Sep 30 22:07:24 2008, MaxMem= 262144000 cpu: 0.4 (Enter /usr/local/g03c02/g03/l101.exe) ---------------------------- Gaussian Test Job Napthalene ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.24594 -1.40411 -0.00006 C 2.43394 -0.70911 -0.00006 C 2.43394 0.70889 -0.00006 C 1.24594 1.40389 -0.00006 C -0.00006 0.71789 -0.00006 H 1.24194 2.48889 -0.00006 H 3.37794 1.24189 0.00094 H 3.37794 -1.24211 0.00094 H 1.24194 -2.48911 -0.00106 C -1.24606 1.40489 -0.00006 C -2.43406 0.70889 -0.00006 C -2.43406 -0.70911 -0.00006 C -1.24606 -1.40411 -0.00006 H -1.24206 -2.48911 -0.00006 H -3.37706 -1.24211 -0.00006 H -3.37806 1.24189 -0.00006 H -1.24206 2.48989 -0.00006 C -0.00006 -0.71811 -0.00006 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 12 12 12 1 1 1 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 IAtSpn= 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 Leave Link 101 at Tue Sep 30 22:07:26 2008, MaxMem= 262144000 cpu: 0.1 (Enter /usr/local/g03c02/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3764 estimate D2E/DX2 ! ! R2 R(1,9) 1.085 estimate D2E/DX2 ! ! R3 R(1,18) 1.4224 estimate D2E/DX2 ! ! R4 R(2,3) 1.418 estimate D2E/DX2 ! ! R5 R(2,8) 1.0841 estimate D2E/DX2 ! ! R6 R(3,4) 1.3764 estimate D2E/DX2 ! ! R7 R(3,7) 1.0841 estimate D2E/DX2 ! ! R8 R(4,5) 1.4224 estimate D2E/DX2 ! ! R9 R(4,6) 1.085 estimate D2E/DX2 ! ! R10 R(5,10) 1.4228 estimate D2E/DX2 ! ! R11 R(5,18) 1.436 estimate D2E/DX2 ! ! R12 R(10,11) 1.3769 estimate D2E/DX2 ! ! R13 R(10,17) 1.085 estimate D2E/DX2 ! ! R14 R(11,12) 1.418 estimate D2E/DX2 ! ! R15 R(11,16) 1.0841 estimate D2E/DX2 ! ! R16 R(12,13) 1.3764 estimate D2E/DX2 ! ! R17 R(12,15) 1.0832 estimate D2E/DX2 ! ! R18 R(13,14) 1.085 estimate D2E/DX2 ! ! R19 R(13,18) 1.4224 estimate D2E/DX2 ! ! A1 A(2,1,9) 120.5396 estimate D2E/DX2 ! ! A2 A(2,1,18) 120.8361 estimate D2E/DX2 ! ! A3 A(9,1,18) 118.6243 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.3284 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.2218 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.4499 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3284 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.4499 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.2218 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8361 estimate D2E/DX2 ! ! A11 A(3,4,6) 120.5396 estimate D2E/DX2 ! ! A12 A(5,4,6) 118.6243 estimate D2E/DX2 ! ! A13 A(4,5,10) 122.2937 estimate D2E/DX2 ! ! A14 A(4,5,18) 118.8355 estimate D2E/DX2 ! ! A15 A(10,5,18) 118.8708 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.765 estimate D2E/DX2 ! ! A17 A(5,10,17) 118.6595 estimate D2E/DX2 ! ! A18 A(11,10,17) 120.5755 estimate D2E/DX2 ! ! A19 A(10,11,12) 120.3643 estimate D2E/DX2 ! ! A20 A(10,11,16) 120.1858 estimate D2E/DX2 ! ! A21 A(12,11,16) 119.4499 estimate D2E/DX2 ! ! A22 A(11,12,13) 120.3284 estimate D2E/DX2 ! ! A23 A(11,12,15) 119.4759 estimate D2E/DX2 ! ! A24 A(13,12,15) 120.1958 estimate D2E/DX2 ! ! A25 A(12,13,14) 120.5396 estimate D2E/DX2 ! ! A26 A(12,13,18) 120.8361 estimate D2E/DX2 ! ! A27 A(14,13,18) 118.6243 estimate D2E/DX2 ! ! A28 A(1,18,5) 118.8355 estimate D2E/DX2 ! ! A29 A(1,18,13) 122.329 estimate D2E/DX2 ! ! A30 A(5,18,13) 118.8355 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 179.9387 estimate D2E/DX2 ! ! D2 D(9,1,2,8) -0.1225 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(18,1,2,8) 179.9388 estimate D2E/DX2 ! ! D5 D(2,1,18,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,18,13) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,18,5) -179.9398 estimate D2E/DX2 ! ! D8 D(9,1,18,13) 0.0602 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.9393 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9393 estimate D2E/DX2 ! ! D12 D(8,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -179.9388 estimate D2E/DX2 ! ! D16 D(7,3,4,6) 0.0612 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,18) 0.0 estimate D2E/DX2 ! ! D19 D(6,4,5,10) 0.0 estimate D2E/DX2 ! ! D20 D(6,4,5,18) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,10,11) 180.0 estimate D2E/DX2 ! ! D22 D(4,5,10,17) 0.0 estimate D2E/DX2 ! ! D23 D(18,5,10,11) 0.0 estimate D2E/DX2 ! ! D24 D(18,5,10,17) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,18,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,18,13) 180.0 estimate D2E/DX2 ! ! D27 D(10,5,18,1) 180.0 estimate D2E/DX2 ! ! D28 D(10,5,18,13) 0.0 estimate D2E/DX2 ! ! D29 D(5,10,11,12) 0.0 estimate D2E/DX2 ! ! D30 D(5,10,11,16) 180.0 estimate D2E/DX2 ! ! D31 D(17,10,11,12) 180.0 estimate D2E/DX2 ! ! D32 D(17,10,11,16) 0.0 estimate D2E/DX2 ! ! D33 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D34 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D35 D(16,11,12,13) 180.0 estimate D2E/DX2 ! ! D36 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D38 D(11,12,13,18) 0.0 estimate D2E/DX2 ! ! D39 D(15,12,13,14) 0.0 estimate D2E/DX2 ! ! D40 D(15,12,13,18) 180.0 estimate D2E/DX2 ! ! D41 D(12,13,18,1) 180.0 estimate D2E/DX2 ! ! D42 D(12,13,18,5) 0.0 estimate D2E/DX2 ! ! D43 D(14,13,18,1) 0.0 estimate D2E/DX2 ! ! D44 D(14,13,18,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 103 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Sep 30 22:07:27 2008, MaxMem= 262144000 cpu: 0.1 (Enter /usr/local/g03c02/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245944 -1.404111 -0.000056 2 6 0 2.433944 -0.709111 -0.000056 3 6 0 2.433944 0.708889 -0.000056 4 6 0 1.245944 1.403889 -0.000056 5 6 0 -0.000056 0.717889 -0.000056 6 1 0 1.241944 2.488889 -0.000056 7 1 0 3.377944 1.241889 0.000944 8 1 0 3.377944 -1.242111 0.000944 9 1 0 1.241944 -2.489111 -0.001056 10 6 0 -1.246056 1.404889 -0.000056 11 6 0 -2.434056 0.708889 -0.000056 12 6 0 -2.434056 -0.709111 -0.000056 13 6 0 -1.246056 -1.404111 -0.000056 14 1 0 -1.242056 -2.489111 -0.000056 15 1 0 -3.377056 -1.242111 -0.000056 16 1 0 -3.378056 1.241889 -0.000056 17 1 0 -1.242056 2.489889 -0.000056 18 6 0 -0.000056 -0.718111 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376361 0.000000 3 C 2.424070 1.418000 0.000000 4 C 2.808000 2.424070 1.376361 0.000000 5 C 2.460772 2.821469 2.434017 1.422361 0.000000 6 H 3.893002 3.412927 2.142257 1.085007 2.163101 7 H 3.398050 2.167380 1.084078 2.138146 3.418400 8 H 2.138146 1.084078 2.167380 3.398050 3.905443 9 H 1.085008 2.142257 3.412927 3.893002 3.439101 10 C 3.755069 4.243984 3.745239 2.492000 1.422844 11 C 4.243485 5.070320 4.868000 3.745053 2.434017 12 C 3.745053 4.868000 5.070320 4.243485 2.821469 13 C 2.492000 3.745053 4.243485 3.754321 2.460772 14 H 2.714290 4.084284 4.872390 4.620129 3.439101 15 H 4.625838 5.835393 6.129773 5.326673 3.904578 16 H 5.327541 6.130721 5.836389 4.626837 3.418400 17 H 4.620972 4.873046 4.084720 2.714690 2.163920 18 C 1.422361 2.434017 2.821469 2.460772 1.436000 6 7 8 9 10 6 H 0.000000 7 H 2.473359 0.000000 8 H 4.299169 2.484000 0.000000 9 H 4.978000 4.299170 2.473360 0.000000 10 C 2.713890 4.626872 5.328038 4.620972 0.000000 11 C 4.084284 5.836389 6.130721 4.872390 1.376866 12 C 4.872390 6.130721 5.836389 4.084284 2.424941 13 C 4.620129 5.327541 4.626837 2.714290 2.809000 14 H 5.563339 5.938414 4.785333 2.484000 3.894002 15 H 5.937636 7.197241 6.755000 4.784367 3.398201 16 H 4.785333 6.756000 7.198180 5.938414 2.138222 17 H 2.484000 4.785593 5.939042 5.564234 1.085007 18 C 3.439101 3.905443 3.418400 2.163101 2.461635 11 12 13 14 15 11 C 0.000000 12 C 1.418000 0.000000 13 C 2.424070 1.376361 0.000000 14 H 3.412927 2.142257 1.085007 0.000000 15 H 2.166945 1.083207 2.137149 2.472496 0.000000 16 H 1.084078 2.167380 3.398049 4.299169 2.484000 17 H 2.143088 3.413864 3.894002 4.979000 4.299541 18 C 2.821469 2.434017 1.422361 2.163101 3.417412 16 17 18 16 H 0.000000 17 H 2.473863 0.000000 18 C 3.905443 3.440033 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246089 1.404011 -0.000015 2 6 0 -2.434038 0.708923 -0.000015 3 6 0 -2.433933 -0.709077 -0.000015 4 6 0 -1.245881 -1.403989 -0.000015 5 6 0 0.000068 -0.717897 -0.000015 6 1 0 -1.241801 -2.488989 -0.000015 7 1 0 -3.377893 -1.242147 0.000985 8 1 0 -3.378077 1.241853 0.000985 9 1 0 -1.242169 2.489011 -0.001015 10 6 0 1.246119 -1.404805 -0.000015 11 6 0 2.434067 -0.708717 -0.000015 12 6 0 2.433962 0.709283 -0.000015 13 6 0 1.245911 1.404195 -0.000015 14 1 0 1.241831 2.489195 -0.000015 15 1 0 3.376923 1.242353 -0.000015 16 1 0 3.378107 -1.241647 -0.000015 17 1 0 1.242199 -2.489805 -0.000015 18 6 0 -0.000038 0.718103 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1128734 1.2293267 0.8812902 Leave Link 202 at Tue Sep 30 22:07:29 2008, MaxMem= 262144000 cpu: 0.1 (Enter /usr/local/g03c02/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) AO basis set in the form of general basis input: 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6260000000D+00 0.1000000000D+01 **** AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.354767132791 2.653195939485 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.354767132791 2.653195939485 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.354767132791 2.653195939485 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 SP 1 bf 10 - 13 -2.354767132791 2.653195939485 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 5 D 1 bf 14 - 18 -2.354767132791 2.653195939485 -0.000027790090 0.6260000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 19 - 19 -4.599664675686 1.339670305173 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C2 Shell 7 SP 3 bf 20 - 23 -4.599664675686 1.339670305173 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C2 Shell 8 SP 1 bf 24 - 27 -4.599664675686 1.339670305173 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 SP 1 bf 28 - 31 -4.599664675686 1.339670305173 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 10 D 1 bf 32 - 36 -4.599664675686 1.339670305173 -0.000027790090 0.6260000000D+00 0.1000000000D+01 Atom C3 Shell 11 S 6 bf 37 - 37 -4.599466567686 -1.339961345405 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C3 Shell 12 SP 3 bf 38 - 41 -4.599466567686 -1.339961345405 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C3 Shell 13 SP 1 bf 42 - 45 -4.599466567686 -1.339961345405 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 14 SP 1 bf 46 - 49 -4.599466567686 -1.339961345405 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 15 D 1 bf 50 - 54 -4.599466567686 -1.339961345405 -0.000027790090 0.6260000000D+00 0.1000000000D+01 Atom C4 Shell 16 S 6 bf 55 - 55 -2.354374828655 -2.653155030064 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C4 Shell 17 SP 3 bf 56 - 59 -2.354374828655 -2.653155030064 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C4 Shell 18 SP 1 bf 60 - 63 -2.354374828655 -2.653155030064 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 19 SP 1 bf 64 - 67 -2.354374828655 -2.653155030064 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 20 D 1 bf 68 - 72 -2.354374828655 -2.653155030064 -0.000027790090 0.6260000000D+00 0.1000000000D+01 Atom C5 Shell 21 S 6 bf 73 - 73 0.000128087093 -1.356628827762 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C5 Shell 22 SP 3 bf 74 - 77 0.000128087093 -1.356628827762 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C5 Shell 23 SP 1 bf 78 - 81 0.000128087093 -1.356628827762 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 24 SP 1 bf 82 - 85 0.000128087093 -1.356628827762 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 25 D 1 bf 86 - 90 0.000128087093 -1.356628827762 -0.000027790090 0.6260000000D+00 0.1000000000D+01 Atom H6 Shell 26 S 3 bf 91 - 91 -2.346664339386 -4.703507320927 -0.000027790090 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H6 Shell 27 S 1 bf 92 - 92 -2.346664339386 -4.703507320927 -0.000027790090 0.3258400000D+00 0.1000000000D+01 Atom H6 Shell 28 S 1 bf 93 - 93 -2.346664339386 -4.703507320927 -0.000027790090 0.1027410000D+00 0.1000000000D+01 Atom H6 Shell 29 P 1 bf 94 - 96 -2.346664339386 -4.703507320927 -0.000027790090 0.7500000000D+00 0.1000000000D+01 Atom H7 Shell 30 S 3 bf 97 - 97 -6.383293568095 -2.347317257753 0.001861936044 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H7 Shell 31 S 1 bf 98 - 98 -6.383293568095 -2.347317257753 0.001861936044 0.3258400000D+00 0.1000000000D+01 Atom H7 Shell 32 S 1 bf 99 - 99 -6.383293568095 -2.347317257753 0.001861936044 0.1027410000D+00 0.1000000000D+01 Atom H7 Shell 33 P 1 bf 100 - 102 -6.383293568095 -2.347317257753 0.001861936044 0.7500000000D+00 0.1000000000D+01 Atom H8 Shell 34 S 3 bf 103 - 103 -6.383640606369 2.346762446079 0.001861936044 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H8 Shell 35 S 1 bf 104 - 104 -6.383640606369 2.346762446079 0.001861936044 0.3258400000D+00 0.1000000000D+01 Atom H8 Shell 36 S 1 bf 105 - 105 -6.383640606369 2.346762446079 0.001861936044 0.1027410000D+00 0.1000000000D+01 Atom H8 Shell 37 P 1 bf 106 - 108 -6.383640606369 2.346762446079 0.001861936044 0.7500000000D+00 0.1000000000D+01 Atom H9 Shell 38 S 3 bf 109 - 109 -2.347359813029 4.703549348024 -0.001917516224 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H9 Shell 39 S 1 bf 110 - 110 -2.347359813029 4.703549348024 -0.001917516224 0.3258400000D+00 0.1000000000D+01 Atom H9 Shell 40 S 1 bf 111 - 111 -2.347359813029 4.703549348024 -0.001917516224 0.1027410000D+00 0.1000000000D+01 Atom H9 Shell 41 P 1 bf 112 - 114 -2.347359813029 4.703549348024 -0.001917516224 0.7500000000D+00 0.1000000000D+01 Atom C10 Shell 42 S 6 bf 115 - 115 2.354822823917 -2.654696600243 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C10 Shell 43 SP 3 bf 116 - 119 2.354822823917 -2.654696600243 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C10 Shell 44 SP 1 bf 120 - 123 2.354822823917 -2.654696600243 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 45 SP 1 bf 124 - 127 2.354822823917 -2.654696600243 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 46 D 1 bf 128 - 132 2.354822823917 -2.654696600243 -0.000027790090 0.6260000000D+00 0.1000000000D+01 Atom C11 Shell 47 S 6 bf 133 - 133 4.599720227102 -1.339281239802 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C11 Shell 48 SP 3 bf 134 - 137 4.599720227102 -1.339281239802 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C11 Shell 49 SP 1 bf 138 - 141 4.599720227102 -1.339281239802 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 50 SP 1 bf 142 - 145 4.599720227102 -1.339281239802 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 51 D 1 bf 146 - 150 4.599720227102 -1.339281239802 -0.000027790090 0.6260000000D+00 0.1000000000D+01 Atom C12 Shell 52 S 6 bf 151 - 151 4.599522119102 1.340350410776 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C12 Shell 53 SP 3 bf 152 - 155 4.599522119102 1.340350410776 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C12 Shell 54 SP 1 bf 156 - 159 4.599522119102 1.340350410776 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 55 SP 1 bf 160 - 163 4.599522119102 1.340350410776 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 56 D 1 bf 164 - 168 4.599522119102 1.340350410776 -0.000027790090 0.6260000000D+00 0.1000000000D+01 Atom C13 Shell 57 S 6 bf 169 - 169 2.354430380071 2.653544095435 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C13 Shell 58 SP 3 bf 170 - 173 2.354430380071 2.653544095435 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C13 Shell 59 SP 1 bf 174 - 177 2.354430380071 2.653544095435 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 60 SP 1 bf 178 - 181 2.354430380071 2.653544095435 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 61 D 1 bf 182 - 186 2.354430380071 2.653544095435 -0.000027790090 0.6260000000D+00 0.1000000000D+01 Atom H14 Shell 62 S 3 bf 187 - 187 2.346719890803 4.703896386298 -0.000027790090 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H14 Shell 63 S 1 bf 188 - 188 2.346719890803 4.703896386298 -0.000027790090 0.3258400000D+00 0.1000000000D+01 Atom H14 Shell 64 S 1 bf 189 - 189 2.346719890803 4.703896386298 -0.000027790090 0.1027410000D+00 0.1000000000D+01 Atom H14 Shell 65 P 1 bf 190 - 192 2.346719890803 4.703896386298 -0.000027790090 0.7500000000D+00 0.1000000000D+01 Atom H15 Shell 66 S 3 bf 193 - 193 6.381459393383 2.347706183414 -0.000027790090 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H15 Shell 67 S 1 bf 194 - 194 6.381459393383 2.347706183414 -0.000027790090 0.3258400000D+00 0.1000000000D+01 Atom H15 Shell 68 S 1 bf 195 - 195 6.381459393383 2.347706183414 -0.000027790090 0.1027410000D+00 0.1000000000D+01 Atom H15 Shell 69 P 1 bf 196 - 198 6.381459393383 2.347706183414 -0.000027790090 0.7500000000D+00 0.1000000000D+01 Atom H16 Shell 70 S 3 bf 199 - 199 6.383696157786 -2.346373380708 -0.000027790090 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H16 Shell 71 S 1 bf 200 - 200 6.383696157786 -2.346373380708 -0.000027790090 0.3258400000D+00 0.1000000000D+01 Atom H16 Shell 72 S 1 bf 201 - 201 6.383696157786 -2.346373380708 -0.000027790090 0.1027410000D+00 0.1000000000D+01 Atom H16 Shell 73 P 1 bf 202 - 204 6.383696157786 -2.346373380708 -0.000027790090 0.7500000000D+00 0.1000000000D+01 Atom H17 Shell 74 S 3 bf 205 - 205 2.347415504155 -4.705050008782 -0.000027790090 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H17 Shell 75 S 1 bf 206 - 206 2.347415504155 -4.705050008782 -0.000027790090 0.3258400000D+00 0.1000000000D+01 Atom H17 Shell 76 S 1 bf 207 - 207 2.347415504155 -4.705050008782 -0.000027790090 0.1027410000D+00 0.1000000000D+01 Atom H17 Shell 77 P 1 bf 208 - 210 2.347415504155 -4.705050008782 -0.000027790090 0.7500000000D+00 0.1000000000D+01 Atom C18 Shell 78 S 6 bf 211 - 211 -0.000072535677 1.357017893133 -0.000027790090 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C18 Shell 79 SP 3 bf 212 - 215 -0.000072535677 1.357017893133 -0.000027790090 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C18 Shell 80 SP 1 bf 216 - 219 -0.000072535677 1.357017893133 -0.000027790090 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 81 SP 1 bf 220 - 223 -0.000072535677 1.357017893133 -0.000027790090 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 82 D 1 bf 224 - 228 -0.000072535677 1.357017893133 -0.000027790090 0.6260000000D+00 0.1000000000D+01 There are 228 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 228 basis functions, 384 primitive gaussians, 238 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.0520528041 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Sep 30 22:07:32 2008, MaxMem= 262144000 cpu: 0.1 (Enter /usr/local/g03c02/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T NBF= 228 NBsUse= 228 1.00D-06 NBFU= 228 Leave Link 302 at Tue Sep 30 22:07:34 2008, MaxMem= 262144000 cpu: 0.4 (Enter /usr/local/g03c02/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Sep 30 22:07:36 2008, MaxMem= 262144000 cpu: 0.1 (Enter /usr/local/g03c02/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -384.126003169913 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Sep 30 22:07:43 2008, MaxMem= 262144000 cpu: 1.5 (Enter /usr/local/g03c02/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 218207 IEndB= 218207 NGot= 262144000 MDV= 261999316 LenX= 261999316 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= -382.929382913954 DIIS: error= 7.98D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.929382913954 IErMin= 1 ErrMin= 7.98D-02 ErrMax= 7.98D-02 EMaxC= 1.00D-01 BMatC= 7.97D-01 BMatP= 7.97D-01 IDIUse=3 WtCom= 2.02D-01 WtEn= 7.98D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.382 Goal= None Shift= 0.000 GapD= 0.382 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.12D-03 MaxDP=8.15D-02 OVMax= 1.51D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.50D-03 CP: 9.65D-01 E= -383.194212227130 Delta-E= -0.264829313177 Rises=F Damp=T DIIS: error= 3.35D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -383.194212227130 IErMin= 2 ErrMin= 3.35D-02 ErrMax= 3.35D-02 EMaxC= 1.00D-01 BMatC= 1.70D-01 BMatP= 7.97D-01 IDIUse=3 WtCom= 6.65D-01 WtEn= 3.35D-01 Coeff-Com: -0.711D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.473D+00 0.147D+01 Gap= 0.448 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=2.11D-02 DE=-2.65D-01 OVMax= 4.39D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.23D-04 CP: 9.41D-01 1.62D+00 E= -383.430098788832 Delta-E= -0.235886561702 Rises=F Damp=F DIIS: error= 3.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -383.430098788832 IErMin= 3 ErrMin= 3.34D-03 ErrMax= 3.34D-03 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 1.70D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 Coeff-Com: -0.572D-01 0.846D-01 0.973D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.553D-01 0.817D-01 0.974D+00 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=3.72D-03 DE=-2.36D-01 OVMax= 1.42D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.99D-04 CP: 9.37D-01 1.68D+00 1.10D+00 E= -383.431461421341 Delta-E= -0.001362632509 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -383.431461421341 IErMin= 4 ErrMin= 2.13D-03 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: -0.117D-02-0.107D-01 0.234D+00 0.778D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D-02-0.104D-01 0.229D+00 0.783D+00 Gap= 0.374 Goal= None Shift= 0.000 RMSDP=7.63D-05 MaxDP=2.22D-03 DE=-1.36D-03 OVMax= 6.84D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.06D-05 CP: 9.38D-01 1.69D+00 1.16D+00 9.19D-01 E= -383.431690453986 Delta-E= -0.000229032645 Rises=F Damp=F DIIS: error= 9.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -383.431690453986 IErMin= 5 ErrMin= 9.20D-04 ErrMax= 9.20D-04 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03 Coeff-Com: 0.468D-02-0.845D-02-0.622D-01 0.138D+00 0.928D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.463D-02-0.838D-02-0.616D-01 0.137D+00 0.929D+00 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=6.10D-04 DE=-2.29D-04 OVMax= 3.24D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.81D-05 CP: 9.37D-01 1.69D+00 1.17D+00 1.01D+00 1.11D+00 E= -383.431725829267 Delta-E= -0.000035375281 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -383.431725829267 IErMin= 6 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.29D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.103D-02-0.780D-03-0.338D-01-0.471D-01 0.165D+00 0.915D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.103D-02-0.778D-03-0.337D-01-0.470D-01 0.165D+00 0.916D+00 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.66D-04 DE=-3.54D-05 OVMax= 1.32D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 6.62D-06 CP: 9.37D-01 1.69D+00 1.18D+00 1.02D+00 1.26D+00 CP: 1.17D+00 E= -383.431726097517 Delta-E= -0.000000268250 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -383.431726097517 IErMin= 7 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 2.21D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.326D-03 0.765D-03 0.104D-02-0.228D-01-0.769D-01 0.145D+00 Coeff-Com: 0.954D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.325D-03 0.764D-03 0.104D-02-0.228D-01-0.768D-01 0.145D+00 Coeff: 0.954D+00 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=1.41D-04 DE=-2.68D-07 OVMax= 6.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -383.431729491899 Delta-E= -0.000003394382 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -383.431729491899 IErMin= 1 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=1.41D-04 DE=-3.39D-06 OVMax= 2.36D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 E= -383.431729727216 Delta-E= -0.000000235318 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -383.431729727216 IErMin= 2 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 8.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D+00 0.117D+01 Coeff: -0.165D+00 0.117D+01 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=3.46D-05 DE=-2.35D-07 OVMax= 1.55D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 1.09D+00 E= -383.431729800866 Delta-E= -0.000000073649 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -383.431729800866 IErMin= 3 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D+00 0.397D-01 0.111D+01 Coeff: -0.152D+00 0.397D-01 0.111D+01 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=2.14D-05 DE=-7.36D-08 OVMax= 9.88D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 1.11D+00 1.58D+00 E= -383.431729820416 Delta-E= -0.000000019550 Rises=F Damp=F DIIS: error= 7.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -383.431729820416 IErMin= 4 ErrMin= 7.02D-06 ErrMax= 7.02D-06 EMaxC= 1.00D-01 BMatC= 7.61D-10 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-02-0.298D+00 0.255D+00 0.103D+01 Coeff: 0.919D-02-0.298D+00 0.255D+00 0.103D+01 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=1.11D-05 DE=-1.96D-08 OVMax= 5.04D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.10D+00 1.92D+00 1.14D+00 E= -383.431729823315 Delta-E= -0.000000002899 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -383.431729823315 IErMin= 5 ErrMin= 8.15D-07 ErrMax= 8.15D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 7.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-02-0.984D-01 0.533D-01 0.338D+00 0.700D+00 Coeff: 0.690D-02-0.984D-01 0.533D-01 0.338D+00 0.700D+00 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=7.31D-07 DE=-2.90D-09 OVMax= 3.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.10D+00 1.93D+00 1.18D+00 1.02D+00 E= -383.431729823449 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -383.431729823449 IErMin= 6 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 9.86D-13 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.329D-01-0.279D-01-0.114D+00-0.160D-01 0.113D+01 Coeff: -0.113D-02 0.329D-01-0.279D-01-0.114D+00-0.160D-01 0.113D+01 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.65D-07 DE=-1.34D-10 OVMax= 6.34D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 5.91D-09 CP: 1.00D+00 1.10D+00 1.94D+00 1.19D+00 1.09D+00 CP: 1.16D+00 E= -383.431729822155 Delta-E= 0.000000001294 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -383.431729823449 IErMin= 7 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 2.71D-14 BMatP= 9.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03 0.843D-02-0.577D-02-0.288D-01-0.269D-01 0.150D+00 Coeff-Com: 0.903D+00 Coeff: -0.426D-03 0.843D-02-0.577D-02-0.288D-01-0.269D-01 0.150D+00 Coeff: 0.903D+00 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=3.48D-08 DE= 1.29D-09 OVMax= 4.51D-08 Cycle 15 Pass 1 IDiag 1: RMSU= 9.06D-10 CP: 1.00D+00 1.10D+00 1.94D+00 1.19D+00 1.09D+00 CP: 1.20D+00 1.18D+00 E= -383.431729821886 Delta-E= 0.000000000269 Rises=F Damp=F DIIS: error= 4.01D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -383.431729823449 IErMin= 8 ErrMin= 4.01D-09 ErrMax= 4.01D-09 EMaxC= 1.00D-01 BMatC= 1.35D-15 BMatP= 2.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-04-0.899D-03 0.846D-03 0.310D-02-0.323D-03-0.417D-01 Coeff-Com: 0.694D-01 0.970D+00 Coeff: 0.222D-04-0.899D-03 0.846D-03 0.310D-02-0.323D-03-0.417D-01 Coeff: 0.694D-01 0.970D+00 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=9.33D-10 MaxDP=1.55D-08 DE= 2.69D-10 OVMax= 2.40D-08 SCF Done: E(RHF) = -383.431729822 A.U. after 15 cycles Convg = 0.9332D-09 -V/T = 2.0013 S**2 = 0.0000 KE= 3.829476698952D+02 PE=-1.806505654266D+03 EE= 5.830742017451D+02 Leave Link 502 at Tue Sep 30 22:11:57 2008, MaxMem= 262144000 cpu: 165.5 (Enter /usr/local/g03c02/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.21D-04 Largest core mixing into a valence orbital is 4.74D-05 Range of M.O.s used for correlation: 11 228 NBasis= 228 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 218 NOA= 24 NOB= 24 NVA= 194 NVB= 194 **** Warning!!: The largest alpha MO coefficient is 0.25068935D+02 Leave Link 801 at Tue Sep 30 22:12:00 2008, MaxMem= 262144000 cpu: 0.2 (Enter /usr/local/g03c02/g03/l906.exe) Frozen-core derivative calculation, NFC= 10 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 18 MMem= 40 MDisk= 24 MDiskD= 24 W3Min= 1844976 MinDsk= 2465581 NBas6D= 238 NBas2D= 28795 NTT= 28441 LW2= 2040000 MDV= 261992040 MDiskM= 15172 NBas2p= 26459 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 JobTyp=1 Pass 1: I= 11 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7200659313D-01 E2= -0.1822703840D+00 alpha-beta T2 = 0.3661019854D+00 E2= -0.9994299394D+00 beta-beta T2 = 0.7200659313D-01 E2= -0.1822703840D+00 The integrals were generated 1 times. ANorm= 0.1228867435D+01 E2 = -0.1363970707D+01 EUMP2 = -0.38479570052926D+03 Leave Link 906 at Tue Sep 30 22:18:45 2008, MaxMem= 262144000 cpu: 404.0 (Enter /usr/local/g03c02/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTTTTTTTTTTTTTTTTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 262143836 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. 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. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Sep 30 22:22:36 2008, MaxMem= 262144000 cpu: 210.3 (Enter /usr/local/g03c02/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.24594 -11.24495 -11.23796 -11.23789 -11.23768 Alpha occ. eigenvalues -- -11.23759 -11.23661 -11.23655 -11.23581 -11.23579 Alpha occ. eigenvalues -- -1.17336 -1.10749 -1.04906 -1.00681 -0.98042 Alpha occ. eigenvalues -- -0.85337 -0.83521 -0.81020 -0.70709 -0.69805 Alpha occ. eigenvalues -- -0.67679 -0.62378 -0.60963 -0.58368 -0.58339 Alpha occ. eigenvalues -- -0.56469 -0.53013 -0.52397 -0.48885 -0.47633 Alpha occ. eigenvalues -- -0.44635 -0.38406 -0.31728 -0.28802 Alpha virt. eigenvalues -- 0.08720 0.11687 0.15576 0.16768 0.16848 Alpha virt. eigenvalues -- 0.17299 0.19896 0.20201 0.22108 0.24146 Alpha virt. eigenvalues -- 0.26529 0.27120 0.37506 0.38415 0.40641 Alpha virt. eigenvalues -- 0.43184 0.44986 0.45088 0.45695 0.47479 Alpha virt. eigenvalues -- 0.49540 0.50308 0.56048 0.56695 0.57811 Alpha virt. eigenvalues -- 0.58454 0.59344 0.61188 0.61290 0.61549 Alpha virt. eigenvalues -- 0.62628 0.63467 0.64348 0.65792 0.66137 Alpha virt. eigenvalues -- 0.66376 0.67376 0.71354 0.72714 0.73596 Alpha virt. eigenvalues -- 0.74570 0.74879 0.80115 0.80925 0.82003 Alpha virt. eigenvalues -- 0.82416 0.82476 0.83727 0.83779 0.84920 Alpha virt. eigenvalues -- 0.86214 0.88768 0.91543 0.92029 0.93876 Alpha virt. eigenvalues -- 0.95901 1.00754 1.02520 1.04266 1.05900 Alpha virt. eigenvalues -- 1.09290 1.09783 1.11244 1.12879 1.16100 Alpha virt. eigenvalues -- 1.16709 1.17281 1.21191 1.24546 1.24620 Alpha virt. eigenvalues -- 1.27081 1.29404 1.30596 1.31537 1.34344 Alpha virt. eigenvalues -- 1.35338 1.35404 1.39899 1.41229 1.48071 Alpha virt. eigenvalues -- 1.49800 1.56563 1.62565 1.66842 1.69779 Alpha virt. eigenvalues -- 1.71017 1.73289 1.74508 1.76564 1.76763 Alpha virt. eigenvalues -- 1.81497 1.81531 1.83123 1.85171 1.86328 Alpha virt. eigenvalues -- 1.87301 1.88223 1.88477 1.96128 2.00562 Alpha virt. eigenvalues -- 2.00876 2.01425 2.01867 2.03399 2.04416 Alpha virt. eigenvalues -- 2.07899 2.09896 2.15569 2.15723 2.18245 Alpha virt. eigenvalues -- 2.19325 2.19914 2.21603 2.21853 2.22021 Alpha virt. eigenvalues -- 2.22057 2.25827 2.27090 2.33296 2.34904 Alpha virt. eigenvalues -- 2.38007 2.41579 2.43260 2.49935 2.50795 Alpha virt. eigenvalues -- 2.51529 2.51880 2.61365 2.64214 2.68457 Alpha virt. eigenvalues -- 2.69896 2.73355 2.73941 2.75015 2.81344 Alpha virt. eigenvalues -- 2.87208 2.90643 2.91540 2.91839 2.92420 Alpha virt. eigenvalues -- 2.93914 2.94256 2.96873 2.96977 2.99072 Alpha virt. eigenvalues -- 2.99108 2.99203 3.00295 3.02837 3.08904 Alpha virt. eigenvalues -- 3.10280 3.14423 3.14923 3.18718 3.20018 Alpha virt. eigenvalues -- 3.25132 3.25421 3.27786 3.31396 3.32978 Alpha virt. eigenvalues -- 3.42590 3.47107 3.59434 3.62515 3.73112 Alpha virt. eigenvalues -- 3.74539 3.78320 3.80331 3.85338 3.87977 Alpha virt. eigenvalues -- 3.89892 3.90726 3.98662 4.03346 4.06823 Alpha virt. eigenvalues -- 4.41336 4.42373 4.43713 4.44067 4.56981 Alpha virt. eigenvalues -- 4.59839 4.77008 5.24041 5.25683 24.61172 Alpha virt. eigenvalues -- 24.91491 25.02163 25.07992 25.10234 25.15975 Alpha virt. eigenvalues -- 25.27649 25.28160 25.34459 25.34874 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.24594 -11.24495 -11.23796 -11.23789 -11.23768 1 1 C 1S 0.02314 0.02816 -0.08152 0.29555 -0.15474 2 2S 0.01912 0.02328 -0.06751 0.24477 -0.12815 3 2PX 0.00013 0.00014 -0.00001 -0.00002 -0.00004 4 2PY -0.00006 -0.00008 -0.00000 0.00001 -0.00002 5 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 6 3S 0.00037 0.00039 -0.00063 0.00232 -0.00118 7 3PX 0.00009 0.00005 0.00008 -0.00015 0.00009 8 3PY -0.00005 -0.00002 0.00003 -0.00012 0.00009 9 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 10 4S -0.00003 0.00030 0.00018 -0.00015 -0.00018 11 4PX -0.00009 0.00012 -0.00022 0.00023 -0.00002 12 4PY -0.00001 -0.00005 -0.00007 0.00008 0.00015 13 4PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 14 5D 0 0.00001 0.00001 0.00005 -0.00018 0.00010 15 5D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 16 5D-1 0.00000 -0.00000 0.00000 -0.00000 0.00000 17 5D+2 0.00004 0.00007 -0.00000 0.00006 -0.00000 18 5D-2 -0.00006 -0.00002 -0.00003 0.00011 -0.00002 19 2 C 1S 0.00114 0.00225 -0.07011 0.26331 -0.05874 20 2S 0.00094 0.00186 -0.05805 0.21803 -0.04865 21 2PX 0.00000 0.00001 -0.00001 0.00003 -0.00005 22 2PY 0.00001 0.00001 0.00002 -0.00005 -0.00006 23 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 24 3S 0.00002 0.00004 -0.00058 0.00221 -0.00046 25 3PX 0.00002 0.00000 -0.00003 0.00013 -0.00001 26 3PY -0.00000 -0.00001 0.00001 -0.00004 -0.00003 27 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 28 4S -0.00010 -0.00009 -0.00020 0.00007 0.00011 29 4PX -0.00001 -0.00012 -0.00007 0.00003 0.00013 30 4PY -0.00006 0.00003 -0.00007 0.00009 0.00002 31 4PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 32 5D 0 0.00000 0.00001 0.00004 -0.00013 0.00003 33 5D+1 0.00000 -0.00000 0.00000 -0.00000 0.00000 34 5D-1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 35 5D+2 0.00002 0.00003 0.00001 -0.00002 -0.00002 36 5D-2 0.00000 -0.00002 -0.00001 0.00006 -0.00004 37 3 C 1S 0.00122 -0.00216 -0.07425 0.25193 0.08218 38 2S 0.00101 -0.00179 -0.06148 0.20861 0.06805 39 2PX 0.00000 -0.00001 -0.00001 0.00002 0.00004 40 2PY -0.00001 0.00001 -0.00001 0.00006 -0.00005 41 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 42 3S 0.00003 -0.00004 -0.00061 0.00212 0.00066 43 3PX 0.00002 -0.00000 -0.00003 0.00013 0.00003 44 3PY 0.00000 -0.00001 -0.00001 0.00005 -0.00002 45 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 46 4S -0.00010 0.00008 -0.00008 0.00010 -0.00015 47 4PX -0.00001 0.00012 -0.00002 0.00005 -0.00014 48 4PY 0.00006 0.00003 0.00007 -0.00009 0.00003 49 4PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 50 5D 0 0.00000 -0.00001 0.00004 -0.00013 -0.00004 51 5D+1 0.00000 0.00000 0.00000 -0.00000 -0.00000 52 5D-1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 53 5D+2 0.00002 -0.00003 0.00001 -0.00002 0.00002 54 5D-2 0.00000 -0.00002 0.00002 -0.00006 -0.00004 55 4 C 1S 0.02424 -0.02677 -0.09284 0.26591 0.17287 56 2S 0.02004 -0.02214 -0.07688 0.22022 0.14317 57 2PX 0.00014 -0.00014 -0.00001 -0.00003 0.00003 58 2PY 0.00007 -0.00007 0.00000 -0.00000 -0.00002 59 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 60 3S 0.00038 -0.00037 -0.00072 0.00209 0.00133 61 3PX 0.00009 -0.00005 0.00009 -0.00014 -0.00009 62 3PY 0.00005 -0.00002 -0.00005 0.00010 0.00010 63 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 64 4S -0.00002 -0.00030 0.00012 -0.00019 0.00021 65 4PX -0.00009 -0.00012 -0.00015 0.00023 -0.00001 66 4PY 0.00001 -0.00005 -0.00006 -0.00011 0.00013 67 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 68 5D 0 0.00001 -0.00001 0.00006 -0.00016 -0.00011 69 5D+1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 70 5D-1 -0.00000 0.00000 -0.00000 0.00000 0.00000 71 5D+2 0.00004 -0.00007 0.00000 0.00006 0.00001 72 5D-2 0.00006 -0.00002 0.00002 -0.00010 -0.00004 73 5 C 1S 0.40634 -0.38672 -0.01743 -0.02361 0.00716 74 2S 0.33649 -0.32033 -0.01447 -0.01960 0.00594 75 2PX 0.00000 -0.00000 0.00013 -0.00004 -0.00014 76 2PY 0.00012 0.00015 -0.00005 -0.00008 0.00000 77 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00318 -0.00267 0.00000 0.00002 0.00002 79 3PX -0.00000 0.00000 0.00016 -0.00006 -0.00015 80 3PY 0.00013 0.00018 -0.00006 -0.00007 0.00004 81 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 82 4S -0.00001 0.00044 0.00012 -0.00011 -0.00050 83 4PX -0.00000 -0.00000 -0.00013 -0.00001 0.00041 84 4PY -0.00009 -0.00027 0.00033 0.00022 -0.00052 85 4PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 86 5D 0 -0.00025 0.00029 0.00003 0.00004 -0.00001 87 5D+1 -0.00000 0.00000 -0.00000 0.00000 0.00000 88 5D-1 -0.00000 0.00000 -0.00000 0.00000 0.00000 89 5D+2 -0.00003 -0.00015 0.00004 0.00006 -0.00002 90 5D-2 0.00000 -0.00000 -0.00006 0.00002 0.00010 91 6 H 1S 0.00003 -0.00003 -0.00007 0.00021 0.00013 92 2S -0.00003 0.00006 0.00001 -0.00010 -0.00004 93 3S 0.00005 -0.00003 -0.00011 0.00010 0.00012 94 4PX 0.00002 -0.00000 0.00001 -0.00003 -0.00000 95 4PY 0.00001 0.00000 0.00000 -0.00000 -0.00000 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-0.000189 -0.005910 0.547608 -0.000190 0.000017 0.000106 10 C -0.000233 0.000014 -0.000190 4.846059 0.577982 -0.075649 11 C 0.000003 0.000001 0.000017 0.577982 4.863891 0.459640 12 C 0.000001 0.000003 0.000106 -0.075649 0.459640 4.863107 13 C 0.000014 -0.000233 -0.005574 -0.022547 -0.075777 0.578083 14 H -0.000002 -0.000004 0.002246 -0.000874 0.005944 -0.035114 15 H 0.000000 -0.000000 -0.000003 0.006006 -0.041995 0.435843 16 H -0.000000 0.000000 -0.000002 -0.037204 0.435623 -0.041987 17 H -0.000003 -0.000002 0.000010 0.437503 -0.035102 0.005930 18 C -0.000683 0.007102 -0.042991 -0.053397 -0.026728 -0.074247 13 14 15 16 17 18 1 C -0.067352 -0.005567 -0.000233 0.000014 -0.000189 0.453084 2 C 0.004409 0.000106 0.000003 0.000001 0.000017 -0.074233 3 C -0.000405 0.000017 0.000001 0.000003 0.000107 -0.026713 4 C 0.005204 -0.000191 0.000014 -0.000233 -0.005564 -0.053404 5 C -0.053432 0.006924 -0.000683 0.007097 -0.042949 0.501052 6 H -0.000191 0.000010 -0.000002 -0.000004 0.002237 0.006922 7 H 0.000014 -0.000002 0.000000 -0.000000 -0.000003 -0.000683 8 H -0.000233 -0.000004 -0.000000 0.000000 -0.000002 0.007102 9 H -0.005574 0.002246 -0.000003 -0.000002 0.000010 -0.042991 10 C -0.022547 -0.000874 0.006006 -0.037204 0.437503 -0.053397 11 C -0.075777 0.005944 -0.041995 0.435623 -0.035102 -0.026728 12 C 0.578083 -0.035114 0.435843 -0.041987 0.005930 -0.074247 13 C 4.845892 0.437449 -0.037210 0.006019 -0.000879 0.453119 14 H 0.437449 0.547605 -0.005912 -0.000189 0.000034 -0.042982 15 H -0.037210 -0.005912 0.541963 -0.005243 -0.000187 0.007106 16 H 0.006019 -0.000189 -0.005243 0.542107 -0.005891 -0.000679 17 H -0.000879 0.000034 -0.000187 -0.005891 0.547417 0.006911 18 C 0.453119 -0.042982 0.007106 -0.000679 0.006911 5.023435 Mulliken atomic charges: 1 1 C -0.066611 2 C -0.093087 3 C -0.093129 4 C -0.066550 5 C -0.062823 6 H 0.090488 7 H 0.100539 8 H 0.100545 9 H 0.090488 10 C -0.066687 11 C -0.093234 12 C -0.092874 13 C -0.066591 14 H 0.090497 15 H 0.100531 16 H 0.100567 17 H 0.090603 18 C -0.062673 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023877 2 C 0.007459 3 C 0.007410 4 C 0.023938 5 C -0.062823 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.023916 11 C 0.007333 12 C 0.007657 13 C 0.023906 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.062673 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1295.3336 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0003 Z= 0.0007 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9895 YY= -51.2485 ZZ= -65.6147 XY= 0.0021 XZ= -0.0047 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9614 YY= 4.7024 ZZ= -9.6638 XY= 0.0021 XZ= -0.0047 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0086 YYY= -0.0084 ZZZ= 0.0013 XYY= 0.0128 XXY= 0.0127 XXZ= 0.0200 XZZ= -0.0001 YZZ= 0.0044 YYZ= -0.0031 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.0599 YYYY= -475.0228 ZZZZ= -76.3427 XXXY= 0.0449 XXXZ= -0.0654 YYYX= -0.0021 YYYZ= -0.0121 ZZZX= 0.0094 ZZZY= 0.0044 XXYY= -266.1448 XXZZ= -243.6661 YYZZ= -113.3919 XXYZ= -0.0014 YYXZ= 0.0003 ZZXY= 0.0093 N-N= 4.570520528041D+02 E-N=-1.806505653704D+03 KE= 3.829476698952D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.24594 16.01589 2 (A)--O -11.24495 16.02650 3 (A)--O -11.23796 16.01343 4 (A)--O -11.23789 16.01331 5 (A)--O -11.23768 16.01775 6 (A)--O -11.23759 16.01914 7 (A)--O -11.23661 16.02589 8 (A)--O -11.23655 16.02656 9 (A)--O -11.23581 16.03235 10 (A)--O -11.23579 16.03280 11 (A)--O -1.17336 1.43328 12 (A)--O -1.10749 1.46790 13 (A)--O -1.04906 1.53623 14 (A)--O -1.00681 1.57953 15 (A)--O -0.98042 1.57923 16 (A)--O -0.85337 1.46905 17 (A)--O -0.83521 1.49068 18 (A)--O -0.81020 1.29930 19 (A)--O -0.70709 1.41986 20 (A)--O -0.69805 1.02613 21 (A)--O -0.67679 1.20218 22 (A)--O -0.62378 1.21629 23 (A)--O -0.60963 1.32954 24 (A)--O -0.58368 1.47931 25 (A)--O -0.58339 1.21679 26 (A)--O -0.56469 1.29969 27 (A)--O -0.53013 0.84915 28 (A)--O -0.52397 1.32770 29 (A)--O -0.48885 1.53264 30 (A)--O -0.47633 1.41869 31 (A)--O -0.44635 0.92522 32 (A)--O -0.38406 1.00053 33 (A)--O -0.31728 1.06185 34 (A)--O -0.28802 1.08945 35 (A)--V 0.08720 1.16531 36 (A)--V 0.11687 1.20602 37 (A)--V 0.15576 0.47366 38 (A)--V 0.16768 0.46737 39 (A)--V 0.16848 0.45608 40 (A)--V 0.17299 1.13558 41 (A)--V 0.19896 0.49423 42 (A)--V 0.20201 0.47115 43 (A)--V 0.22108 0.52882 44 (A)--V 0.24146 0.58065 45 (A)--V 0.26529 0.55060 46 (A)--V 0.27120 1.30376 47 (A)--V 0.37506 1.13690 48 (A)--V 0.38415 1.35664 49 (A)--V 0.40641 1.10894 50 (A)--V 0.43184 1.20309 51 (A)--V 0.44986 1.07026 52 (A)--V 0.45088 1.44173 53 (A)--V 0.45695 1.26091 54 (A)--V 0.47479 1.25914 55 (A)--V 0.49540 1.07288 56 (A)--V 0.50308 1.31905 57 (A)--V 0.56048 1.23080 58 (A)--V 0.56695 1.23104 59 (A)--V 0.57811 1.44098 60 (A)--V 0.58454 1.61418 61 (A)--V 0.59344 1.25798 62 (A)--V 0.61188 1.37974 63 (A)--V 0.61290 1.81867 64 (A)--V 0.61549 1.44010 65 (A)--V 0.62628 1.33554 66 (A)--V 0.63467 1.77131 67 (A)--V 0.64348 1.78280 68 (A)--V 0.65792 1.54624 69 (A)--V 0.66137 1.40931 70 (A)--V 0.66376 1.34019 71 (A)--V 0.67376 1.77754 72 (A)--V 0.71354 1.77525 73 (A)--V 0.72714 1.60840 74 (A)--V 0.73596 1.56100 75 (A)--V 0.74570 1.69807 76 (A)--V 0.74879 1.54347 77 (A)--V 0.80115 1.88977 78 (A)--V 0.80925 1.72373 79 (A)--V 0.82003 1.73853 80 (A)--V 0.82416 1.69547 81 (A)--V 0.82476 1.91582 82 (A)--V 0.83727 1.88110 83 (A)--V 0.83779 1.60108 84 (A)--V 0.84920 1.51427 85 (A)--V 0.86214 2.14765 86 (A)--V 0.88768 1.70500 87 (A)--V 0.91543 1.65199 88 (A)--V 0.92029 1.91228 89 (A)--V 0.93876 2.46817 90 (A)--V 0.95901 2.23073 91 (A)--V 1.00754 1.83810 92 (A)--V 1.02520 1.78002 93 (A)--V 1.04266 2.80278 94 (A)--V 1.05900 2.79753 95 (A)--V 1.09290 3.34253 96 (A)--V 1.09783 2.91709 97 (A)--V 1.11244 2.20590 98 (A)--V 1.12879 1.97063 99 (A)--V 1.16100 1.81069 100 (A)--V 1.16709 1.86442 101 (A)--V 1.17281 2.17009 102 (A)--V 1.21191 1.91187 103 (A)--V 1.24546 1.99492 104 (A)--V 1.24620 2.28474 105 (A)--V 1.27081 1.90768 106 (A)--V 1.29404 1.98728 107 (A)--V 1.30596 1.94594 108 (A)--V 1.31537 2.14438 109 (A)--V 1.34344 1.97062 110 (A)--V 1.35338 1.99781 111 (A)--V 1.35404 2.40757 112 (A)--V 1.39899 2.09073 113 (A)--V 1.41229 2.07029 114 (A)--V 1.48071 2.64205 115 (A)--V 1.49800 2.30869 116 (A)--V 1.56563 2.26317 117 (A)--V 1.62565 2.30720 118 (A)--V 1.66842 2.37985 119 (A)--V 1.69779 2.55337 120 (A)--V 1.71017 2.45121 121 (A)--V 1.73289 2.62955 122 (A)--V 1.74508 2.35880 123 (A)--V 1.76564 2.47772 124 (A)--V 1.76763 2.68972 125 (A)--V 1.81497 2.38847 126 (A)--V 1.81531 2.48845 127 (A)--V 1.83123 2.66731 128 (A)--V 1.85171 2.78173 129 (A)--V 1.86328 2.54398 130 (A)--V 1.87301 2.54120 131 (A)--V 1.88223 2.74652 132 (A)--V 1.88477 2.68779 133 (A)--V 1.96128 2.67933 134 (A)--V 2.00562 2.50104 135 (A)--V 2.00876 2.82466 136 (A)--V 2.01425 2.93844 137 (A)--V 2.01867 2.54311 138 (A)--V 2.03399 2.70396 139 (A)--V 2.04416 2.57013 140 (A)--V 2.07899 2.82995 141 (A)--V 2.09896 2.91783 142 (A)--V 2.15569 3.15394 143 (A)--V 2.15723 3.21743 144 (A)--V 2.18245 2.95032 145 (A)--V 2.19325 3.10890 146 (A)--V 2.19914 3.11815 147 (A)--V 2.21603 3.18534 148 (A)--V 2.21853 3.29240 149 (A)--V 2.22021 3.16891 150 (A)--V 2.22057 3.36391 151 (A)--V 2.25827 3.00075 152 (A)--V 2.27090 3.66012 153 (A)--V 2.33296 3.05944 154 (A)--V 2.34904 3.65043 155 (A)--V 2.38007 4.08915 156 (A)--V 2.41579 3.91603 157 (A)--V 2.43260 3.08886 158 (A)--V 2.49935 3.23674 159 (A)--V 2.50795 3.27621 160 (A)--V 2.51529 3.84978 161 (A)--V 2.51880 4.06590 162 (A)--V 2.61365 4.51119 163 (A)--V 2.64214 4.41647 164 (A)--V 2.68457 4.24993 165 (A)--V 2.69896 3.56717 166 (A)--V 2.73355 3.51767 167 (A)--V 2.73941 3.95381 168 (A)--V 2.75015 4.34363 169 (A)--V 2.81344 4.45254 170 (A)--V 2.87208 4.08800 171 (A)--V 2.90643 4.04265 172 (A)--V 2.91540 4.07569 173 (A)--V 2.91839 3.86771 174 (A)--V 2.92420 4.08464 175 (A)--V 2.93914 3.88243 176 (A)--V 2.94256 6.36589 177 (A)--V 2.96873 3.92890 178 (A)--V 2.96977 3.95538 179 (A)--V 2.99072 4.10939 180 (A)--V 2.99108 4.18832 181 (A)--V 2.99203 4.25301 182 (A)--V 3.00295 6.33090 183 (A)--V 3.02837 4.26696 184 (A)--V 3.08904 6.23647 185 (A)--V 3.10280 4.56858 186 (A)--V 3.14423 6.24602 187 (A)--V 3.14923 6.31447 188 (A)--V 3.18718 4.77406 189 (A)--V 3.20018 4.99038 190 (A)--V 3.25132 6.41227 191 (A)--V 3.25421 6.45607 192 (A)--V 3.27786 6.45941 193 (A)--V 3.31396 4.86659 194 (A)--V 3.32978 5.12091 195 (A)--V 3.42590 6.40580 196 (A)--V 3.47107 6.57540 197 (A)--V 3.59434 7.17412 198 (A)--V 3.62515 7.28748 199 (A)--V 3.73112 7.25751 200 (A)--V 3.74539 7.27695 201 (A)--V 3.78320 7.12410 202 (A)--V 3.80331 7.36702 203 (A)--V 3.85338 6.18656 204 (A)--V 3.87977 6.96231 205 (A)--V 3.89892 7.00594 206 (A)--V 3.90726 6.99259 207 (A)--V 3.98662 6.65324 208 (A)--V 4.03346 5.99983 209 (A)--V 4.06823 7.19697 210 (A)--V 4.41336 6.89811 211 (A)--V 4.42373 6.98064 212 (A)--V 4.43713 7.06531 213 (A)--V 4.44067 7.00612 214 (A)--V 4.56981 7.34755 215 (A)--V 4.59839 7.25733 216 (A)--V 4.77008 7.43924 217 (A)--V 5.24041 7.86027 218 (A)--V 5.25683 7.88990 219 (A)--V 24.61172 60.28894 220 (A)--V 24.91491 60.40466 221 (A)--V 25.02163 60.44526 222 (A)--V 25.07992 60.45502 223 (A)--V 25.10234 60.46594 224 (A)--V 25.15975 60.43404 225 (A)--V 25.27649 60.52520 226 (A)--V 25.28160 60.51844 227 (A)--V 25.34459 60.50837 228 (A)--V 25.34874 60.52437 Total kinetic energy from orbitals= 3.829476698952D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Sep 30 22:22:42 2008, MaxMem= 262144000 cpu: 1.9 (Enter /usr/local/g03c02/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Sep 30 22:22:44 2008, MaxMem= 262144000 cpu: 0.5 (Enter /usr/local/g03c02/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Sep 30 22:22:46 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Sep 30 22:24:42 2008, MaxMem= 262144000 cpu: 113.5 (Enter /usr/local/g03c02/g03/l716.exe) Use density number 2. Dipole = 2.04556504D-04 2.11560798D-05 2.69779952D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005005985 -0.000966314 -0.000053243 2 6 0.002680313 0.003585412 0.000049582 3 6 0.002692694 -0.003578468 0.000077308 4 6 -0.004989558 0.000945398 -0.000015422 5 6 -0.000190891 -0.001587814 0.000000292 6 1 0.000112345 0.002182206 0.000005156 7 1 0.001347043 0.001217009 -0.000037835 8 1 0.001344568 -0.001218587 -0.000045378 9 1 0.000106914 -0.002182614 0.000046306 10 6 0.004914265 0.000231302 -0.000000177 11 6 -0.002414974 -0.003204676 0.000001894 12 6 -0.002090064 0.003870636 -0.000000133 13 6 0.005048635 -0.000944730 -0.000000672 14 1 -0.000112587 -0.002186239 -0.000000195 15 1 -0.001902422 -0.001459081 0.000000236 16 1 -0.001377790 0.001196908 -0.000000104 17 1 -0.000112024 0.002146588 0.000000077 18 6 -0.000050482 0.001953066 -0.000027693 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048635 RMS 0.002013556 Leave Link 716 at Tue Sep 30 22:24:44 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004695653 RMS 0.001177523 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01732 0.01749 0.01756 0.01974 0.01984 Eigenvalues --- 0.01996 0.02015 0.02100 0.02103 0.02122 Eigenvalues --- 0.02124 0.02157 0.02180 0.02246 0.02262 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22333 0.22795 0.24270 0.24708 0.35396 Eigenvalues --- 0.35396 0.35396 0.35396 0.35506 0.35506 Eigenvalues --- 0.35506 0.35610 0.36227 0.39567 0.40030 Eigenvalues --- 0.40894 0.41611 0.42365 0.42408 0.47830 Eigenvalues --- 0.48040 0.49126 0.491861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.05047407D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00351908 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60094 0.00469 0.00000 0.00965 0.00965 2.61060 R2 2.05037 0.00218 0.00000 0.00616 0.00616 2.05653 R3 2.68787 -0.00040 0.00000 -0.00121 -0.00121 2.68666 R4 2.67963 0.00004 0.00000 0.00062 0.00062 2.68025 R5 2.04861 0.00177 0.00000 0.00498 0.00498 2.05359 R6 2.60094 0.00470 0.00000 0.00965 0.00965 2.61060 R7 2.04861 0.00177 0.00000 0.00498 0.00498 2.05360 R8 2.68787 -0.00039 0.00000 -0.00118 -0.00118 2.68670 R9 2.05037 0.00218 0.00000 0.00616 0.00616 2.05653 R10 2.68879 -0.00074 0.00000 -0.00205 -0.00205 2.68673 R11 2.71365 -0.00047 0.00000 -0.00228 -0.00228 2.71136 R12 2.60190 0.00424 0.00000 0.00871 0.00871 2.61061 R13 2.05037 0.00215 0.00000 0.00606 0.00606 2.05642 R14 2.67963 -0.00002 0.00000 0.00047 0.00047 2.68010 R15 2.04861 0.00179 0.00000 0.00503 0.00503 2.05364 R16 2.60094 0.00469 0.00000 0.00969 0.00969 2.61063 R17 2.04697 0.00237 0.00000 0.00666 0.00666 2.05363 R18 2.05037 0.00219 0.00000 0.00617 0.00617 2.05654 R19 2.68787 -0.00043 0.00000 -0.00123 -0.00122 2.68665 A1 2.10381 0.00004 0.00000 0.00007 0.00007 2.10389 A2 2.10899 -0.00032 0.00000 -0.00162 -0.00162 2.10737 A3 2.07038 0.00028 0.00000 0.00154 0.00154 2.07193 A4 2.10013 -0.00044 0.00000 -0.00064 -0.00064 2.09948 A5 2.09827 -0.00019 0.00000 -0.00223 -0.00223 2.09603 A6 2.08479 0.00063 0.00000 0.00288 0.00288 2.08767 A7 2.10013 -0.00045 0.00000 -0.00069 -0.00069 2.09943 A8 2.08479 0.00063 0.00000 0.00289 0.00289 2.08768 A9 2.09827 -0.00018 0.00000 -0.00219 -0.00219 2.09607 A10 2.10899 -0.00032 0.00000 -0.00163 -0.00163 2.10736 A11 2.10381 0.00004 0.00000 0.00005 0.00005 2.10386 A12 2.07038 0.00028 0.00000 0.00159 0.00159 2.07197 A13 2.13443 -0.00143 0.00000 -0.00412 -0.00412 2.13031 A14 2.07407 0.00077 0.00000 0.00232 0.00232 2.07639 A15 2.07469 0.00067 0.00000 0.00180 0.00180 2.07649 A16 2.10775 -0.00005 0.00000 -0.00058 -0.00058 2.10717 A17 2.07100 0.00015 0.00000 0.00106 0.00106 2.07206 A18 2.10444 -0.00010 0.00000 -0.00048 -0.00048 2.10396 A19 2.10075 -0.00053 0.00000 -0.00115 -0.00115 2.09960 A20 2.09764 -0.00011 0.00000 -0.00176 -0.00176 2.09588 A21 2.08479 0.00064 0.00000 0.00291 0.00291 2.08770 A22 2.10013 -0.00047 0.00000 -0.00068 -0.00068 2.09944 A23 2.08525 0.00057 0.00000 0.00247 0.00247 2.08772 A24 2.09781 -0.00011 0.00000 -0.00179 -0.00179 2.09602 A25 2.10381 0.00006 0.00000 0.00004 0.00004 2.10386 A26 2.10899 -0.00036 0.00000 -0.00163 -0.00163 2.10736 A27 2.07038 0.00030 0.00000 0.00159 0.00159 2.07197 A28 2.07407 0.00077 0.00000 0.00227 0.00227 2.07634 A29 2.13504 -0.00151 0.00000 -0.00451 -0.00451 2.13054 A30 2.07407 0.00073 0.00000 0.00224 0.00224 2.07631 D1 3.14052 0.00002 0.00000 0.00083 0.00083 3.14135 D2 -0.00214 0.00004 0.00000 0.00168 0.00168 -0.00046 D3 0.00000 0.00001 0.00000 0.00022 0.00022 0.00022 D4 3.14053 0.00002 0.00000 0.00107 0.00107 -3.14159 D5 0.00000 -0.00000 0.00000 -0.00019 -0.00019 -0.00019 D6 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D7 -3.14054 -0.00002 0.00000 -0.00079 -0.00079 -3.14133 D8 0.00105 -0.00001 0.00000 -0.00056 -0.00056 0.00049 D9 0.00000 -0.00000 0.00000 -0.00017 -0.00017 -0.00017 D10 3.14053 0.00002 0.00000 0.00099 0.00099 3.14152 D11 -3.14053 -0.00002 0.00000 -0.00102 -0.00102 -3.14155 D12 0.00000 0.00000 0.00000 0.00015 0.00015 0.00015 D13 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D14 3.14159 0.00000 0.00000 0.00024 0.00024 -3.14135 D15 -3.14053 -0.00002 0.00000 -0.00107 -0.00107 3.14159 D16 0.00107 -0.00002 0.00000 -0.00093 -0.00093 0.00014 D17 3.14159 -0.00000 0.00000 -0.00007 -0.00007 3.14152 D18 0.00000 -0.00000 0.00000 -0.00008 -0.00008 -0.00008 D19 0.00000 -0.00000 0.00000 -0.00021 -0.00021 -0.00021 D20 3.14159 -0.00000 0.00000 -0.00022 -0.00022 3.14138 D21 3.14159 0.00000 0.00000 0.00008 0.00008 -3.14152 D22 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D23 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D24 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D25 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D26 3.14159 -0.00000 0.00000 -0.00011 -0.00011 3.14149 D27 3.14159 0.00000 0.00000 0.00011 0.00011 -3.14148 D28 0.00000 -0.00000 0.00000 -0.00011 -0.00011 -0.00011 D29 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D30 3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14156 D31 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D32 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D33 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D34 3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D35 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D37 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D38 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D39 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D40 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D41 3.14159 -0.00000 0.00000 -0.00015 -0.00015 3.14144 D42 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 D43 0.00000 -0.00000 0.00000 -0.00015 -0.00015 -0.00015 D44 3.14159 0.00000 0.00000 0.00009 0.00009 -3.14151 Item Value Threshold Converged? Maximum Force 0.004696 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.009981 0.001800 NO RMS Displacement 0.003519 0.001200 NO Predicted change in Energy=-1.526405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Sep 30 22:24:50 2008, MaxMem= 262144000 cpu: 0.1 (Enter /usr/local/g03c02/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243878 -1.405975 0.000045 2 6 0 2.436734 -0.709163 0.000126 3 6 0 2.436731 0.709164 0.000295 4 6 0 1.243838 1.405915 0.000174 5 6 0 -0.000018 0.717319 0.000006 6 1 0 1.239019 2.494171 0.000076 7 1 0 3.381482 1.246191 0.000422 8 1 0 3.381488 -1.246179 0.000262 9 1 0 1.239087 -2.494232 -0.000310 10 6 0 -1.243833 1.406027 -0.000035 11 6 0 -2.436657 0.709144 -0.000110 12 6 0 -2.436750 -0.709105 -0.000171 13 6 0 -1.243895 -1.405959 -0.000170 14 1 0 -1.239163 -2.494221 -0.000195 15 1 0 -3.381528 -1.246117 -0.000205 16 1 0 -3.381384 1.246263 -0.000114 17 1 0 -1.239020 2.494229 0.000040 18 6 0 -0.000008 -0.717473 -0.000135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381468 0.000000 3 C 2.428314 1.418326 0.000000 4 C 2.811890 2.428282 1.381470 0.000000 5 C 2.460824 2.823581 2.436763 1.421739 0.000000 6 H 3.900149 3.419922 2.149596 1.088266 2.166199 7 H 3.406367 2.171625 1.086716 2.143603 3.422608 8 H 2.143575 1.086714 2.171619 3.406340 3.910231 9 H 1.088267 2.149612 3.419955 3.900150 3.442301 10 C 3.754472 4.245068 3.745955 2.487671 1.421758 11 C 4.245005 5.075582 4.873388 3.745868 2.436653 12 C 3.746018 4.873484 5.075658 4.245001 2.823535 13 C 2.487772 3.746005 4.245086 3.754391 2.460800 14 H 2.711046 4.086399 4.875846 4.623457 3.442306 15 H 4.628167 5.842987 6.138018 5.331724 3.910203 16 H 5.331736 6.137930 5.842854 4.627976 3.422487 17 H 4.623459 4.875745 4.086271 2.710906 2.166226 18 C 1.421719 2.436756 2.823648 2.460879 1.434792 6 7 8 9 10 6 H 0.000000 7 H 2.479435 0.000000 8 H 4.310497 2.492370 0.000000 9 H 4.988402 4.310524 2.479420 0.000000 10 C 2.710833 4.628076 5.331772 4.623517 0.000000 11 C 4.086186 5.842872 6.137923 4.875727 1.381475 12 C 4.875680 6.137997 5.842974 4.086374 2.428340 13 C 4.623405 5.331792 4.628142 2.711002 2.811986 14 H 5.570049 5.944834 4.786234 2.478250 3.900251 15 H 5.944679 7.207628 6.763017 4.786217 3.406406 16 H 4.785959 6.762866 7.207545 5.944750 2.143513 17 H 2.478039 4.786088 5.944724 5.570077 1.088213 18 C 3.442360 3.910300 3.422579 2.166155 2.460966 11 12 13 14 15 11 C 0.000000 12 C 1.418250 0.000000 13 C 2.428239 1.381488 0.000000 14 H 3.419874 2.149617 1.088272 0.000000 15 H 2.171596 1.086732 2.143601 2.479413 0.000000 16 H 1.086741 2.171589 3.406338 4.310491 2.492380 17 H 2.149619 3.419928 3.900191 4.988450 4.310514 18 C 2.823561 2.436757 1.421713 2.166181 3.422594 16 17 18 16 H 0.000000 17 H 2.479344 0.000000 18 C 3.910239 3.442409 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243888 -1.405956 -0.000043 2 6 0 -2.436739 -0.709134 -0.000124 3 6 0 -2.436724 0.709192 -0.000293 4 6 0 -1.243824 1.405934 -0.000173 5 6 0 0.000026 0.717327 -0.000004 6 1 0 -1.238996 2.494189 -0.000074 7 1 0 -3.381470 1.246228 -0.000420 8 1 0 -3.381498 -1.246142 -0.000260 9 1 0 -1.239107 -2.494213 0.000312 10 6 0 1.243847 1.406024 0.000037 11 6 0 2.436665 0.709131 0.000112 12 6 0 2.436745 -0.709118 0.000173 13 6 0 1.243884 -1.405962 0.000172 14 1 0 1.239143 -2.494224 0.000197 15 1 0 3.381519 -1.246138 0.000206 16 1 0 3.381396 1.246241 0.000116 17 1 0 1.239043 2.494226 -0.000038 18 6 0 0.000003 -0.717465 0.000137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1059373 1.2279768 0.8800403 Leave Link 202 at Tue Sep 30 22:24:51 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) There are 228 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 228 basis functions, 384 primitive gaussians, 238 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5965663486 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Sep 30 22:24:53 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T NBF= 228 NBsUse= 228 1.00D-06 NBFU= 228 Leave Link 302 at Tue Sep 30 22:24:56 2008, MaxMem= 262144000 cpu: 0.4 (Enter /usr/local/g03c02/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Sep 30 22:24:57 2008, MaxMem= 262144000 cpu: 0.1 (Enter /usr/local/g03c02/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Sep 30 22:25:05 2008, MaxMem= 262144000 cpu: 0.2 (Enter /usr/local/g03c02/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 218207 IEndB= 218207 NGot= 262144000 MDV= 261999316 LenX= 261999316 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 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= -371.616987622226 DIIS: error= 1.60D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -371.616987622226 IErMin= 1 ErrMin= 1.60D-01 ErrMax= 1.60D-01 EMaxC= 1.00D-01 BMatC= 3.36D+00 BMatP= 3.36D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.493 Goal= None Shift= 0.000 GapD= 0.493 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.65D-02 MaxDP=4.24D-01 OVMax= 9.40D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.05D-03 CP: 6.82D-01 E= -376.439461031610 Delta-E= -4.822473409384 Rises=F Damp=T DIIS: error= 9.38D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -376.439461031610 IErMin= 2 ErrMin= 9.38D-02 ErrMax= 9.38D-02 EMaxC= 1.00D-01 BMatC= 1.11D+00 BMatP= 3.36D+00 IDIUse=3 WtCom= 6.17D-02 WtEn= 9.38D-01 Coeff-Com: -0.110D+01 0.210D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.676D-01 0.107D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=8.76D-03 MaxDP=2.20D-01 DE=-4.82D+00 OVMax= 1.37D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-03 CP: 3.36D-01 1.90D+00 E= -383.356347125256 Delta-E= -6.916886093646 Rises=F Damp=F DIIS: error= 1.67D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -383.356347125256 IErMin= 3 ErrMin= 1.67D-02 ErrMax= 1.67D-02 EMaxC= 1.00D-01 BMatC= 4.83D-02 BMatP= 1.11D+00 IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01 Coeff-Com: 0.163D+00-0.416D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.136D+00-0.347D+00 0.121D+01 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=4.11D-02 DE=-6.92D+00 OVMax= 6.53D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-03 CP: 3.17D-01 1.84D+00 1.37D+00 E= -383.425601827977 Delta-E= -0.069254702721 Rises=F Damp=F DIIS: error= 5.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -383.425601827977 IErMin= 4 ErrMin= 5.91D-03 ErrMax= 5.91D-03 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 4.83D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.91D-02 Coeff-Com: 0.754D-01-0.161D+00 0.130D+00 0.955D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.709D-01-0.152D+00 0.123D+00 0.958D+00 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=4.36D-04 MaxDP=7.20D-03 DE=-6.93D-02 OVMax= 1.97D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.40D-04 CP: 3.14D-01 1.82D+00 1.48D+00 1.03D+00 E= -383.429909529806 Delta-E= -0.004307701829 Rises=F Damp=F DIIS: error= 2.92D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -383.429909529806 IErMin= 5 ErrMin= 2.92D-03 ErrMax= 2.92D-03 EMaxC= 1.00D-01 BMatC= 5.58D-04 BMatP= 3.42D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02 Coeff-Com: -0.220D-03 0.686D-03-0.483D-01 0.267D+00 0.781D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.214D-03 0.666D-03-0.469D-01 0.259D+00 0.788D+00 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=2.80D-03 DE=-4.31D-03 OVMax= 7.68D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.23D-05 CP: 3.14D-01 1.82D+00 1.50D+00 1.10D+00 1.01D+00 E= -383.430594920193 Delta-E= -0.000685390387 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -383.430594920193 IErMin= 6 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 5.58D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: -0.472D-02 0.992D-02-0.803D-02-0.698D-01 0.237D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.469D-02 0.987D-02-0.799D-02-0.694D-01 0.236D-01 0.105D+01 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=5.15D-05 MaxDP=1.20D-03 DE=-6.85D-04 OVMax= 2.14D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 3.14D-01 1.82D+00 1.50D+00 1.11D+00 1.12D+00 CP: 1.22D+00 E= -383.430652669681 Delta-E= -0.000057749488 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -383.430652669681 IErMin= 7 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.103D-02-0.207D-02 0.435D-02-0.992D-02-0.540D-01-0.178D+00 Coeff-Com: 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.103D-02-0.207D-02 0.434D-02-0.990D-02-0.539D-01-0.178D+00 Coeff: 0.124D+01 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=3.53D-04 DE=-5.77D-05 OVMax= 1.36D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.15D-06 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.15D+00 CP: 1.32D+00 1.46D+00 E= -383.430659387306 Delta-E= -0.000006717625 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -383.430659387306 IErMin= 8 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.621D-03 0.161D-03 0.468D-02 0.138D-01-0.139D-01 Coeff-Com: -0.353D+00 0.135D+01 Coeff: 0.294D-03-0.621D-03 0.161D-03 0.468D-02 0.138D-01-0.139D-01 Coeff: -0.353D+00 0.135D+01 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=7.15D-05 DE=-6.72D-06 OVMax= 3.76D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.15D+00 CP: 1.33D+00 1.61D+00 1.55D+00 E= -383.430659881363 Delta-E= -0.000000494057 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -383.430659881363 IErMin= 9 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04 0.255D-04-0.238D-03 0.121D-02 0.738D-02 0.158D-01 Coeff-Com: -0.157D+00 0.293D+00 0.840D+00 Coeff: -0.144D-04 0.255D-04-0.238D-03 0.121D-02 0.738D-02 0.158D-01 Coeff: -0.157D+00 0.293D+00 0.840D+00 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=1.32D-05 DE=-4.94D-07 OVMax= 5.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.15D+00 CP: 1.33D+00 1.61D+00 1.62D+00 1.08D+00 E= -383.430659906265 Delta-E= -0.000000024902 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -383.430659906265 IErMin=10 ErrMin= 4.17D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-05 0.135D-04 0.754D-04-0.646D-03-0.234D-02-0.129D-02 Coeff-Com: 0.549D-01-0.194D+00-0.376D-01 0.118D+01 Coeff: -0.729D-05 0.135D-04 0.754D-04-0.646D-03-0.234D-02-0.129D-02 Coeff: 0.549D-01-0.194D+00-0.376D-01 0.118D+01 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=5.90D-06 DE=-2.49D-08 OVMax= 2.47D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.15D+00 CP: 1.33D+00 1.61D+00 1.64D+00 1.23D+00 1.30D+00 E= -383.430659910106 Delta-E= -0.000000003841 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -383.430659910106 IErMin=11 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-05-0.973D-05 0.800D-05 0.255D-05-0.403D-04-0.579D-03 Coeff-Com: 0.488D-03 0.116D-01-0.297D-01-0.161D+00 0.118D+01 Coeff: 0.520D-05-0.973D-05 0.800D-05 0.255D-05-0.403D-04-0.579D-03 Coeff: 0.488D-03 0.116D-01-0.297D-01-0.161D+00 0.118D+01 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=1.62D-06 DE=-3.84D-09 OVMax= 6.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.15D+00 CP: 1.33D+00 1.61D+00 1.64D+00 1.25D+00 1.38D+00 CP: 1.36D+00 E= -383.430659910388 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -383.430659910388 IErMin=12 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 3.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-06-0.190D-06-0.469D-05 0.370D-04 0.139D-03 0.149D-03 Coeff-Com: -0.315D-02 0.976D-02 0.575D-02-0.454D-01-0.185D+00 0.122D+01 Coeff: 0.102D-06-0.190D-06-0.469D-05 0.370D-04 0.139D-03 0.149D-03 Coeff: -0.315D-02 0.976D-02 0.575D-02-0.454D-01-0.185D+00 0.122D+01 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=5.19D-07 DE=-2.82D-10 OVMax= 2.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.42D-09 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.15D+00 CP: 1.33D+00 1.61D+00 1.64D+00 1.25D+00 1.39D+00 CP: 1.46D+00 1.45D+00 E= -383.430659910296 Delta-E= 0.000000000092 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -383.430659910388 IErMin=13 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-06 0.673D-06-0.371D-06-0.141D-05-0.669D-05 0.201D-04 Coeff-Com: 0.148D-03-0.115D-02 0.663D-03 0.127D-01-0.424D-01-0.171D+00 Coeff-Com: 0.120D+01 Coeff: -0.356D-06 0.673D-06-0.371D-06-0.141D-05-0.669D-05 0.201D-04 Coeff: 0.148D-03-0.115D-02 0.663D-03 0.127D-01-0.424D-01-0.171D+00 Coeff: 0.120D+01 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=7.35D-09 MaxDP=1.86D-07 DE= 9.23D-11 OVMax= 8.75D-07 SCF Done: E(RHF) = -383.430659910 A.U. after 13 cycles Convg = 0.7348D-08 -V/T = 2.0015 S**2 = 0.0000 KE= 3.828642587694D+02 PE=-1.805517494712D+03 EE= 5.826260096835D+02 Leave Link 502 at Tue Sep 30 22:29:44 2008, MaxMem= 262144000 cpu: 185.2 (Enter /usr/local/g03c02/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.22D-04 Largest core mixing into a valence orbital is 4.75D-05 Range of M.O.s used for correlation: 11 228 NBasis= 228 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 218 NOA= 24 NOB= 24 NVA= 194 NVB= 194 **** Warning!!: The largest alpha MO coefficient is 0.25059816D+02 Leave Link 801 at Tue Sep 30 22:29:47 2008, MaxMem= 262144000 cpu: 0.2 (Enter /usr/local/g03c02/g03/l906.exe) Frozen-core derivative calculation, NFC= 10 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 18 MMem= 40 MDisk= 24 MDiskD= 24 W3Min= 1844976 MinDsk= 2465581 NBas6D= 238 NBas2D= 28795 NTT= 28441 LW2= 2040000 MDV= 261992040 MDiskM= 15172 NBas2p= 26459 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 JobTyp=1 Pass 1: I= 11 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7222001981D-01 E2= -0.1824120239D+00 alpha-beta T2 = 0.3673117775D+00 E2= -0.1000374955D+01 beta-beta T2 = 0.7222001981D-01 E2= -0.1824120239D+00 The integrals were generated 1 times. ANorm= 0.1229533170D+01 E2 = -0.1365199002D+01 EUMP2 = -0.38479585891266D+03 Leave Link 906 at Tue Sep 30 22:36:34 2008, MaxMem= 262144000 cpu: 404.8 (Enter /usr/local/g03c02/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTTTTTTTTTTTTTTTTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 262143836 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. 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. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Sep 30 22:40:17 2008, MaxMem= 262144000 cpu: 206.0 (Enter /usr/local/g03c02/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Sep 30 22:40:19 2008, MaxMem= 262144000 cpu: 0.5 (Enter /usr/local/g03c02/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Sep 30 22:40:20 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Sep 30 22:42:16 2008, MaxMem= 262144000 cpu: 114.1 (Enter /usr/local/g03c02/g03/l716.exe) Use density number 2. Dipole = 1.52877187D-05 6.57157228D-05 3.89319841D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678651 -0.000337187 -0.000014772 2 6 0.000412715 0.001017678 0.000006294 3 6 0.000406391 -0.001021414 0.000005025 4 6 -0.000671997 0.000316525 -0.000019684 5 6 0.000007922 -0.000050272 0.000017881 6 1 0.000160914 -0.000148365 0.000008860 7 1 -0.000163187 0.000122976 -0.000001879 8 1 -0.000161298 -0.000123631 -0.000003000 9 1 0.000165897 0.000148241 0.000010227 10 6 0.000697421 0.000223534 -0.000006649 11 6 -0.000452774 -0.000924842 0.000003289 12 6 -0.000396542 0.000959422 -0.000005527 13 6 0.000665089 -0.000339526 0.000005049 14 1 -0.000162327 0.000151273 -0.000001493 15 1 0.000171892 -0.000113890 0.000000571 16 1 0.000168192 0.000106990 -0.000000364 17 1 -0.000161631 -0.000117550 0.000000517 18 6 -0.000008025 0.000130039 -0.000004345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021414 RMS 0.000363759 Leave Link 716 at Tue Sep 30 22:42:17 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000696540 RMS 0.000153725 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.04D+00 RLast= 2.78D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01732 0.01749 0.01756 0.01974 0.01984 Eigenvalues --- 0.01996 0.02015 0.02099 0.02103 0.02121 Eigenvalues --- 0.02123 0.02157 0.02180 0.02245 0.02262 Eigenvalues --- 0.15393 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.21996 0.22000 Eigenvalues --- 0.22332 0.22728 0.24271 0.24706 0.35393 Eigenvalues --- 0.35396 0.35396 0.35459 0.35506 0.35506 Eigenvalues --- 0.35581 0.36064 0.36639 0.39569 0.40031 Eigenvalues --- 0.40888 0.41355 0.42161 0.42382 0.47817 Eigenvalues --- 0.48030 0.48342 0.491811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.16438690D-06. Quartic linear search produced a step of 0.04452. Iteration 1 RMS(Cart)= 0.00057720 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 0.00031 0.00043 0.00046 0.00089 2.61148 R2 2.05653 -0.00015 0.00027 -0.00057 -0.00029 2.05624 R3 2.68666 -0.00024 -0.00005 -0.00056 -0.00061 2.68604 R4 2.68025 -0.00070 0.00003 -0.00171 -0.00169 2.67856 R5 2.05359 -0.00008 0.00022 -0.00034 -0.00011 2.05348 R6 2.61060 0.00032 0.00043 0.00046 0.00089 2.61149 R7 2.05360 -0.00008 0.00022 -0.00034 -0.00012 2.05348 R8 2.68670 -0.00025 -0.00005 -0.00059 -0.00064 2.68605 R9 2.05653 -0.00015 0.00027 -0.00057 -0.00029 2.05623 R10 2.68673 -0.00026 -0.00009 -0.00061 -0.00070 2.68603 R11 2.71136 -0.00015 -0.00010 -0.00034 -0.00044 2.71092 R12 2.61061 0.00032 0.00039 0.00049 0.00088 2.61149 R13 2.05642 -0.00012 0.00027 -0.00047 -0.00020 2.05622 R14 2.68010 -0.00065 0.00002 -0.00159 -0.00157 2.67853 R15 2.05364 -0.00009 0.00022 -0.00038 -0.00015 2.05349 R16 2.61063 0.00030 0.00043 0.00044 0.00087 2.61151 R17 2.05363 -0.00009 0.00030 -0.00041 -0.00011 2.05351 R18 2.05654 -0.00015 0.00027 -0.00058 -0.00030 2.05624 R19 2.68665 -0.00023 -0.00005 -0.00056 -0.00061 2.68604 A1 2.10389 -0.00015 0.00000 -0.00100 -0.00100 2.10288 A2 2.10737 -0.00005 -0.00007 -0.00018 -0.00025 2.10712 A3 2.07193 0.00019 0.00007 0.00118 0.00125 2.07318 A4 2.09948 0.00002 -0.00003 0.00011 0.00008 2.09956 A5 2.09603 -0.00020 -0.00010 -0.00126 -0.00136 2.09467 A6 2.08767 0.00018 0.00013 0.00115 0.00128 2.08895 A7 2.09943 0.00003 -0.00003 0.00014 0.00011 2.09955 A8 2.08768 0.00018 0.00013 0.00114 0.00126 2.08894 A9 2.09607 -0.00021 -0.00010 -0.00128 -0.00138 2.09470 A10 2.10736 -0.00004 -0.00007 -0.00017 -0.00024 2.10712 A11 2.10386 -0.00014 0.00000 -0.00098 -0.00097 2.10288 A12 2.07197 0.00019 0.00007 0.00114 0.00121 2.07318 A13 2.13031 -0.00002 -0.00018 0.00001 -0.00017 2.13013 A14 2.07639 0.00002 0.00010 0.00003 0.00013 2.07652 A15 2.07649 0.00000 0.00008 -0.00004 0.00004 2.07653 A16 2.10717 -0.00001 -0.00003 -0.00003 -0.00006 2.10711 A17 2.07206 0.00017 0.00005 0.00108 0.00113 2.07319 A18 2.10396 -0.00016 -0.00002 -0.00105 -0.00107 2.10289 A19 2.09960 -0.00001 -0.00005 0.00001 -0.00004 2.09956 A20 2.09588 -0.00018 -0.00008 -0.00114 -0.00122 2.09466 A21 2.08770 0.00018 0.00013 0.00113 0.00126 2.08896 A22 2.09944 0.00002 -0.00003 0.00015 0.00011 2.09956 A23 2.08772 0.00018 0.00011 0.00112 0.00123 2.08895 A24 2.09602 -0.00020 -0.00008 -0.00126 -0.00134 2.09468 A25 2.10386 -0.00014 0.00000 -0.00098 -0.00098 2.10288 A26 2.10736 -0.00004 -0.00007 -0.00017 -0.00024 2.10711 A27 2.07197 0.00019 0.00007 0.00116 0.00123 2.07320 A28 2.07634 0.00003 0.00010 0.00007 0.00017 2.07650 A29 2.13054 -0.00006 -0.00020 -0.00016 -0.00036 2.13018 A30 2.07631 0.00003 0.00010 0.00009 0.00019 2.07650 D1 3.14135 0.00000 0.00004 0.00018 0.00022 3.14157 D2 -0.00046 0.00000 0.00007 0.00021 0.00028 -0.00017 D3 0.00022 -0.00000 0.00001 -0.00005 -0.00004 0.00018 D4 -3.14159 -0.00000 0.00005 -0.00002 0.00003 -3.14157 D5 -0.00019 -0.00000 -0.00001 -0.00003 -0.00004 -0.00023 D6 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14153 D7 -3.14133 -0.00001 -0.00004 -0.00026 -0.00029 3.14156 D8 0.00049 -0.00000 -0.00002 -0.00021 -0.00024 0.00025 D9 -0.00017 0.00000 -0.00001 0.00003 0.00002 -0.00015 D10 3.14152 0.00000 0.00004 0.00002 0.00006 3.14158 D11 -3.14155 -0.00000 -0.00005 0.00001 -0.00004 -3.14159 D12 0.00015 -0.00000 0.00001 -0.00001 -0.00000 0.00014 D13 0.00010 0.00000 0.00000 0.00006 0.00007 0.00017 D14 -3.14135 -0.00000 0.00001 -0.00020 -0.00019 -3.14154 D15 3.14159 0.00000 -0.00005 0.00008 0.00003 -3.14156 D16 0.00014 -0.00000 -0.00004 -0.00018 -0.00022 -0.00008 D17 3.14152 0.00000 -0.00000 0.00003 0.00003 3.14155 D18 -0.00008 -0.00000 -0.00000 -0.00014 -0.00014 -0.00022 D19 -0.00021 0.00001 -0.00001 0.00029 0.00028 0.00007 D20 3.14138 0.00000 -0.00001 0.00012 0.00011 3.14148 D21 -3.14152 -0.00000 0.00000 -0.00010 -0.00010 3.14157 D22 0.00003 -0.00000 0.00000 -0.00012 -0.00012 -0.00010 D23 0.00008 0.00000 0.00000 0.00007 0.00007 0.00015 D24 -3.14156 0.00000 0.00000 0.00005 0.00005 -3.14151 D25 0.00012 0.00000 0.00001 0.00012 0.00013 0.00025 D26 3.14149 0.00000 -0.00000 0.00008 0.00007 3.14156 D27 -3.14148 -0.00000 0.00000 -0.00004 -0.00004 -3.14152 D28 -0.00011 -0.00000 -0.00001 -0.00009 -0.00009 -0.00021 D29 -0.00002 -0.00000 -0.00000 -0.00005 -0.00005 -0.00007 D30 3.14156 -0.00000 -0.00000 -0.00001 -0.00001 3.14156 D31 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D32 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D33 -0.00001 0.00000 -0.00000 0.00005 0.00005 0.00004 D34 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 D35 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D36 -0.00002 -0.00000 -0.00000 -0.00003 -0.00003 -0.00005 D37 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14159 D38 -0.00002 -0.00000 -0.00000 -0.00007 -0.00008 -0.00010 D39 -0.00001 0.00000 -0.00000 0.00006 0.00006 0.00005 D40 3.14158 -0.00000 -0.00000 -0.00003 -0.00003 3.14155 D41 3.14144 0.00000 -0.00001 0.00005 0.00004 3.14148 D42 0.00009 0.00000 0.00000 0.00009 0.00009 0.00018 D43 -0.00015 -0.00000 -0.00001 -0.00005 -0.00005 -0.00020 D44 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14150 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.001581 0.001800 YES RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-3.858606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Sep 30 22:42:21 2008, MaxMem= 262144000 cpu: 0.1 (Enter /usr/local/g03c02/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243469 -1.405865 0.000023 2 6 0 2.436682 -0.708731 0.000111 3 6 0 2.436695 0.708703 0.000253 4 6 0 1.243479 1.405839 0.000128 5 6 0 0.000002 0.717263 0.000065 6 1 0 1.239856 2.493945 0.000184 7 1 0 3.380717 1.246883 0.000329 8 1 0 3.380692 -1.246933 0.000215 9 1 0 1.239846 -2.493972 -0.000104 10 6 0 -1.243450 1.405859 -0.000012 11 6 0 -2.436671 0.708737 -0.000103 12 6 0 -2.436697 -0.708680 -0.000206 13 6 0 -1.243489 -1.405847 -0.000169 14 1 0 -1.239900 -2.493954 -0.000244 15 1 0 -3.380737 -1.246867 -0.000262 16 1 0 -3.380676 1.246959 -0.000128 17 1 0 -1.239807 2.493959 0.000068 18 6 0 -0.000008 -0.717297 -0.000146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381938 0.000000 3 C 2.428001 1.417434 0.000000 4 C 2.811705 2.427991 1.381941 0.000000 5 C 2.460464 2.823273 2.436708 1.421399 0.000000 6 H 3.899812 3.418995 2.149305 1.088112 2.166527 7 H 3.406597 2.171550 1.086653 2.143141 3.421949 8 H 2.143124 1.086654 2.171554 3.406594 3.909876 9 H 1.088113 2.149303 3.419003 3.899813 3.442273 10 C 3.753740 4.244392 3.745597 2.486930 1.421386 11 C 4.244405 5.075311 4.873366 3.745592 2.436688 12 C 3.745622 4.873378 5.075325 4.244395 2.823263 13 C 2.486958 3.745615 4.244417 3.753744 2.460460 14 H 2.711284 4.087087 4.875897 4.623371 3.442277 15 H 4.626938 5.842255 6.137325 5.331062 3.909885 16 H 5.331059 6.137294 5.842219 4.626884 3.421924 17 H 4.623341 4.875838 4.087028 2.711220 2.166512 18 C 1.421394 2.436705 2.823295 2.460481 1.434560 6 7 8 9 10 6 H 0.000000 7 H 2.477589 0.000000 8 H 4.310145 2.493816 0.000000 9 H 4.987917 4.310142 2.477565 0.000000 10 C 2.711225 4.626899 5.331041 4.623359 0.000000 11 C 4.087031 5.842226 6.137293 4.875871 1.381939 12 C 4.875843 6.137306 5.842237 4.087081 2.427986 13 C 4.623352 5.331065 4.626911 2.711267 2.811706 14 H 5.570308 5.945079 4.785910 2.479746 3.899815 15 H 5.945044 7.206667 6.761429 4.785922 3.406604 16 H 4.785843 6.761393 7.206636 5.945064 2.143125 17 H 2.479663 4.785858 5.945022 5.570290 1.088105 18 C 3.442287 3.909898 3.421936 2.166521 2.460476 11 12 13 14 15 11 C 0.000000 12 C 1.417417 0.000000 13 C 2.427992 1.381950 0.000000 14 H 3.418990 2.149308 1.088113 0.000000 15 H 2.171554 1.086672 2.143152 2.477581 0.000000 16 H 1.086659 2.171548 3.406603 4.310146 2.493826 17 H 2.149303 3.418982 3.899807 4.987913 4.310146 18 C 2.823279 2.436704 1.421389 2.166528 3.421954 16 17 18 16 H 0.000000 17 H 2.477565 0.000000 18 C 3.909888 3.442276 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243479 1.405854 0.000027 2 6 0 -2.436687 0.708711 0.000115 3 6 0 -2.436688 -0.708724 0.000257 4 6 0 -1.243467 -1.405850 0.000132 5 6 0 0.000005 -0.717264 0.000069 6 1 0 -1.239836 -2.493956 0.000188 7 1 0 -3.380706 -1.246911 0.000333 8 1 0 -3.380701 1.246906 0.000219 9 1 0 -1.239864 2.493961 -0.000100 10 6 0 1.243462 -1.405851 -0.000008 11 6 0 2.436678 -0.708719 -0.000099 12 6 0 2.436692 0.708698 -0.000202 13 6 0 1.243479 1.405855 -0.000165 14 1 0 1.239882 2.493963 -0.000240 15 1 0 3.380728 1.246892 -0.000258 16 1 0 3.380687 -1.246934 -0.000124 17 1 0 1.239827 -2.493950 0.000072 18 6 0 0.000003 0.717296 -0.000142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1068328 1.2281766 0.8802148 Leave Link 202 at Tue Sep 30 22:42:23 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) There are 228 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 228 basis functions, 384 primitive gaussians, 238 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.6406854370 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Sep 30 22:42:24 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T NBF= 228 NBsUse= 228 1.00D-06 NBFU= 228 Leave Link 302 at Tue Sep 30 22:42:27 2008, MaxMem= 262144000 cpu: 0.4 (Enter /usr/local/g03c02/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Sep 30 22:42:28 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Sep 30 22:42:35 2008, MaxMem= 262144000 cpu: 0.2 (Enter /usr/local/g03c02/g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 218207 IEndB= 218207 NGot= 262144000 MDV= 261999316 LenX= 261999316 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 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= -371.618022597494 DIIS: error= 1.60D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -371.618022597494 IErMin= 1 ErrMin= 1.60D-01 ErrMax= 1.60D-01 EMaxC= 1.00D-01 BMatC= 3.35D+00 BMatP= 3.35D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.492 Goal= None Shift= 0.000 GapD= 0.492 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.66D-02 MaxDP=4.24D-01 OVMax= 9.40D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.05D-03 CP: 6.81D-01 E= -376.439822892202 Delta-E= -4.821800294707 Rises=F Damp=T DIIS: error= 9.39D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -376.439822892202 IErMin= 2 ErrMin= 9.39D-02 ErrMax= 9.39D-02 EMaxC= 1.00D-01 BMatC= 1.11D+00 BMatP= 3.35D+00 IDIUse=3 WtCom= 6.10D-02 WtEn= 9.39D-01 Coeff-Com: -0.110D+01 0.210D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.670D-01 0.107D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=8.77D-03 MaxDP=2.20D-01 DE=-4.82D+00 OVMax= 1.37D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-03 CP: 3.35D-01 1.90D+00 E= -383.356306837405 Delta-E= -6.916483945204 Rises=F Damp=F DIIS: error= 1.68D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -383.356306837405 IErMin= 3 ErrMin= 1.68D-02 ErrMax= 1.68D-02 EMaxC= 1.00D-01 BMatC= 4.83D-02 BMatP= 1.11D+00 IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01 Coeff-Com: 0.163D+00-0.416D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.136D+00-0.346D+00 0.121D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=4.11D-02 DE=-6.92D+00 OVMax= 6.53D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-03 CP: 3.16D-01 1.84D+00 1.37D+00 E= -383.425595421133 Delta-E= -0.069288583728 Rises=F Damp=F DIIS: error= 5.85D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -383.425595421133 IErMin= 4 ErrMin= 5.85D-03 ErrMax= 5.85D-03 EMaxC= 1.00D-01 BMatC= 3.41D-03 BMatP= 4.83D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.85D-02 Coeff-Com: 0.752D-01-0.161D+00 0.130D+00 0.956D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.708D-01-0.151D+00 0.122D+00 0.958D+00 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=4.35D-04 MaxDP=7.18D-03 DE=-6.93D-02 OVMax= 1.95D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.39D-04 CP: 3.13D-01 1.82D+00 1.48D+00 1.03D+00 E= -383.429895223366 Delta-E= -0.004299802233 Rises=F Damp=F DIIS: error= 2.90D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -383.429895223366 IErMin= 5 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 3.41D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: -0.282D-03 0.816D-03-0.484D-01 0.266D+00 0.782D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.274D-03 0.792D-03-0.469D-01 0.258D+00 0.788D+00 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=2.79D-03 DE=-4.30D-03 OVMax= 7.65D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.22D-05 CP: 3.13D-01 1.82D+00 1.50D+00 1.10D+00 1.01D+00 E= -383.430577947249 Delta-E= -0.000682723883 Rises=F Damp=F DIIS: error= 5.95D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -383.430577947249 IErMin= 6 ErrMin= 5.95D-04 ErrMax= 5.95D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 5.55D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.95D-03 Coeff-Com: -0.471D-02 0.990D-02-0.800D-02-0.700D-01 0.239D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.468D-02 0.984D-02-0.795D-02-0.695D-01 0.237D-01 0.105D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=5.15D-05 MaxDP=1.19D-03 DE=-6.83D-04 OVMax= 2.11D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 3.13D-01 1.82D+00 1.50D+00 1.11D+00 1.12D+00 CP: 1.22D+00 E= -383.430635625400 Delta-E= -0.000057678150 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -383.430635625400 IErMin= 7 ErrMin= 2.41D-04 ErrMax= 2.41D-04 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: 0.103D-02-0.206D-02 0.433D-02-0.996D-02-0.538D-01-0.177D+00 Coeff-Com: 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.102D-02-0.206D-02 0.432D-02-0.993D-02-0.537D-01-0.177D+00 Coeff: 0.124D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=3.50D-04 DE=-5.77D-05 OVMax= 1.35D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.13D-06 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.15D+00 CP: 1.32D+00 1.46D+00 E= -383.430642302485 Delta-E= -0.000006677086 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -383.430642302485 IErMin= 8 ErrMin= 4.86D-05 ErrMax= 4.86D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.641D-03 0.202D-03 0.464D-02 0.132D-01-0.165D-01 Coeff-Com: -0.340D+00 0.134D+01 Coeff: 0.303D-03-0.641D-03 0.202D-03 0.464D-02 0.132D-01-0.165D-01 Coeff: -0.340D+00 0.134D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=7.11D-05 DE=-6.68D-06 OVMax= 3.67D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.16D+00 CP: 1.33D+00 1.61D+00 1.55D+00 E= -383.430642791574 Delta-E= -0.000000489088 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -383.430642791574 IErMin= 9 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04 0.253D-04-0.241D-03 0.124D-02 0.749D-02 0.159D-01 Coeff-Com: -0.159D+00 0.296D+00 0.839D+00 Coeff: -0.144D-04 0.253D-04-0.241D-03 0.124D-02 0.749D-02 0.159D-01 Coeff: -0.159D+00 0.296D+00 0.839D+00 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=1.32D-05 DE=-4.89D-07 OVMax= 5.97D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.75D-07 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.16D+00 CP: 1.33D+00 1.61D+00 1.62D+00 1.07D+00 E= -383.430642817255 Delta-E= -0.000000025681 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -383.430642817255 IErMin=10 ErrMin= 4.19D-06 ErrMax= 4.19D-06 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-05 0.132D-04 0.754D-04-0.645D-03-0.233D-02-0.125D-02 Coeff-Com: 0.546D-01-0.192D+00-0.462D-01 0.119D+01 Coeff: -0.711D-05 0.132D-04 0.754D-04-0.645D-03-0.233D-02-0.125D-02 Coeff: 0.546D-01-0.192D+00-0.462D-01 0.119D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=5.55D-06 DE=-2.57D-08 OVMax= 2.42D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.16D+00 CP: 1.33D+00 1.61D+00 1.64D+00 1.22D+00 1.30D+00 E= -383.430642820942 Delta-E= -0.000000003687 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -383.430642820942 IErMin=11 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-05-0.959D-05 0.818D-05 0.191D-06-0.449D-04-0.567D-03 Coeff-Com: 0.632D-03 0.108D-01-0.269D-01-0.159D+00 0.118D+01 Coeff: 0.512D-05-0.959D-05 0.818D-05 0.191D-06-0.449D-04-0.567D-03 Coeff: 0.632D-03 0.108D-01-0.269D-01-0.159D+00 0.118D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=1.46D-06 DE=-3.69D-09 OVMax= 5.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.16D+00 CP: 1.33D+00 1.61D+00 1.64D+00 1.23D+00 1.38D+00 CP: 1.35D+00 E= -383.430642821070 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -383.430642821070 IErMin=12 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 3.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-07-0.163D-06-0.438D-05 0.346D-04 0.130D-03 0.142D-03 Coeff-Com: -0.294D-02 0.902D-02 0.604D-02-0.422D-01-0.186D+00 0.122D+01 Coeff: 0.853D-07-0.163D-06-0.438D-05 0.346D-04 0.130D-03 0.142D-03 Coeff: -0.294D-02 0.902D-02 0.604D-02-0.422D-01-0.186D+00 0.122D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=4.59D-07 DE=-1.28D-10 OVMax= 2.04D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.32D-09 CP: 3.13D-01 1.82D+00 1.51D+00 1.11D+00 1.16D+00 CP: 1.33D+00 1.61D+00 1.63D+00 1.24D+00 1.39D+00 CP: 1.45D+00 1.43D+00 E= -383.430642820802 Delta-E= 0.000000000268 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -383.430642821070 IErMin=13 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-06 0.616D-06 0.775D-06-0.982D-05-0.391D-04-0.205D-04 Coeff-Com: 0.872D-03-0.324D-02-0.124D-02 0.216D-01 0.165D-01-0.494D+00 Coeff-Com: 0.146D+01 Coeff: -0.325D-06 0.616D-06 0.775D-06-0.982D-05-0.391D-04-0.205D-04 Coeff: 0.872D-03-0.324D-02-0.124D-02 0.216D-01 0.165D-01-0.494D+00 Coeff: 0.146D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=7.29D-09 MaxDP=1.96D-07 DE= 2.68D-10 OVMax= 9.10D-07 SCF Done: E(RHF) = -383.430642821 A.U. after 13 cycles Convg = 0.7290D-08 -V/T = 2.0015 S**2 = 0.0000 KE= 3.828685952959D+02 PE=-1.805609635176D+03 EE= 5.826697116221D+02 Leave Link 502 at Tue Sep 30 22:47:16 2008, MaxMem= 262144000 cpu: 186.2 (Enter /usr/local/g03c02/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.22D-04 Largest core mixing into a valence orbital is 4.75D-05 Range of M.O.s used for correlation: 11 228 NBasis= 228 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 218 NOA= 24 NOB= 24 NVA= 194 NVB= 194 **** Warning!!: The largest alpha MO coefficient is 0.25095573D+02 Leave Link 801 at Tue Sep 30 22:47:19 2008, MaxMem= 262144000 cpu: 0.2 (Enter /usr/local/g03c02/g03/l906.exe) Frozen-core derivative calculation, NFC= 10 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 18 MMem= 40 MDisk= 24 MDiskD= 24 W3Min= 1844976 MinDsk= 2465581 NBas6D= 238 NBas2D= 28795 NTT= 28441 LW2= 2040000 MDV= 261992040 MDiskM= 15172 NBas2p= 26459 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 JobTyp=1 Pass 1: I= 11 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7222622901D-01 E2= -0.1824265462D+00 alpha-beta T2 = 0.3673016617D+00 E2= -0.1000367788D+01 beta-beta T2 = 0.7222622901D-01 E2= -0.1824265462D+00 The integrals were generated 1 times. ANorm= 0.1229534107D+01 E2 = -0.1365220880D+01 EUMP2 = -0.38479586370074D+03 Leave Link 906 at Tue Sep 30 22:54:06 2008, MaxMem= 262144000 cpu: 404.9 (Enter /usr/local/g03c02/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTTTTTTTTTTTTTTTTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 262143836 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. 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. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Sep 30 22:57:54 2008, MaxMem= 262144000 cpu: 211.1 (Enter /usr/local/g03c02/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Sep 30 22:57:57 2008, MaxMem= 262144000 cpu: 0.5 (Enter /usr/local/g03c02/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Sep 30 22:57:58 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Sep 30 22:59:54 2008, MaxMem= 262144000 cpu: 113.8 (Enter /usr/local/g03c02/g03/l716.exe) Use density number 2. Dipole =-1.74438807D-06-1.22964810D-05 8.85425783D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100426 -0.000069649 0.000004399 2 6 0.000093171 0.000207462 -0.000003239 3 6 0.000088348 -0.000209289 0.000003872 4 6 -0.000097031 0.000063563 -0.000010341 5 6 0.000008029 0.000148830 0.000018268 6 1 0.000053419 -0.000057205 0.000002970 7 1 -0.000060645 0.000046356 -0.000000841 8 1 -0.000060234 -0.000044937 0.000000310 9 1 0.000054121 0.000057837 0.000000141 10 6 0.000096387 0.000061752 -0.000011117 11 6 -0.000097854 -0.000193692 0.000006888 12 6 -0.000096656 0.000187866 -0.000006902 13 6 0.000090721 -0.000066430 0.000007689 14 1 -0.000052859 0.000058309 -0.000001300 15 1 0.000071547 -0.000039256 0.000001071 16 1 0.000062745 0.000042274 -0.000001035 17 1 -0.000054093 -0.000053161 0.000001624 18 6 0.000001308 -0.000140630 -0.000012458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209289 RMS 0.000079387 Leave Link 716 at Tue Sep 30 22:59:55 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133596 RMS 0.000039215 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.24D+00 RLast= 5.91D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01732 0.01747 0.01756 0.01973 0.01983 Eigenvalues --- 0.01996 0.02015 0.02099 0.02102 0.02120 Eigenvalues --- 0.02122 0.02157 0.02180 0.02245 0.02261 Eigenvalues --- 0.11806 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.22000 0.22001 Eigenvalues --- 0.22334 0.22984 0.24273 0.24705 0.35387 Eigenvalues --- 0.35396 0.35396 0.35414 0.35506 0.35506 Eigenvalues --- 0.35578 0.36183 0.36767 0.39577 0.40037 Eigenvalues --- 0.40892 0.41249 0.42071 0.42375 0.47819 Eigenvalues --- 0.48031 0.48574 0.491811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.96934551D-07. Quartic linear search produced a step of 0.30559. Iteration 1 RMS(Cart)= 0.00032557 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 0.00004 0.00027 -0.00005 0.00022 2.61170 R2 2.05624 -0.00006 -0.00009 -0.00008 -0.00017 2.05607 R3 2.68604 -0.00002 -0.00019 0.00010 -0.00009 2.68595 R4 2.67856 -0.00013 -0.00051 0.00003 -0.00048 2.67808 R5 2.05348 -0.00003 -0.00003 -0.00004 -0.00007 2.05341 R6 2.61149 0.00004 0.00027 -0.00006 0.00021 2.61170 R7 2.05348 -0.00003 -0.00004 -0.00003 -0.00007 2.05341 R8 2.68605 -0.00002 -0.00020 0.00010 -0.00010 2.68595 R9 2.05623 -0.00006 -0.00009 -0.00008 -0.00017 2.05607 R10 2.68603 -0.00002 -0.00021 0.00013 -0.00009 2.68594 R11 2.71092 0.00011 -0.00013 0.00047 0.00034 2.71127 R12 2.61149 0.00004 0.00027 -0.00005 0.00022 2.61170 R13 2.05622 -0.00005 -0.00006 -0.00009 -0.00015 2.05607 R14 2.67853 -0.00012 -0.00048 0.00004 -0.00045 2.67808 R15 2.05349 -0.00003 -0.00005 -0.00004 -0.00008 2.05340 R16 2.61151 0.00003 0.00027 -0.00007 0.00020 2.61171 R17 2.05351 -0.00004 -0.00003 -0.00007 -0.00010 2.05341 R18 2.05624 -0.00006 -0.00009 -0.00008 -0.00017 2.05606 R19 2.68604 -0.00002 -0.00019 0.00010 -0.00009 2.68595 A1 2.10288 -0.00006 -0.00031 -0.00020 -0.00051 2.10237 A2 2.10712 0.00001 -0.00008 0.00010 0.00003 2.10715 A3 2.07318 0.00005 0.00038 0.00010 0.00048 2.07366 A4 2.09956 0.00001 0.00003 0.00001 0.00003 2.09959 A5 2.09467 -0.00008 -0.00042 -0.00024 -0.00066 2.09402 A6 2.08895 0.00006 0.00039 0.00024 0.00063 2.08958 A7 2.09955 0.00002 0.00003 0.00001 0.00005 2.09959 A8 2.08894 0.00006 0.00039 0.00024 0.00063 2.08957 A9 2.09470 -0.00008 -0.00042 -0.00026 -0.00068 2.09402 A10 2.10712 0.00001 -0.00007 0.00011 0.00003 2.10715 A11 2.10288 -0.00006 -0.00030 -0.00021 -0.00051 2.10238 A12 2.07318 0.00005 0.00037 0.00010 0.00047 2.07366 A13 2.13013 0.00005 -0.00005 0.00023 0.00017 2.13031 A14 2.07652 -0.00002 0.00004 -0.00012 -0.00008 2.07644 A15 2.07653 -0.00003 0.00001 -0.00011 -0.00009 2.07644 A16 2.10711 0.00001 -0.00002 0.00008 0.00006 2.10716 A17 2.07319 0.00005 0.00035 0.00012 0.00047 2.07365 A18 2.10289 -0.00006 -0.00033 -0.00020 -0.00052 2.10237 A19 2.09956 0.00001 -0.00001 0.00003 0.00002 2.09958 A20 2.09466 -0.00008 -0.00037 -0.00027 -0.00064 2.09403 A21 2.08896 0.00006 0.00038 0.00023 0.00062 2.08958 A22 2.09956 0.00001 0.00004 0.00000 0.00004 2.09960 A23 2.08895 0.00006 0.00038 0.00025 0.00062 2.08957 A24 2.09468 -0.00008 -0.00041 -0.00025 -0.00066 2.09401 A25 2.10288 -0.00006 -0.00030 -0.00020 -0.00050 2.10237 A26 2.10711 0.00001 -0.00007 0.00011 0.00004 2.10715 A27 2.07320 0.00005 0.00037 0.00009 0.00047 2.07366 A28 2.07650 -0.00002 0.00005 -0.00011 -0.00006 2.07644 A29 2.13018 0.00004 -0.00011 0.00023 0.00012 2.13030 A30 2.07650 -0.00002 0.00006 -0.00012 -0.00006 2.07644 D1 3.14157 0.00000 0.00007 -0.00004 0.00002 -3.14159 D2 -0.00017 -0.00000 0.00009 -0.00009 -0.00000 -0.00018 D3 0.00018 0.00000 -0.00001 0.00008 0.00006 0.00024 D4 -3.14157 0.00000 0.00001 0.00003 0.00004 -3.14153 D5 -0.00023 -0.00000 -0.00001 -0.00012 -0.00013 -0.00036 D6 -3.14153 -0.00000 0.00000 -0.00001 -0.00000 -3.14154 D7 3.14156 -0.00000 -0.00009 -0.00000 -0.00009 3.14147 D8 0.00025 0.00000 -0.00007 0.00011 0.00004 0.00029 D9 -0.00015 -0.00000 0.00001 -0.00004 -0.00003 -0.00018 D10 3.14158 -0.00000 0.00002 -0.00000 0.00001 -3.14159 D11 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 D12 0.00014 0.00000 -0.00000 0.00004 0.00004 0.00018 D13 0.00017 0.00000 0.00002 0.00005 0.00007 0.00025 D14 -3.14154 -0.00000 -0.00006 0.00001 -0.00005 -3.14159 D15 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14154 D16 -0.00008 -0.00000 -0.00007 -0.00003 -0.00010 -0.00018 D17 3.14155 0.00000 0.00001 0.00008 0.00009 -3.14155 D18 -0.00022 -0.00000 -0.00004 -0.00010 -0.00014 -0.00036 D19 0.00007 0.00000 0.00008 0.00013 0.00021 0.00028 D20 3.14148 -0.00000 0.00003 -0.00005 -0.00002 3.14147 D21 3.14157 -0.00000 -0.00003 -0.00003 -0.00006 3.14151 D22 -0.00010 -0.00000 -0.00004 -0.00013 -0.00017 -0.00027 D23 0.00015 0.00000 0.00002 0.00015 0.00017 0.00033 D24 -3.14151 0.00000 0.00001 0.00004 0.00006 -3.14145 D25 0.00025 0.00000 0.00004 0.00013 0.00017 0.00042 D26 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14158 D27 -3.14152 -0.00000 -0.00001 -0.00004 -0.00005 -3.14157 D28 -0.00021 -0.00000 -0.00003 -0.00015 -0.00018 -0.00038 D29 -0.00007 -0.00000 -0.00002 -0.00011 -0.00013 -0.00020 D30 3.14156 -0.00000 -0.00000 -0.00004 -0.00004 3.14152 D31 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 D32 0.00004 0.00000 0.00000 0.00008 0.00008 0.00012 D33 0.00004 0.00000 0.00002 0.00007 0.00009 0.00013 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D36 -0.00005 -0.00000 -0.00001 -0.00006 -0.00007 -0.00013 D37 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D38 -0.00010 -0.00000 -0.00002 -0.00008 -0.00010 -0.00020 D39 0.00005 0.00000 0.00002 0.00006 0.00008 0.00013 D40 3.14155 -0.00000 -0.00001 -0.00001 -0.00002 3.14153 D41 3.14148 0.00000 0.00001 0.00000 0.00002 3.14150 D42 0.00018 0.00000 0.00003 0.00012 0.00015 0.00033 D43 -0.00020 -0.00000 -0.00002 -0.00007 -0.00009 -0.00029 D44 -3.14150 0.00000 0.00000 0.00004 0.00004 -3.14146 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-4.330855D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0881 -DE/DX = -0.0001 ! ! R3 R(1,18) 1.4214 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4174 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4214 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0881 -DE/DX = -0.0001 ! ! R10 R(5,10) 1.4214 -DE/DX = 0.0 ! ! R11 R(5,18) 1.4346 -DE/DX = 0.0001 ! ! R12 R(10,11) 1.3819 -DE/DX = 0.0 ! ! R13 R(10,17) 1.0881 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.4174 -DE/DX = -0.0001 ! ! R15 R(11,16) 1.0867 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3819 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0867 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0881 -DE/DX = -0.0001 ! ! R19 R(13,18) 1.4214 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.4864 -DE/DX = -0.0001 ! ! A2 A(2,1,18) 120.7292 -DE/DX = 0.0 ! ! A3 A(9,1,18) 118.7845 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.2961 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0159 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 119.688 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 120.2951 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6876 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 120.0173 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 120.7289 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.4864 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 118.7847 -DE/DX = 0.0001 ! ! A13 A(4,5,10) 122.0477 -DE/DX = 0.0001 ! ! A14 A(4,5,18) 118.9759 -DE/DX = 0.0 ! ! A15 A(10,5,18) 118.9764 -DE/DX = 0.0 ! ! A16 A(5,10,11) 120.7283 -DE/DX = 0.0 ! ! A17 A(5,10,17) 118.7849 -DE/DX = 0.0001 ! ! A18 A(11,10,17) 120.4869 -DE/DX = -0.0001 ! ! A19 A(10,11,12) 120.296 -DE/DX = 0.0 ! ! A20 A(10,11,16) 120.0155 -DE/DX = -0.0001 ! ! A21 A(12,11,16) 119.6885 -DE/DX = 0.0001 ! ! A22 A(11,12,13) 120.2958 -DE/DX = 0.0 ! ! A23 A(11,12,15) 119.688 -DE/DX = 0.0001 ! ! A24 A(13,12,15) 120.0161 -DE/DX = -0.0001 ! ! A25 A(12,13,14) 120.4859 -DE/DX = -0.0001 ! ! A26 A(12,13,18) 120.7286 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.7855 -DE/DX = 0.0 ! ! A28 A(1,18,5) 118.9749 -DE/DX = 0.0 ! ! A29 A(1,18,13) 122.0503 -DE/DX = 0.0 ! ! A30 A(5,18,13) 118.9749 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -180.0011 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) -0.0099 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 0.0103 -DE/DX = 0.0 ! ! D4 D(18,1,2,8) -179.9985 -DE/DX = 0.0 ! ! D5 D(2,1,18,5) -0.0132 -DE/DX = 0.0 ! ! D6 D(2,1,18,13) -179.9967 -DE/DX = 0.0 ! ! D7 D(9,1,18,5) 179.998 -DE/DX = 0.0 ! ! D8 D(9,1,18,13) 0.0145 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0085 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -180.0005 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0002 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) 0.0083 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0098 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) -179.9967 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) -179.9983 -DE/DX = 0.0 ! ! D16 D(7,3,4,6) -0.0048 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0024 -DE/DX = 0.0 ! ! D18 D(3,4,5,18) -0.0127 -DE/DX = 0.0 ! ! D19 D(6,4,5,10) 0.004 -DE/DX = 0.0 ! ! D20 D(6,4,5,18) 179.9937 -DE/DX = 0.0 ! ! D21 D(4,5,10,11) 179.9986 -DE/DX = 0.0 ! ! D22 D(4,5,10,17) -0.0055 -DE/DX = 0.0 ! ! D23 D(18,5,10,11) 0.0088 -DE/DX = 0.0 ! ! D24 D(18,5,10,17) -179.9952 -DE/DX = 0.0 ! ! D25 D(4,5,18,1) 0.0141 -DE/DX = 0.0 ! ! D26 D(4,5,18,13) -180.0019 -DE/DX = 0.0 ! ! D27 D(10,5,18,1) -179.9958 -DE/DX = 0.0 ! ! D28 D(10,5,18,13) -0.0118 -DE/DX = 0.0 ! ! D29 D(5,10,11,12) -0.0041 -DE/DX = 0.0 ! ! D30 D(5,10,11,16) 179.998 -DE/DX = 0.0 ! ! D31 D(17,10,11,12) 180.0001 -DE/DX = 0.0 ! ! D32 D(17,10,11,16) 0.0021 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.0024 -DE/DX = 0.0 ! ! D34 D(10,11,12,15) 179.9991 -DE/DX = 0.0 ! ! D35 D(16,11,12,13) -179.9997 -DE/DX = 0.0 ! ! D36 D(16,11,12,15) -0.0029 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -180.0003 -DE/DX = 0.0 ! ! D38 D(11,12,13,18) -0.0056 -DE/DX = 0.0 ! ! D39 D(15,12,13,14) 0.003 -DE/DX = 0.0 ! ! D40 D(15,12,13,18) 179.9976 -DE/DX = 0.0 ! ! D41 D(12,13,18,1) 179.9938 -DE/DX = 0.0 ! ! D42 D(12,13,18,5) 0.0103 -DE/DX = 0.0 ! ! D43 D(14,13,18,1) -0.0115 -DE/DX = 0.0 ! ! D44 D(14,13,18,5) -179.9949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 15 0.001 Angstoms. Leave Link 103 at Tue Sep 30 22:59:58 2008, MaxMem= 262144000 cpu: 0.1 (Enter /usr/local/g03c02/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243469 -1.405865 0.000023 2 6 0 2.436682 -0.708731 0.000111 3 6 0 2.436695 0.708703 0.000253 4 6 0 1.243479 1.405839 0.000128 5 6 0 0.000002 0.717263 0.000065 6 1 0 1.239856 2.493945 0.000184 7 1 0 3.380717 1.246883 0.000329 8 1 0 3.380692 -1.246933 0.000215 9 1 0 1.239846 -2.493972 -0.000104 10 6 0 -1.243450 1.405859 -0.000012 11 6 0 -2.436671 0.708737 -0.000103 12 6 0 -2.436697 -0.708680 -0.000206 13 6 0 -1.243489 -1.405847 -0.000169 14 1 0 -1.239900 -2.493954 -0.000244 15 1 0 -3.380737 -1.246867 -0.000262 16 1 0 -3.380676 1.246959 -0.000128 17 1 0 -1.239807 2.493959 0.000068 18 6 0 -0.000008 -0.717297 -0.000146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381938 0.000000 3 C 2.428001 1.417434 0.000000 4 C 2.811705 2.427991 1.381941 0.000000 5 C 2.460464 2.823273 2.436708 1.421399 0.000000 6 H 3.899812 3.418995 2.149305 1.088112 2.166527 7 H 3.406597 2.171550 1.086653 2.143141 3.421949 8 H 2.143124 1.086654 2.171554 3.406594 3.909876 9 H 1.088113 2.149303 3.419003 3.899813 3.442273 10 C 3.753740 4.244392 3.745597 2.486930 1.421386 11 C 4.244405 5.075311 4.873366 3.745592 2.436688 12 C 3.745622 4.873378 5.075325 4.244395 2.823263 13 C 2.486958 3.745615 4.244417 3.753744 2.460460 14 H 2.711284 4.087087 4.875897 4.623371 3.442277 15 H 4.626938 5.842255 6.137325 5.331062 3.909885 16 H 5.331059 6.137294 5.842219 4.626884 3.421924 17 H 4.623341 4.875838 4.087028 2.711220 2.166512 18 C 1.421394 2.436705 2.823295 2.460481 1.434560 6 7 8 9 10 6 H 0.000000 7 H 2.477589 0.000000 8 H 4.310145 2.493816 0.000000 9 H 4.987917 4.310142 2.477565 0.000000 10 C 2.711225 4.626899 5.331041 4.623359 0.000000 11 C 4.087031 5.842226 6.137293 4.875871 1.381939 12 C 4.875843 6.137306 5.842237 4.087081 2.427986 13 C 4.623352 5.331065 4.626911 2.711267 2.811706 14 H 5.570308 5.945079 4.785910 2.479746 3.899815 15 H 5.945044 7.206667 6.761429 4.785922 3.406604 16 H 4.785843 6.761393 7.206636 5.945064 2.143125 17 H 2.479663 4.785858 5.945022 5.570290 1.088105 18 C 3.442287 3.909898 3.421936 2.166521 2.460476 11 12 13 14 15 11 C 0.000000 12 C 1.417417 0.000000 13 C 2.427992 1.381950 0.000000 14 H 3.418990 2.149308 1.088113 0.000000 15 H 2.171554 1.086672 2.143152 2.477581 0.000000 16 H 1.086659 2.171548 3.406603 4.310146 2.493826 17 H 2.149303 3.418982 3.899807 4.987913 4.310146 18 C 2.823279 2.436704 1.421389 2.166528 3.421954 16 17 18 16 H 0.000000 17 H 2.477565 0.000000 18 C 3.909888 3.442276 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243479 1.405854 0.000027 2 6 0 -2.436687 0.708711 0.000115 3 6 0 -2.436688 -0.708724 0.000257 4 6 0 -1.243467 -1.405850 0.000132 5 6 0 0.000005 -0.717264 0.000069 6 1 0 -1.239836 -2.493956 0.000188 7 1 0 -3.380706 -1.246911 0.000333 8 1 0 -3.380701 1.246906 0.000219 9 1 0 -1.239864 2.493961 -0.000100 10 6 0 1.243462 -1.405851 -0.000008 11 6 0 2.436678 -0.708719 -0.000099 12 6 0 2.436692 0.708698 -0.000202 13 6 0 1.243479 1.405855 -0.000165 14 1 0 1.239882 2.493963 -0.000240 15 1 0 3.380728 1.246892 -0.000258 16 1 0 3.380687 -1.246934 -0.000124 17 1 0 1.239827 -2.493950 0.000072 18 6 0 0.000003 0.717296 -0.000142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1068328 1.2281766 0.8802148 Leave Link 202 at Tue Sep 30 23:00:00 2008, MaxMem= 262144000 cpu: 0.0 (Enter /usr/local/g03c02/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.24604 -11.24504 -11.23906 -11.23902 -11.23877 Alpha occ. eigenvalues -- -11.23868 -11.23776 -11.23772 -11.23702 -11.23700 Alpha occ. eigenvalues -- -1.17307 -1.10613 -1.04869 -1.00680 -0.97854 Alpha occ. eigenvalues -- -0.85322 -0.83437 -0.81003 -0.70654 -0.69705 Alpha occ. eigenvalues -- -0.67532 -0.62361 -0.60998 -0.58245 -0.58234 Alpha occ. eigenvalues -- -0.56326 -0.52998 -0.52456 -0.48787 -0.47744 Alpha occ. eigenvalues -- -0.44540 -0.38383 -0.31771 -0.28653 Alpha virt. eigenvalues -- 0.08580 0.11689 0.15559 0.16751 0.16826 Alpha virt. eigenvalues -- 0.17220 0.19888 0.20176 0.22063 0.24121 Alpha virt. eigenvalues -- 0.26493 0.27002 0.37514 0.38345 0.40612 Alpha virt. eigenvalues -- 0.42936 0.44819 0.45056 0.45687 0.47368 Alpha virt. eigenvalues -- 0.49509 0.50266 0.56071 0.56624 0.57714 Alpha virt. eigenvalues -- 0.58453 0.59385 0.61109 0.61237 0.61418 Alpha virt. eigenvalues -- 0.62549 0.63243 0.64341 0.65661 0.66084 Alpha virt. eigenvalues -- 0.66446 0.67301 0.71448 0.72532 0.73555 Alpha virt. eigenvalues -- 0.74530 0.74819 0.79973 0.80970 0.81986 Alpha virt. eigenvalues -- 0.82340 0.82527 0.83699 0.83796 0.84932 Alpha virt. eigenvalues -- 0.86104 0.88736 0.91465 0.91956 0.93893 Alpha virt. eigenvalues -- 0.95718 1.00549 1.02499 1.04113 1.05795 Alpha virt. eigenvalues -- 1.09098 1.09402 1.11182 1.12676 1.16141 Alpha virt. eigenvalues -- 1.16530 1.17126 1.21068 1.24387 1.24464 Alpha virt. eigenvalues -- 1.27082 1.29319 1.30552 1.31445 1.34214 Alpha virt. eigenvalues -- 1.35199 1.35435 1.39849 1.41097 1.48063 Alpha virt. eigenvalues -- 1.49755 1.56620 1.62520 1.66762 1.69601 Alpha virt. eigenvalues -- 1.70881 1.73105 1.74467 1.76521 1.76659 Alpha virt. eigenvalues -- 1.81307 1.81327 1.82963 1.84915 1.86097 Alpha virt. eigenvalues -- 1.87134 1.88189 1.88306 1.95887 2.00366 Alpha virt. eigenvalues -- 2.00790 2.01223 2.01686 2.03033 2.04445 Alpha virt. eigenvalues -- 2.07746 2.09925 2.15336 2.15507 2.17852 Alpha virt. eigenvalues -- 2.18922 2.19747 2.21281 2.21673 2.21746 Alpha virt. eigenvalues -- 2.21913 2.26015 2.26994 2.32785 2.34559 Alpha virt. eigenvalues -- 2.37643 2.41617 2.42944 2.49652 2.50208 Alpha virt. eigenvalues -- 2.51225 2.51735 2.61317 2.63957 2.67759 Alpha virt. eigenvalues -- 2.69642 2.73083 2.73633 2.74915 2.80874 Alpha virt. eigenvalues -- 2.86810 2.90314 2.91211 2.91686 2.92139 Alpha virt. eigenvalues -- 2.93872 2.94181 2.96899 2.97157 2.98276 Alpha virt. eigenvalues -- 2.98678 2.99139 3.00163 3.02712 3.08864 Alpha virt. eigenvalues -- 3.09445 3.14272 3.14820 3.18542 3.19004 Alpha virt. eigenvalues -- 3.24954 3.25313 3.27803 3.30573 3.32657 Alpha virt. eigenvalues -- 3.42381 3.47013 3.59015 3.62249 3.73228 Alpha virt. eigenvalues -- 3.74521 3.77880 3.80124 3.84485 3.87317 Alpha virt. eigenvalues -- 3.88851 3.89934 3.98205 4.02494 4.06803 Alpha virt. eigenvalues -- 4.40996 4.41858 4.43519 4.43621 4.56785 Alpha virt. eigenvalues -- 4.59504 4.76741 5.23857 5.25598 24.60831 Alpha virt. eigenvalues -- 24.91311 25.02057 25.08077 25.10199 25.16254 Alpha virt. eigenvalues -- 25.25822 25.26357 25.33136 25.33402 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.24604 -11.24504 -11.23906 -11.23902 -11.23877 1 1 C 1S 0.02706 -0.03190 -0.20446 0.19615 0.25699 2 2S 0.02237 -0.02638 -0.16932 0.16244 0.21284 3 2PX 0.00013 -0.00014 0.00001 -0.00003 0.00003 4 2PY -0.00006 0.00008 -0.00000 0.00000 0.00003 5 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 6 3S 0.00040 -0.00041 -0.00159 0.00154 0.00195 7 3PX 0.00009 -0.00005 0.00013 -0.00008 -0.00013 8 3PY -0.00005 0.00002 0.00009 -0.00008 -0.00012 9 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 10 4S -0.00003 -0.00029 0.00019 -0.00006 0.00029 11 4PX -0.00009 -0.00013 -0.00027 0.00012 0.00015 12 4PY -0.00000 0.00004 -0.00003 0.00008 -0.00002 13 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 14 5D 0 0.00001 -0.00000 0.00013 -0.00012 -0.00017 15 5D+1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 17 5D+2 0.00004 -0.00007 -0.00003 0.00005 0.00003 18 5D-2 -0.00006 0.00002 -0.00006 0.00008 0.00006 19 2 C 1S 0.00158 -0.00283 -0.19422 0.19975 0.11739 20 2S 0.00131 -0.00234 -0.16082 0.16540 0.09721 21 2PX 0.00000 -0.00001 -0.00002 0.00001 0.00006 22 2PY 0.00001 -0.00001 0.00004 -0.00005 0.00009 23 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 24 3S 0.00003 -0.00004 -0.00161 0.00167 0.00092 25 3PX 0.00002 -0.00000 -0.00009 0.00011 0.00005 26 3PY -0.00000 0.00000 0.00003 -0.00004 0.00005 27 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 28 4S -0.00010 0.00007 -0.00016 0.00000 -0.00003 29 4PX -0.00001 0.00011 -0.00006 0.00001 -0.00014 30 4PY -0.00006 -0.00003 -0.00011 0.00005 -0.00003 31 4PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 32 5D 0 0.00000 -0.00001 0.00010 -0.00010 -0.00006 33 5D+1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 34 5D-1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 35 5D+2 0.00002 -0.00003 0.00002 -0.00002 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0.576573 4.849374 0.453383 0.436981 5 C -0.053182 -0.026462 -0.073878 0.453383 5.021072 -0.042873 6 H -0.000857 0.005862 -0.034989 0.436981 -0.042873 0.547060 7 H 0.005946 -0.041795 0.435142 -0.037226 0.007077 -0.005787 8 H -0.037227 0.435141 -0.041795 0.005946 -0.000684 -0.000184 9 H 0.436981 -0.034989 0.005862 -0.000857 0.006885 0.000033 10 C 0.005167 -0.000393 0.004383 -0.067809 0.453391 -0.005596 11 C -0.000393 0.000019 -0.000161 0.004384 -0.073881 0.000116 12 C 0.004383 -0.000161 0.000019 -0.000393 -0.026463 0.000015 13 C -0.067807 0.004383 -0.000393 0.005167 -0.053182 -0.000187 14 H -0.005595 0.000116 0.000015 -0.000187 0.006885 0.000010 15 H -0.000234 0.000004 0.000001 0.000014 -0.000684 -0.000002 16 H 0.000014 0.000001 0.000004 -0.000234 0.007078 -0.000004 17 H -0.000187 0.000015 0.000116 -0.005596 -0.042873 0.002204 18 C 0.453381 -0.073880 -0.026460 -0.053180 0.499010 0.006884 7 8 9 10 11 12 1 C 0.005946 -0.037227 0.436981 0.005167 -0.000393 0.004383 2 C -0.041795 0.435141 -0.034989 -0.000393 0.000019 -0.000161 3 C 0.435142 -0.041795 0.005862 0.004383 -0.000161 0.000019 4 C -0.037226 0.005946 -0.000857 -0.067809 0.004384 -0.000393 5 C 0.007077 -0.000684 0.006885 0.453391 -0.073881 -0.026463 6 H -0.005787 -0.000184 0.000033 -0.005596 0.000116 0.000015 7 H 0.541724 -0.005178 -0.000184 -0.000234 0.000004 0.000001 8 H -0.005178 0.541726 -0.005788 0.000014 0.000001 0.000004 9 H -0.000184 -0.005788 0.547060 -0.000187 0.000015 0.000116 10 C -0.000234 0.000014 -0.000187 4.849367 0.576567 -0.075467 11 C 0.000004 0.000001 0.000015 0.576567 4.865526 0.459559 12 C 0.000001 0.000004 0.000116 -0.075467 0.459559 4.865532 13 C 0.000014 -0.000234 -0.005596 -0.022723 -0.075465 0.576567 14 H -0.000002 -0.000004 0.002204 -0.000857 0.005862 -0.034989 15 H 0.000000 -0.000000 -0.000004 0.005946 -0.041796 0.435140 16 H -0.000000 0.000000 -0.000002 -0.037228 0.435141 -0.041795 17 H -0.000004 -0.000002 0.000010 0.436984 -0.034989 0.005862 18 C -0.000684 0.007077 -0.042873 -0.053179 -0.026461 -0.073880 13 14 15 16 17 18 1 C -0.067807 -0.005595 -0.000234 0.000014 -0.000187 0.453381 2 C 0.004383 0.000116 0.000004 0.000001 0.000015 -0.073880 3 C -0.000393 0.000015 0.000001 0.000004 0.000116 -0.026460 4 C 0.005167 -0.000187 0.000014 -0.000234 -0.005596 -0.053180 5 C -0.053182 0.006885 -0.000684 0.007078 -0.042873 0.499010 6 H -0.000187 0.000010 -0.000002 -0.000004 0.002204 0.006884 7 H 0.000014 -0.000002 0.000000 -0.000000 -0.000004 -0.000684 8 H -0.000234 -0.000004 -0.000000 0.000000 -0.000002 0.007077 9 H -0.005596 0.002204 -0.000004 -0.000002 0.000010 -0.042873 10 C -0.022723 -0.000857 0.005946 -0.037228 0.436984 -0.053179 11 C -0.075465 0.005862 -0.041796 0.435141 -0.034989 -0.026461 12 C 0.576567 -0.034989 0.435140 -0.041795 0.005862 -0.073880 13 C 4.849375 0.436980 -0.037227 0.005946 -0.000857 0.453391 14 H 0.436980 0.547058 -0.005787 -0.000184 0.000033 -0.042872 15 H -0.037227 -0.005787 0.541727 -0.005178 -0.000184 0.007077 16 H 0.005946 -0.000184 -0.005178 0.541727 -0.005788 -0.000684 17 H -0.000857 0.000033 -0.000184 -0.005788 0.547059 0.006885 18 C 0.453391 -0.042872 0.007077 -0.000684 0.006885 5.021055 Mulliken atomic charges: 1 1 C -0.068152 2 C -0.094046 3 C -0.094048 4 C -0.068148 5 C -0.060618 6 H 0.091315 7 H 0.101188 8 H 0.101188 9 H 0.091314 10 C -0.068144 11 C -0.094046 12 C -0.094049 13 C -0.068152 14 H 0.091316 15 H 0.101188 16 H 0.101187 17 H 0.091314 18 C -0.060606 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023162 2 C 0.007142 3 C 0.007140 4 C 0.023167 5 C -0.060618 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.023170 11 C 0.007141 12 C 0.007139 13 C 0.023164 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.060606 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1297.0112 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0509 YY= -51.2018 ZZ= -65.6942 XY= 0.0000 XZ= -0.0009 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9314 YY= 4.7805 ZZ= -9.7119 XY= 0.0000 XZ= -0.0009 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0003 ZZZ= 0.0000 XYY= 0.0003 XXY= -0.0001 XXZ= 0.0012 XZZ= -0.0000 YZZ= -0.0001 YYZ= -0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.2894 YYYY= -475.6115 ZZZZ= -76.5068 XXXY= 0.0006 XXXZ= 0.0234 YYYX= -0.0003 YYYZ= 0.0086 ZZZX= 0.0449 ZZZY= 0.0165 XXYY= -266.2431 XXZZ= -244.3149 YYZZ= -113.7791 XXYZ= 0.0026 YYXZ= 0.0110 ZZXY= -0.0002 N-N= 4.566406854370D+02 E-N=-1.805609634631D+03 KE= 3.828685952959D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.24604 16.01554 2 (A)--O -11.24504 16.02612 3 (A)--O -11.23906 16.01314 4 (A)--O -11.23902 16.01370 5 (A)--O -11.23877 16.01815 6 (A)--O -11.23868 16.01997 7 (A)--O -11.23776 16.02629 8 (A)--O -11.23772 16.02737 9 (A)--O -11.23702 16.03277 10 (A)--O -11.23700 16.03329 11 (A)--O -1.17307 1.43264 12 (A)--O -1.10613 1.46466 13 (A)--O -1.04869 1.53415 14 (A)--O -1.00680 1.57929 15 (A)--O -0.97854 1.57463 16 (A)--O -0.85322 1.47117 17 (A)--O -0.83437 1.48726 18 (A)--O -0.81003 1.29901 19 (A)--O -0.70654 1.41923 20 (A)--O -0.69705 1.02592 21 (A)--O -0.67532 1.20155 22 (A)--O -0.62361 1.21355 23 (A)--O -0.60998 1.32631 24 (A)--O -0.58245 1.21435 25 (A)--O -0.58234 1.47455 26 (A)--O -0.56326 1.29549 27 (A)--O -0.52998 0.84897 28 (A)--O -0.52456 1.32587 29 (A)--O -0.48787 1.53046 30 (A)--O -0.47744 1.41549 31 (A)--O -0.44540 0.92428 32 (A)--O -0.38383 0.99963 33 (A)--O -0.31771 1.06141 34 (A)--O -0.28653 1.08809 35 (A)--V 0.08580 1.16651 36 (A)--V 0.11689 1.20522 37 (A)--V 0.15559 0.47520 38 (A)--V 0.16751 0.46911 39 (A)--V 0.16826 0.45800 40 (A)--V 0.17220 1.13616 41 (A)--V 0.19888 0.49590 42 (A)--V 0.20176 0.47285 43 (A)--V 0.22063 0.53164 44 (A)--V 0.24121 0.58336 45 (A)--V 0.26493 0.55341 46 (A)--V 0.27002 1.30459 47 (A)--V 0.37514 1.13423 48 (A)--V 0.38345 1.35660 49 (A)--V 0.40612 1.10439 50 (A)--V 0.42936 1.21007 51 (A)--V 0.44819 1.07082 52 (A)--V 0.45056 1.44015 53 (A)--V 0.45687 1.25868 54 (A)--V 0.47368 1.27236 55 (A)--V 0.49509 1.07286 56 (A)--V 0.50266 1.30868 57 (A)--V 0.56071 1.23203 58 (A)--V 0.56624 1.23456 59 (A)--V 0.57714 1.45572 60 (A)--V 0.58453 1.60797 61 (A)--V 0.59385 1.25950 62 (A)--V 0.61109 1.80042 63 (A)--V 0.61237 1.38363 64 (A)--V 0.61418 1.44130 65 (A)--V 0.62549 1.34314 66 (A)--V 0.63243 1.77272 67 (A)--V 0.64341 1.78079 68 (A)--V 0.65661 1.55034 69 (A)--V 0.66084 1.40842 70 (A)--V 0.66446 1.34328 71 (A)--V 0.67301 1.78058 72 (A)--V 0.71448 1.78767 73 (A)--V 0.72532 1.61413 74 (A)--V 0.73555 1.55952 75 (A)--V 0.74530 1.69682 76 (A)--V 0.74819 1.54153 77 (A)--V 0.79973 1.89284 78 (A)--V 0.80970 1.73425 79 (A)--V 0.81986 1.73930 80 (A)--V 0.82340 1.69270 81 (A)--V 0.82527 1.92873 82 (A)--V 0.83699 1.88348 83 (A)--V 0.83796 1.59788 84 (A)--V 0.84932 1.51081 85 (A)--V 0.86104 2.16357 86 (A)--V 0.88736 1.70412 87 (A)--V 0.91465 1.65144 88 (A)--V 0.91956 1.91215 89 (A)--V 0.93893 2.47574 90 (A)--V 0.95718 2.21212 91 (A)--V 1.00549 1.84069 92 (A)--V 1.02499 1.78391 93 (A)--V 1.04113 2.80381 94 (A)--V 1.05795 2.79484 95 (A)--V 1.09098 3.32673 96 (A)--V 1.09402 2.90848 97 (A)--V 1.11182 2.19922 98 (A)--V 1.12676 1.95721 99 (A)--V 1.16141 1.81050 100 (A)--V 1.16530 1.85770 101 (A)--V 1.17126 2.15950 102 (A)--V 1.21068 1.91050 103 (A)--V 1.24387 1.98340 104 (A)--V 1.24464 2.28724 105 (A)--V 1.27082 1.90706 106 (A)--V 1.29319 1.98593 107 (A)--V 1.30552 1.94437 108 (A)--V 1.31445 2.14235 109 (A)--V 1.34214 1.96914 110 (A)--V 1.35199 1.99273 111 (A)--V 1.35435 2.41140 112 (A)--V 1.39849 2.09055 113 (A)--V 1.41097 2.06894 114 (A)--V 1.48063 2.64114 115 (A)--V 1.49755 2.30264 116 (A)--V 1.56620 2.26587 117 (A)--V 1.62520 2.30566 118 (A)--V 1.66762 2.37577 119 (A)--V 1.69601 2.55119 120 (A)--V 1.70881 2.44735 121 (A)--V 1.73105 2.62513 122 (A)--V 1.74467 2.35586 123 (A)--V 1.76521 2.47677 124 (A)--V 1.76659 2.69262 125 (A)--V 1.81307 2.38394 126 (A)--V 1.81327 2.48558 127 (A)--V 1.82963 2.66166 128 (A)--V 1.84915 2.77843 129 (A)--V 1.86097 2.53901 130 (A)--V 1.87134 2.53694 131 (A)--V 1.88189 2.73831 132 (A)--V 1.88306 2.68662 133 (A)--V 1.95887 2.67823 134 (A)--V 2.00366 2.49879 135 (A)--V 2.00790 2.82571 136 (A)--V 2.01223 2.93558 137 (A)--V 2.01686 2.54213 138 (A)--V 2.03033 2.69946 139 (A)--V 2.04445 2.57091 140 (A)--V 2.07746 2.82577 141 (A)--V 2.09925 2.91783 142 (A)--V 2.15336 3.14911 143 (A)--V 2.15507 3.21219 144 (A)--V 2.17852 2.94438 145 (A)--V 2.18922 3.10401 146 (A)--V 2.19747 3.11260 147 (A)--V 2.21281 3.18057 148 (A)--V 2.21673 3.28802 149 (A)--V 2.21746 3.16488 150 (A)--V 2.21913 3.35872 151 (A)--V 2.26015 3.00234 152 (A)--V 2.26994 3.65917 153 (A)--V 2.32785 3.05656 154 (A)--V 2.34559 3.64486 155 (A)--V 2.37643 4.07596 156 (A)--V 2.41617 3.91163 157 (A)--V 2.42944 3.08575 158 (A)--V 2.49652 3.23380 159 (A)--V 2.50208 3.26764 160 (A)--V 2.51225 3.83158 161 (A)--V 2.51735 4.06557 162 (A)--V 2.61317 4.52306 163 (A)--V 2.63957 4.43081 164 (A)--V 2.67759 4.24491 165 (A)--V 2.69642 3.56607 166 (A)--V 2.73083 3.51328 167 (A)--V 2.73633 3.95293 168 (A)--V 2.74915 4.36972 169 (A)--V 2.80874 4.44231 170 (A)--V 2.86810 4.09484 171 (A)--V 2.90314 4.03999 172 (A)--V 2.91211 4.03409 173 (A)--V 2.91686 3.85625 174 (A)--V 2.92139 4.06476 175 (A)--V 2.93872 3.87825 176 (A)--V 2.94181 6.36524 177 (A)--V 2.96899 3.92828 178 (A)--V 2.97157 3.97966 179 (A)--V 2.98276 4.16660 180 (A)--V 2.98678 4.23199 181 (A)--V 2.99139 4.10212 182 (A)--V 3.00163 6.32997 183 (A)--V 3.02712 4.25893 184 (A)--V 3.08864 6.23630 185 (A)--V 3.09445 4.54464 186 (A)--V 3.14272 6.24882 187 (A)--V 3.14820 6.31287 188 (A)--V 3.18542 4.77115 189 (A)--V 3.19004 4.97277 190 (A)--V 3.24954 6.41328 191 (A)--V 3.25313 6.45605 192 (A)--V 3.27803 6.45824 193 (A)--V 3.30573 4.85414 194 (A)--V 3.32657 5.09028 195 (A)--V 3.42381 6.40668 196 (A)--V 3.47013 6.57653 197 (A)--V 3.59015 7.18251 198 (A)--V 3.62249 7.28460 199 (A)--V 3.73228 7.26099 200 (A)--V 3.74521 7.27921 201 (A)--V 3.77880 7.15130 202 (A)--V 3.80124 7.36383 203 (A)--V 3.84485 6.12032 204 (A)--V 3.87317 6.95603 205 (A)--V 3.88851 6.97319 206 (A)--V 3.89934 6.98734 207 (A)--V 3.98205 6.66750 208 (A)--V 4.02494 6.00640 209 (A)--V 4.06803 7.19626 210 (A)--V 4.40996 6.90732 211 (A)--V 4.41858 6.98217 212 (A)--V 4.43519 7.01161 213 (A)--V 4.43621 7.08078 214 (A)--V 4.56785 7.34984 215 (A)--V 4.59504 7.26396 216 (A)--V 4.76741 7.43582 217 (A)--V 5.23857 7.86008 218 (A)--V 5.25598 7.89257 219 (A)--V 24.60831 60.28763 220 (A)--V 24.91311 60.40433 221 (A)--V 25.02057 60.44561 222 (A)--V 25.08077 60.45602 223 (A)--V 25.10199 60.46891 224 (A)--V 25.16254 60.43668 225 (A)--V 25.25822 60.51415 226 (A)--V 25.26357 60.50474 227 (A)--V 25.33136 60.49860 228 (A)--V 25.33402 60.51532 Total kinetic energy from orbitals= 3.828685952959D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Sep 30 23:00:06 2008, MaxMem= 262144000 cpu: 1.9 (Enter /usr/local/g03c02/g03/l9999.exe) Test job not archived. 1\1\GINC-IPF243\FOpt\RMP2-FC\6-311G(d,p)\C10H8\CCGUSER\30-Sep-2008\0\\ #P MP2/6-311G** OPT POP=REG GFINPUT GFPRINT IOP(6/7=3) SCF=DIRECT 5D\\ Gaussian Test Job Napthalene\\0,1\C,1.2434680185,-1.4058638608,0.00002 73741\C,2.4366810245,-0.7087295859,0.0001148304\C,2.4366939477,0.70870 48304,0.0002572295\C,1.2434783493,1.4058407278,0.0001323188\C,0.000000 8887,0.7172639723,0.0000686852\H,1.2398550863,2.493946431,0.0001877713 \H,3.3807160303,1.2468844001,0.0003327722\H,3.3806912083,-1.2469319262 ,0.0002188042\H,1.2398450417,-2.4939707753,-0.0000999335\C,-1.24345121 18,1.4058607743,-0.0000083033\C,-2.4366721829,0.7087380602,-0.00009856 67\C,-2.4366974593,-0.7086788848,-0.000202261\C,-1.2434902099,-1.40584 54153,-0.0001647066\H,-1.2399009644,-2.4939528702,-0.0002399369\H,-3.3 807373308,-1.2468659794,-0.0002583334\H,-3.3806771355,1.2469603943,-0. 0001239684\H,-1.2398078652,2.4939600472,0.0000723969\C,-0.00000851,-0. 7172955717,-0.0001415291\\Version=IA64L-G03RevC.02\State=1-A\HF=-383.4 306428\MP2=-384.7958637\RMSD=7.290e-09\RMSF=7.939e-05\Dipole=0.0000017 ,0.0000123,0.0000089\PG=C01 [X(C10H8)]\\@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 45 minutes 31.1 seconds. File lengths (MBytes): RWF= 564 Int= 0 D2E= 0 Chk= 16 Scr= 8 Normal termination of Gaussian 03 at Tue Sep 30 23:00:10 2008. Job ran on Machine=ipf243 THE_END_OF_FILE THE_END_OF_FILE THE_END_OF_FILE THE_END_OF_FILE THE_END_OF_FILE