Entering Link 1 = C:\G03W\l1.exe PID= 1816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.05, 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., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 15-May-2009 ********************************************** %chk=C:/Ziegler/benzene.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------- # hf geom=connectivity pop=full gfprint --------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------- benzene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 Variables: B1 1.39497 B2 1.39509 B3 1.39499 B4 1.39511 B5 1.39499 B6 1.08643 B7 1.08637 B8 1.08643 B9 1.08638 B10 1.08637 B11 1.08639 A1 120.00023 A2 120.00027 A3 119.99797 A4 120.00125 A5 120.0014 A6 120.00174 A7 120.00542 A8 119.99735 A9 120.00335 A10 119.99644 D1 -0.00476 D2 0.00529 D3 0. D4 -180. D5 -179.99251 D6 179.99207 D7 180. D8 -180. D9 179.99727 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.394974 3 6 0 1.208181 0.000000 2.092525 4 6 0 2.416283 -0.000100 1.395041 5 6 0 2.416246 -0.000089 -0.000069 6 6 0 1.208144 0.000022 -0.697560 7 1 0 1.208113 0.000031 -1.783994 8 1 0 -0.940810 0.000123 -0.543215 9 1 0 -0.940827 0.000113 1.938280 10 1 0 1.208127 0.000000 3.178909 11 1 0 3.357135 -0.000100 1.938180 12 1 0 3.357104 -0.000123 -0.543229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394974 0.000000 3 C 2.416270 1.395091 0.000000 4 C 2.790083 2.416283 1.394989 0.000000 5 C 2.416246 2.790053 2.416272 1.395110 0.000000 6 C 1.395064 2.416260 2.790084 2.416315 1.394992 7 H 2.154570 3.400790 3.876518 3.400873 2.154524 8 H 1.086372 2.154460 3.400777 3.876456 3.400710 9 H 2.154550 1.086433 2.154537 3.400779 3.876486 10 H 3.400740 2.154528 1.086384 2.154490 3.400802 11 H 3.876454 3.400798 2.154490 1.086371 2.154549 12 H 3.400771 3.876438 3.400744 2.154537 1.086386 6 7 8 9 10 6 C 0.000000 7 H 1.086434 0.000000 8 H 2.154490 2.481411 0.000000 9 H 3.400842 4.298053 2.481494 0.000000 10 H 3.876468 4.962903 4.297922 2.481363 0.000000 11 H 3.400777 4.298008 4.962827 4.297963 2.481461 12 H 2.154494 2.481463 4.297913 4.962872 4.297954 11 12 11 H 0.000000 12 H 2.481408 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 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 0.942109 1.028846 -0.000034 2 6 0 -0.419897 1.330333 -0.000027 3 6 0 -1.362077 0.301462 0.000031 4 6 0 -0.942177 -1.028830 -0.000020 5 6 0 0.419970 -1.330310 -0.000017 6 6 0 1.362074 -0.301504 0.000037 7 1 0 2.422839 -0.536276 0.000040 8 1 0 1.675816 1.830020 0.000044 9 1 0 -0.747027 2.366345 0.000048 10 1 0 -2.422774 0.536308 0.000037 11 1 0 -1.675819 -1.830061 0.000024 12 1 0 0.746951 -2.366320 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6991250 5.6989872 2.8495280 Standard basis: STO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 1.780327563967 1.944237940693 -0.000064840271 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.780327563967 1.944237940693 -0.000064840271 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C2 Shell 3 S 3 bf 6 - 6 -0.793489761107 2.513964301387 -0.000050226531 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C2 Shell 4 SP 3 bf 7 - 10 -0.793489761107 2.513964301387 -0.000050226531 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C3 Shell 5 S 3 bf 11 - 11 -2.573953083301 0.569680646924 0.000057770361 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C3 Shell 6 SP 3 bf 12 - 15 -2.573953083301 0.569680646924 0.000057770361 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C4 Shell 7 S 3 bf 16 - 16 -1.780455653039 -1.944207441552 -0.000038525847 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C4 Shell 8 SP 3 bf 17 - 20 -1.780455653039 -1.944207441552 -0.000038525847 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C5 Shell 9 S 3 bf 21 - 21 0.793627773126 -2.513921061656 -0.000031985090 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C5 Shell 10 SP 3 bf 22 - 25 0.793627773126 -2.513921061656 -0.000031985090 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom C6 Shell 11 S 3 bf 26 - 26 2.573947655993 -0.569759343143 0.000070848187 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C6 Shell 12 SP 3 bf 27 - 30 2.573947655993 -0.569759343143 0.000070848187 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H7 Shell 13 S 3 bf 31 - 31 4.578501860319 -1.013415132058 0.000075942010 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H8 Shell 14 S 3 bf 32 - 32 3.166833030537 3.458236054899 0.000083422538 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H9 Shell 15 S 3 bf 33 - 33 -1.411676912125 4.471744744536 0.000090063048 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H10 Shell 16 S 3 bf 34 - 34 -4.578379586357 1.013475711272 0.000069146750 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H11 Shell 17 S 3 bf 35 - 35 -3.166838445867 -3.458314743474 0.000045565121 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H12 Shell 18 S 3 bf 36 - 36 1.411533079663 -4.471696891092 -0.000022384317 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 36 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.3994051908 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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 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) Virtual (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. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 668485. SCF Done: E(RHF) = -227.890797899 A.U. after 4 cycles Convg = 0.2849D-04 -V/T = 2.0085 S**2 = 0.0000 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.02913 -11.02913 -11.02911 -11.02878 -11.02878 Alpha occ. eigenvalues -- -11.02863 -1.08968 -0.95435 -0.95434 -0.76637 Alpha occ. eigenvalues -- -0.76637 -0.66144 -0.59364 -0.55305 -0.53359 Alpha occ. eigenvalues -- -0.53358 -0.45597 -0.43252 -0.43251 -0.27973 Alpha occ. eigenvalues -- -0.27972 Alpha virt. eigenvalues -- 0.26873 0.26874 0.50358 0.57745 0.64733 Alpha virt. eigenvalues -- 0.64735 0.71896 0.73337 0.73338 0.88318 Alpha virt. eigenvalues -- 0.88321 0.89627 0.89628 1.08656 1.14943 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.02913 -11.02913 -11.02911 -11.02878 -11.02878 1 1 C 1S 0.56663 0.24723 0.33912 0.51467 -0.26061 2 2S 0.01638 0.00715 0.00727 0.02250 -0.01144 3 2PX 0.00154 -0.00239 0.00101 -0.00250 -0.00193 4 2PY -0.00056 0.00256 0.00106 -0.00011 0.00300 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 C 1S 0.49963 -0.32751 0.37486 -0.48719 -0.30199 7 2S 0.01438 -0.00981 0.00834 -0.02127 -0.01322 8 2PX -0.00232 -0.00280 -0.00010 -0.00251 0.00281 9 2PY -0.00013 -0.00112 0.00153 0.00095 0.00198 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 C 1S -0.02657 -0.54430 0.43454 -0.02079 0.57253 12 2S -0.00109 -0.01603 0.01001 -0.00088 0.02482 13 2PX -0.00091 0.00055 -0.00145 0.00079 0.00190 14 2PY -0.00361 0.00035 0.00069 0.00383 -0.00023 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S -0.47952 -0.20612 0.46914 0.50477 -0.25582 17 2S -0.01430 -0.00620 0.01111 0.02190 -0.01113 18 2PX 0.00132 -0.00245 -0.00106 0.00245 0.00200 19 2PY -0.00076 0.00242 -0.00116 0.00004 -0.00300 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 C 1S -0.41628 0.36061 0.43315 -0.47396 -0.31777 22 2S -0.01247 0.01042 0.01002 -0.02057 -0.01385 23 2PX -0.00219 -0.00277 0.00084 0.00252 -0.00279 24 2PY -0.00041 -0.00129 -0.00136 -0.00086 -0.00202 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.10234 0.58986 0.36619 -0.03927 0.57473 27 2S 0.00268 0.01718 0.00803 -0.00173 0.02506 28 2PX -0.00059 0.00067 0.00154 -0.00071 -0.00196 29 2PY -0.00370 0.00029 0.00003 -0.00383 0.00020 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 H 1S -0.00069 -0.00391 -0.00254 0.00027 -0.00398 32 8 H 1S -0.00376 -0.00164 -0.00237 -0.00357 0.00181 33 9 H 1S -0.00332 0.00216 -0.00260 0.00338 0.00209 34 10 H 1S 0.00016 0.00360 -0.00300 0.00014 -0.00396 35 11 H 1S 0.00316 0.00136 -0.00323 -0.00349 0.00177 36 12 H 1S 0.00274 -0.00239 -0.00299 0.00328 0.00220 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.02863 -1.08968 -0.95435 -0.95434 -0.76637 1 1 C 1S -0.39297 -0.10469 0.13607 0.05425 -0.11164 2 2S -0.02042 0.26493 -0.36727 -0.14643 0.32904 3 2PX 0.00163 -0.04184 -0.01818 0.09629 0.09205 4 2PY 0.00179 -0.04568 0.05161 -0.07423 0.02696 5 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 6 2 C 1S 0.39806 -0.10469 0.02107 0.14496 0.07710 7 2S 0.02066 0.26492 -0.05687 -0.39127 -0.22725 8 2PX 0.00066 0.01866 -0.12426 0.00958 0.17979 9 2PY -0.00236 -0.05907 -0.03503 0.03185 -0.00265 10 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 11 3 C 1S -0.41281 -0.10468 -0.11503 0.09071 0.03456 12 2S -0.02125 0.26491 0.31047 -0.24484 -0.10186 13 2PX -0.00241 0.06048 0.00383 -0.03891 -0.02282 14 2PY 0.00060 -0.01339 -0.08358 -0.09623 -0.22060 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 C 1S 0.41433 -0.10468 -0.13608 -0.05423 -0.11164 17 2S 0.02137 0.26490 0.36730 0.14638 0.32906 18 2PX 0.00168 0.04182 -0.01820 0.09626 -0.09203 19 2PY 0.00185 0.04569 0.05165 -0.07421 -0.02698 20 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 21 5 C 1S -0.40971 -0.10468 -0.02105 -0.14497 0.07709 22 2S -0.02115 0.26490 0.05683 0.39129 -0.22720 23 2PX 0.00080 -0.01863 -0.12425 0.00964 -0.17977 24 2PY -0.00235 0.05907 -0.03504 0.03186 0.00264 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.40008 -0.10469 0.11500 -0.09074 0.03454 27 2S 0.02071 0.26492 -0.31040 0.24491 -0.10180 28 2PX -0.00240 -0.06049 0.00384 -0.03893 0.02284 29 2PY 0.00046 0.01339 -0.08355 -0.09625 0.22058 30 2PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 31 7 H 1S -0.00287 0.04694 -0.08529 0.06730 -0.05378 32 8 H 1S 0.00282 0.04695 -0.10094 -0.04024 0.17389 33 9 H 1S -0.00285 0.04695 -0.01562 -0.10752 -0.12008 34 10 H 1S 0.00295 0.04695 0.08532 -0.06729 -0.05383 35 11 H 1S -0.00297 0.04695 0.10094 0.04023 0.17389 36 12 H 1S 0.00293 0.04695 0.01562 0.10754 -0.12005 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.76637 -0.66144 -0.59364 -0.55305 -0.53359 1 1 C 1S 0.02455 0.00893 0.06527 0.00000 0.02559 2 2S -0.07236 -0.03645 -0.21916 0.00001 -0.08082 3 2PX 0.15430 -0.15829 -0.11068 0.24497 0.21947 4 2PY -0.16575 -0.17284 -0.12085 -0.22432 0.28047 5 2PZ 0.00000 -0.00001 -0.00001 0.00001 0.00001 6 2 C 1S 0.08440 0.00892 -0.06528 0.00001 0.00654 7 2S -0.24875 -0.03644 0.21919 -0.00001 -0.02065 8 2PX -0.12997 0.07056 -0.04934 -0.31674 -0.12144 9 2PY -0.10604 -0.22346 0.15624 -0.09993 0.05705 10 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 11 3 C 1S -0.10896 0.00893 0.06528 0.00000 -0.01903 12 2S 0.32115 -0.03645 -0.21918 0.00000 0.06009 13 2PX -0.09328 0.22881 0.15996 0.07177 0.24266 14 2PY -0.05088 -0.05068 -0.03539 0.32426 -0.12649 15 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 16 4 C 1S 0.02457 0.00891 -0.06527 0.00000 -0.02559 17 2S -0.07243 -0.03641 0.21916 0.00001 0.08082 18 2PX -0.15427 0.15825 -0.11069 0.24496 0.21942 19 2PY 0.16576 0.17283 -0.12090 -0.22427 0.28055 20 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 21 5 C 1S 0.08441 0.00893 0.06528 0.00000 -0.00654 22 2S -0.24879 -0.03646 -0.21917 0.00002 0.02068 23 2PX 0.12997 -0.07055 -0.04929 -0.31672 -0.12139 24 2PY 0.10608 0.22348 0.15624 -0.09994 0.05696 25 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 26 6 C 1S -0.10897 0.00892 -0.06528 0.00000 0.01903 27 2S 0.32118 -0.03644 0.21919 0.00000 -0.06009 28 2PX 0.09327 -0.22880 0.15998 0.07171 0.24259 29 2PY 0.05092 0.05065 -0.03540 0.32429 -0.12641 30 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 31 7 H 1S 0.16971 -0.17571 0.23191 -0.00005 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2.07003 22 2S -0.21012 0.79634 23 2PX -0.00060 0.00567 0.60586 24 2PY 0.00190 -0.01803 -0.00388 0.61692 25 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.78890 26 6 C 1S 0.02417 -0.06315 -0.07437 -0.08229 -0.00001 27 2S -0.06315 0.09546 0.19113 0.22052 0.00003 28 2PX 0.07544 -0.20289 -0.21388 -0.22979 -0.00003 29 2PY 0.08131 -0.20977 -0.24037 -0.25534 0.00000 30 2PZ 0.00001 -0.00002 -0.00003 -0.00002 0.50633 31 7 H 1S 0.02710 -0.09953 -0.11959 -0.04085 -0.00001 32 8 H 1S -0.01703 0.06531 0.05764 0.06855 0.00000 33 9 H 1S -0.00205 0.00734 -0.00132 0.00415 0.00000 34 10 H 1S -0.01703 0.06532 -0.08656 0.02304 0.00000 35 11 H 1S 0.02710 -0.09954 0.12137 0.03521 0.00000 36 12 H 1S -0.10954 0.28687 0.16667 -0.52802 0.00000 26 27 28 29 30 26 6 C 1S 2.07003 27 2S -0.21012 0.79633 28 2PX -0.00195 0.01847 0.61751 29 2PY 0.00043 -0.00407 -0.00285 0.60527 30 2PZ -0.00001 0.00003 -0.00001 0.00001 0.78890 31 7 H 1S -0.10954 0.28689 0.54061 -0.11965 0.00001 32 8 H 1S 0.02710 -0.09954 -0.02442 -0.12400 0.00000 33 9 H 1S -0.01703 0.06532 -0.03055 0.08420 -0.00001 34 10 H 1S -0.00205 0.00734 -0.00425 0.00095 0.00001 35 11 H 1S -0.01702 0.06530 -0.06321 -0.06343 -0.00001 36 12 H 1S 0.02710 -0.09953 0.03019 0.12272 0.00000 31 32 33 34 35 31 7 H 1S 0.59928 32 8 H 1S -0.06997 0.59927 33 9 H 1S -0.03899 -0.06998 0.59929 34 10 H 1S 0.01575 -0.03899 -0.06997 0.59927 35 11 H 1S -0.03899 0.01575 -0.03899 -0.06998 0.59926 36 12 H 1S -0.06998 -0.03899 0.01575 -0.03899 -0.06996 36 36 12 H 1S 0.59928 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07003 2 2S -0.05218 0.79631 3 2PX 0.00000 0.00000 0.61080 4 2PY 0.00000 0.00000 0.00000 0.61199 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.78891 6 2 C 1S 0.00000 -0.00240 -0.00667 -0.00032 0.00000 7 2S -0.00240 0.03505 0.10903 0.00465 0.00000 8 2PX -0.00665 0.10772 0.13579 0.01202 0.00000 9 2PY -0.00034 0.00596 0.01081 -0.00392 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.10885 11 3 C 1S 0.00000 0.00003 0.00009 0.00001 0.00000 12 2S 0.00003 -0.00233 -0.00691 -0.00075 0.00000 13 2PX 0.00009 -0.00701 -0.00959 -0.00019 0.00000 14 2PY 0.00001 -0.00064 -0.00176 0.00028 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 16 4 C 1S 0.00000 0.00001 0.00001 0.00001 0.00000 17 2S 0.00001 -0.00138 -0.00083 -0.00100 0.00000 18 2PX 0.00001 -0.00084 0.00029 -0.00165 0.00000 19 2PY 0.00001 -0.00100 -0.00165 0.00014 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00348 21 5 C 1S 0.00000 0.00003 0.00000 0.00009 0.00000 22 2S 0.00003 -0.00233 -0.00040 -0.00726 0.00000 23 2PX 0.00001 -0.00032 0.00037 -0.00111 0.00000 24 2PY 0.00009 -0.00734 0.00005 -0.01056 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 26 6 C 1S 0.00000 -0.00240 -0.00062 -0.00636 0.00000 27 2S -0.00240 0.03504 0.00941 0.10427 0.00000 28 2PX -0.00065 0.01119 -0.00686 0.02030 0.00000 29 2PY -0.00633 0.10249 0.02194 0.11932 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.10878 31 7 H 1S 0.00015 -0.00971 -0.00788 -0.00799 0.00000 32 8 H 1S -0.00688 0.14138 0.11833 0.14109 0.00000 33 9 H 1S 0.00015 -0.00970 -0.00938 -0.00649 0.00000 34 10 H 1S 0.00000 0.00043 0.00096 -0.00002 0.00000 35 11 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 36 12 H 1S 0.00000 0.00043 -0.00001 0.00095 0.00000 6 7 8 9 10 6 2 C 1S 2.07003 7 2S -0.05219 0.79634 8 2PX 0.00000 0.00000 0.60586 9 2PY 0.00000 0.00000 0.00000 0.61692 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.78890 11 3 C 1S 0.00000 -0.00240 -0.00316 -0.00382 0.00000 12 2S -0.00240 0.03504 0.05030 0.06338 0.00000 13 2PX -0.00321 0.05340 0.00700 0.06215 0.00000 14 2PY -0.00377 0.06028 0.06501 0.02054 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.10877 16 4 C 1S 0.00000 0.00003 0.00001 0.00009 0.00000 17 2S 0.00003 -0.00233 -0.00032 -0.00734 0.00000 18 2PX 0.00000 -0.00040 0.00037 0.00005 0.00000 19 2PY 0.00009 -0.00726 -0.00111 -0.01056 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 21 5 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 22 2S 0.00001 -0.00138 -0.00017 -0.00167 0.00000 23 2PX 0.00000 -0.00017 -0.00016 -0.00055 0.00000 24 2PY 0.00001 -0.00167 -0.00055 -0.00162 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00348 26 6 C 1S 0.00000 0.00003 0.00006 0.00004 0.00000 27 2S 0.00003 -0.00233 -0.00407 -0.00358 0.00000 28 2PX 0.00005 -0.00426 -0.00322 -0.00157 0.00000 29 2PY 0.00005 -0.00340 -0.00430 -0.00216 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 31 7 H 1S 0.00000 0.00043 0.00080 0.00014 0.00000 32 8 H 1S 0.00015 -0.00971 -0.01485 -0.00103 0.00000 33 9 H 1S -0.00688 0.14138 0.02351 0.23589 0.00000 34 10 H 1S 0.00015 -0.00971 -0.01398 -0.00189 0.00000 35 11 H 1S 0.00000 0.00043 0.00023 0.00070 0.00000 36 12 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 11 12 13 14 15 11 3 C 1S 2.07003 12 2S -0.05219 0.79633 13 2PX 0.00000 0.00000 0.61752 14 2PY 0.00000 0.00000 0.00000 0.60527 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.78890 16 4 C 1S 0.00000 -0.00240 -0.00065 -0.00634 0.00000 17 2S -0.00240 0.03505 0.01119 0.10249 0.00000 18 2PX -0.00062 0.00941 -0.00686 0.02195 0.00000 19 2PY -0.00636 0.10428 0.02029 0.11932 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.10885 21 5 C 1S 0.00000 0.00003 0.00005 0.00005 0.00000 22 2S 0.00003 -0.00233 -0.00426 -0.00340 0.00000 23 2PX 0.00006 -0.00407 -0.00322 -0.00430 0.00000 24 2PY 0.00004 -0.00358 -0.00157 -0.00216 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 26 6 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 27 2S 0.00001 -0.00138 -0.00175 -0.00009 0.00000 28 2PX 0.00001 -0.00175 -0.00195 -0.00030 0.00000 29 2PY 0.00000 -0.00009 -0.00030 -0.00034 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00348 31 7 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 32 8 H 1S 0.00000 0.00043 0.00062 0.00031 0.00000 33 9 H 1S 0.00015 -0.00971 -0.00108 -0.01479 0.00000 34 10 H 1S -0.00688 0.14138 0.24729 0.01212 0.00000 35 11 H 1S 0.00015 -0.00971 -0.00045 -0.01543 0.00000 36 12 H 1S 0.00000 0.00043 0.00021 0.00073 0.00000 16 17 18 19 20 16 4 C 1S 2.07003 17 2S -0.05219 0.79633 18 2PX 0.00000 0.00000 0.61080 19 2PY 0.00000 0.00000 0.00000 0.61199 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.78890 21 5 C 1S 0.00000 -0.00240 -0.00666 -0.00032 0.00000 22 2S -0.00240 0.03504 0.10902 0.00465 0.00000 23 2PX -0.00664 0.10771 0.13580 0.01202 0.00000 24 2PY -0.00034 0.00596 0.01081 -0.00392 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.10877 26 6 C 1S 0.00000 0.00003 0.00009 0.00001 0.00000 27 2S 0.00003 -0.00233 -0.00691 -0.00075 0.00000 28 2PX 0.00009 -0.00701 -0.00958 -0.00019 0.00000 29 2PY 0.00001 -0.00064 -0.00176 0.00028 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 31 7 H 1S 0.00000 0.00043 0.00096 -0.00002 0.00000 32 8 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 33 9 H 1S 0.00000 0.00043 -0.00001 0.00095 0.00000 34 10 H 1S 0.00015 -0.00971 -0.00788 -0.00799 0.00000 35 11 H 1S -0.00688 0.14139 0.11831 0.14111 0.00000 36 12 H 1S 0.00015 -0.00971 -0.00938 -0.00649 0.00000 21 22 23 24 25 21 5 C 1S 2.07003 22 2S -0.05219 0.79634 23 2PX 0.00000 0.00000 0.60586 24 2PY 0.00000 0.00000 0.00000 0.61692 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.78890 26 6 C 1S 0.00000 -0.00240 -0.00316 -0.00382 0.00000 27 2S -0.00240 0.03505 0.05030 0.06338 0.00000 28 2PX -0.00321 0.05340 0.00700 0.06215 0.00000 29 2PY -0.00377 0.06029 0.06502 0.02053 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.10884 31 7 H 1S 0.00015 -0.00971 -0.01398 -0.00189 0.00000 32 8 H 1S 0.00000 0.00043 0.00023 0.00070 0.00000 33 9 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 34 10 H 1S 0.00000 0.00043 0.00080 0.00014 0.00000 35 11 H 1S 0.00015 -0.00971 -0.01485 -0.00103 0.00000 36 12 H 1S -0.00688 0.14138 0.02350 0.23591 0.00000 26 27 28 29 30 26 6 C 1S 2.07003 27 2S -0.05219 0.79633 28 2PX 0.00000 0.00000 0.61751 29 2PY 0.00000 0.00000 0.00000 0.60527 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.78890 31 7 H 1S -0.00688 0.14138 0.24729 0.01211 0.00000 32 8 H 1S 0.00015 -0.00971 -0.00045 -0.01543 0.00000 33 9 H 1S 0.00000 0.00043 0.00021 0.00073 0.00000 34 10 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 35 11 H 1S 0.00000 0.00043 0.00062 0.00031 0.00000 36 12 H 1S 0.00015 -0.00971 -0.00108 -0.01479 0.00000 31 32 33 34 35 31 7 H 1S 0.59928 32 8 H 1S -0.00359 0.59927 33 9 H 1S -0.00003 -0.00359 0.59929 34 10 H 1S 0.00000 -0.00003 -0.00359 0.59927 35 11 H 1S -0.00003 0.00000 -0.00003 -0.00359 0.59926 36 12 H 1S -0.00359 -0.00003 0.00000 -0.00003 -0.00359 36 36 12 H 1S 0.59928 Gross orbital populations: 1 1 1 C 1S 1.99277 2 2S 1.13654 3 2PX 0.96533 4 2PY 0.96752 5 2PZ 1.00001 6 2 C 1S 1.99277 7 2S 1.13656 8 2PX 0.95615 9 2PY 0.97667 10 2PZ 1.00000 11 3 C 1S 1.99277 12 2S 1.13655 13 2PX 0.97778 14 2PY 0.95505 15 2PZ 1.00000 16 4 C 1S 1.99277 17 2S 1.13656 18 2PX 0.96530 19 2PY 0.96752 20 2PZ 1.00000 21 5 C 1S 1.99277 22 2S 1.13656 23 2PX 0.95614 24 2PY 0.97668 25 2PZ 1.00000 26 6 C 1S 1.99277 27 2S 1.13655 28 2PX 0.97778 29 2PY 0.95504 30 2PZ 1.00000 31 7 H 1S 0.93785 32 8 H 1S 0.93785 33 9 H 1S 0.93785 34 10 H 1S 0.93785 35 11 H 1S 0.93784 36 12 H 1S 0.93785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.773677 0.507212 -0.030156 -0.011355 -0.030158 0.507126 2 C 0.507212 4.773679 0.507116 -0.030155 -0.011357 -0.030155 3 C -0.030156 0.507116 4.773682 0.507207 -0.030156 -0.011355 4 C -0.011355 -0.030155 0.507207 4.773683 0.507112 -0.030152 5 C -0.030158 -0.011357 -0.030156 0.507112 4.773689 0.507206 6 C 0.507126 -0.030155 -0.011355 -0.030152 0.507206 4.773671 7 H -0.025431 0.001367 0.000029 0.001367 -0.025432 0.393908 8 H 0.393919 -0.025435 0.001367 0.000029 0.001367 -0.025435 9 H -0.025430 0.393907 -0.025435 0.001367 0.000029 0.001367 10 H 0.001367 -0.025434 0.393916 -0.025434 0.001367 0.000029 11 H 0.000029 0.001367 -0.025433 0.393919 -0.025432 0.001367 12 H 0.001367 0.000029 0.001367 -0.025434 0.393915 -0.025434 7 8 9 10 11 12 1 C -0.025431 0.393919 -0.025430 0.001367 0.000029 0.001367 2 C 0.001367 -0.025435 0.393907 -0.025434 0.001367 0.000029 3 C 0.000029 0.001367 -0.025435 0.393916 -0.025433 0.001367 4 C 0.001367 0.000029 0.001367 -0.025434 0.393919 -0.025434 5 C -0.025432 0.001367 0.000029 0.001367 -0.025432 0.393915 6 C 0.393908 -0.025435 0.001367 0.000029 0.001367 -0.025434 7 H 0.599282 -0.003588 -0.000032 0.000002 -0.000032 -0.003588 8 H -0.003588 0.599270 -0.003588 -0.000032 0.000002 -0.000032 9 H -0.000032 -0.003588 0.599285 -0.003588 -0.000032 0.000002 10 H 0.000002 -0.000032 -0.003588 0.599274 -0.003587 -0.000032 11 H -0.000032 0.000002 -0.000032 -0.003587 0.599264 -0.003587 12 H -0.003588 -0.000032 0.000002 -0.000032 -0.003587 0.599277 Mulliken atomic charges: 1 1 C -0.062165 2 C -0.062143 3 C -0.062150 4 C -0.062154 5 C -0.062150 6 C -0.062141 7 H 0.062148 8 H 0.062155 9 H 0.062146 10 H 0.062150 11 H 0.062155 12 H 0.062149 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000010 2 C 0.000003 3 C 0.000000 4 C 0.000001 5 C -0.000001 6 C 0.000007 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 454.6047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1914 YY= -31.1916 ZZ= -35.1058 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3049 YY= 1.3046 ZZ= -2.6095 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0004 ZZZ= 0.0000 XYY= -0.0010 XXY= 0.0003 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -260.3967 YYYY= -260.3931 ZZZZ= -28.5179 XXXY= -0.0008 XXXZ= 0.0001 YYYX= -0.0007 YYYZ= 0.0007 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.7981 XXZZ= -53.7786 YYZZ= -53.7777 XXYZ= 0.0002 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.033994051908D+02 E-N=-9.376221876945D+02 KE= 2.259626609954D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.02913 15.65001 2 (A)--O -11.02913 15.64988 3 (A)--O -11.02911 15.66680 4 (A)--O -11.02878 15.62583 5 (A)--O -11.02878 15.62583 6 (A)--O -11.02863 15.61284 7 (A)--O -1.08968 1.37541 8 (A)--O -0.95435 1.50531 9 (A)--O -0.95434 1.50530 10 (A)--O -0.76637 1.34315 11 (A)--O -0.76637 1.34317 12 (A)--O -0.66144 0.85416 13 (A)--O -0.59364 1.24372 14 (A)--O -0.55305 1.30823 15 (A)--O -0.53359 1.14226 16 (A)--O -0.53358 1.14226 17 (A)--O -0.45597 1.08388 18 (A)--O -0.43252 1.32866 19 (A)--O -0.43251 1.32864 20 (A)--O -0.27973 1.32299 21 (A)--O -0.27972 1.32300 22 (A)--V 0.26873 1.82342 23 (A)--V 0.26874 1.82343 24 (A)--V 0.50358 2.16520 25 (A)--V 0.57745 2.00142 26 (A)--V 0.64733 2.12886 27 (A)--V 0.64735 2.12889 28 (A)--V 0.71896 3.09921 29 (A)--V 0.73337 3.22349 30 (A)--V 0.73338 3.22351 31 (A)--V 0.88318 2.74577 32 (A)--V 0.88321 2.74580 33 (A)--V 0.89627 3.17030 34 (A)--V 0.89628 3.17031 35 (A)--V 1.08656 3.36251 36 (A)--V 1.14943 3.58236 Total kinetic energy from orbitals= 2.259626609954D+02 1|1|UNPC-UNK|SP|RHF|STO-3G|C6H6|PCUSER|15-May-2009|0||# HF GEOM=CONNEC TIVITY POP=FULL GFPRINT||benzene||0,1|C|C,1,1.39497413|C,2,1.39509104, 1,120.00023443|C,3,1.39498896,2,120.00027061,1,-0.00476022,0|C,4,1.395 11016,3,119.99797456,2,0.00529101,0|C,5,1.39499219,4,120.00124527,3,0. ,0|H,6,1.08643419,5,120.00140214,4,-180.,0|H,1,1.08637229,2,120.001735 5,3,-179.99251169,0|H,2,1.08643311,1,120.00541856,6,179.99207374,0|H,3 ,1.08638414,2,119.99734619,1,180.,0|H,4,1.08637106,3,120.00335243,2,-1 80.,0|H,5,1.08638588,4,119.99643631,3,179.99727391,0||Version=x86-Win3 2-G03RevB.05|State=1-A|HF=-227.8907979|RMSD=2.849e-005|Dipole=0.000019 5,0.0000249,0.0000096|PG=C01 [X(C6H6)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri May 15 12:57:50 2009.