Entering Gaussian System, Link 0=/progs/g98.a7/g98/g98 Initial command: /progs/g98.a7/g98/l1.exe /scr/giesen/gauss/benzene/Gau-16330.inp -scrdir=/scr/giesen/gauss/benzene/ Entering Link 1 = /progs/g98.a7/g98/l1.exe PID= 16331. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Linux-G98RevA.7 11-Apr-1999 7-May-2001 ********************************************* %chk=benzene.chk %mem=12000000 %nproc=2 Will use up to 2 processors via shared memory. -------------------------------------- # hf midix scf=(tight,direct) opt freq -------------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=20,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,32=2,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=20,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,32=2,38=4/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- benzene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 b2 C 2 b3 1 a3 C 3 b4 2 a4 1 d4 0 C 4 b5 3 a5 2 d5 0 C 5 b6 4 a6 3 d6 0 H 1 b7 2 a7 3 d7 0 H 2 b8 1 a8 3 d8 0 H 3 b9 2 a9 1 d9 0 H 4 b10 3 a10 2 d10 0 H 5 b11 4 a11 3 d11 0 H 6 b12 5 a12 4 d12 0 Variables: b2 1.44 b3 1.44002 a3 119.99953 b4 1.44002 a4 120.00093 d4 0. b5 1.44 a5 119.99953 d5 0. b6 1.44002 a6 119.99953 d6 0. b7 1.09003 a7 119.99915 d7 180. b8 1.09003 a8 119.99915 d8 180. b9 1.09 a9 119.99953 d9 180. b10 1.08994 a10 119.99869 d10 180. b11 1.08994 a11 120.00178 d11 180. b12 1.09 a12 119.99953 d12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.44 estimate D2E/DX2 ! ! R2 R(1,6) 1.44 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.44 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.44 estimate D2E/DX2 ! ! R7 R(3,9) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.44 estimate D2E/DX2 ! ! R9 R(4,10) 1.0899 estimate D2E/DX2 ! ! R10 R(5,6) 1.44 estimate D2E/DX2 ! ! R11 R(5,11) 1.0899 estimate D2E/DX2 ! ! R12 R(6,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9995 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9992 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0013 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9995 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9992 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0013 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0009 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9995 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.9995 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9995 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9987 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0018 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9995 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0018 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9987 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0009 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.9995 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9995 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0. estimate D2E/DX2 ! ! D2 D(6,1,2,8) 180. estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180. estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0. estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0. estimate D2E/DX2 ! ! D6 D(2,1,6,12) 180. estimate D2E/DX2 ! ! D7 D(7,1,6,5) 180. estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0. estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0. estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180. estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180. estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0. estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0. estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180. estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180. estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0. estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0. estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180. estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180. estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0. estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0. estimate D2E/DX2 ! ! D22 D(4,5,6,12) 180. estimate D2E/DX2 ! ! D23 D(11,5,6,1) 180. estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.440000 3 6 0 1.247100 0.000000 2.160000 4 6 0 2.494200 0.000000 1.440000 5 6 0 2.494200 0.000000 0.000000 6 6 0 1.247100 0.000000 -0.720000 7 1 0 -0.944000 0.000000 -0.545000 8 1 0 -0.944000 0.000000 1.985000 9 1 0 1.247100 0.000000 3.250000 10 1 0 3.438100 0.000000 1.985000 11 1 0 3.438100 0.000000 -0.545000 12 1 0 1.247100 0.000000 -1.810000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440000 0.000000 3 C 2.494165 1.440020 0.000000 4 C 2.880041 2.494200 1.440020 0.000000 5 C 2.494200 2.880041 2.494165 1.440000 0.000000 6 C 1.440020 2.494165 2.880000 2.494165 1.440020 7 H 1.090028 2.198036 3.481084 3.970069 3.481127 8 H 2.198036 1.090028 2.198077 3.481127 3.970069 9 H 3.481057 2.198035 1.090000 2.198035 3.481057 10 H 3.969982 3.481028 2.197978 1.089941 2.197993 11 H 3.481028 3.969982 3.481021 2.197993 1.089941 12 H 2.198035 3.481057 3.970000 3.481057 2.198035 6 7 8 9 10 6 C 0.000000 7 H 2.198077 0.000000 8 H 3.481084 2.530000 0.000000 9 H 3.970000 4.382116 2.530048 0.000000 10 H 3.481021 5.060010 4.382100 2.529962 0.000000 11 H 2.197978 4.382100 5.060010 4.382066 2.530000 12 H 1.090000 2.530048 4.382116 5.060000 4.382066 11 12 11 H 0.000000 12 H 2.529962 0.000000 Stoichiometry C6H6 Framework group C2V[SGV(C6H6)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.720000 1.247095 2 6 0 0.000000 -0.720000 1.247095 3 6 0 0.000000 -1.440000 -0.000005 4 6 0 0.000000 -0.720000 -1.247105 5 6 0 0.000000 0.720000 -1.247105 6 6 0 0.000000 1.440000 -0.000005 7 1 0 0.000000 1.265000 2.191095 8 1 0 0.000000 -1.265000 2.191095 9 1 0 0.000000 -2.530000 -0.000005 10 1 0 0.000000 -1.265000 -2.191005 11 1 0 0.000000 1.265000 -2.191005 12 1 0 0.000000 2.530000 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3762266 5.3760605 2.6880718 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions 108 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.8961054172 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 6 6 27 NBsUse= 66 1.00D-04 NBFU= 27 6 6 27 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 2864535. SCF Done: E(RHF) = -229.305143047 A.U. after 10 cycles Convg = 0.1274D-08 -V/T = 2.0131 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.18465 -11.18464 -11.18457 -11.18441 -11.18425 Alpha occ. eigenvalues -- -11.18424 -1.13208 -1.00450 -1.00449 -0.81600 Alpha occ. eigenvalues -- -0.81600 -0.69670 -0.64698 -0.59754 -0.58045 Alpha occ. eigenvalues -- -0.58044 -0.48549 -0.48549 -0.48436 -0.32782 Alpha occ. eigenvalues -- -0.32781 Alpha virt. eigenvalues -- 0.13732 0.13733 0.22141 0.27712 0.27712 Alpha virt. eigenvalues -- 0.31776 0.31777 0.32383 0.34481 0.49224 Alpha virt. eigenvalues -- 0.49225 0.49375 0.49376 0.67248 0.68774 Alpha virt. eigenvalues -- 0.74974 0.74975 0.76523 0.79331 0.90217 Alpha virt. eigenvalues -- 0.90218 0.99812 1.03035 1.11137 1.11137 Alpha virt. eigenvalues -- 1.11896 1.11896 1.15238 1.15239 1.15912 Alpha virt. eigenvalues -- 1.15912 1.18875 1.22573 1.23639 1.25165 Alpha virt. eigenvalues -- 1.25248 1.25249 1.36369 1.36369 1.40939 Alpha virt. eigenvalues -- 1.65288 1.65289 1.84051 1.84051 2.09505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957336 0.500888 -0.051371 -0.013298 -0.051365 0.500888 2 C 0.500888 4.957336 0.500888 -0.051365 -0.013298 -0.051371 3 C -0.051371 0.500888 4.957323 0.500892 -0.051370 -0.013302 4 C -0.013298 -0.051365 0.500892 4.957305 0.500886 -0.051370 5 C -0.051365 -0.013298 -0.051370 0.500886 4.957305 0.500892 6 C 0.500888 -0.051371 -0.013302 -0.051370 0.500892 4.957323 7 H 0.396413 -0.016657 0.001257 0.000099 0.001257 -0.016652 8 H -0.016657 0.396413 -0.016652 0.001257 0.000099 0.001257 9 H 0.001257 -0.016657 0.396420 -0.016657 0.001257 0.000099 10 H 0.000099 0.001257 -0.016658 0.396429 -0.016654 0.001257 11 H 0.001257 0.000099 0.001257 -0.016654 0.396429 -0.016658 12 H -0.016657 0.001257 0.000099 0.001257 -0.016657 0.396420 7 8 9 10 11 12 1 C 0.396413 -0.016657 0.001257 0.000099 0.001257 -0.016657 2 C -0.016657 0.396413 -0.016657 0.001257 0.000099 0.001257 3 C 0.001257 -0.016652 0.396420 -0.016658 0.001257 0.000099 4 C 0.000099 0.001257 -0.016657 0.396429 -0.016654 0.001257 5 C 0.001257 0.000099 0.001257 -0.016654 0.396429 -0.016657 6 C -0.016652 0.001257 0.000099 0.001257 -0.016658 0.396420 7 H 0.429680 -0.002055 -0.000039 0.000002 -0.000039 -0.002055 8 H -0.002055 0.429680 -0.002055 -0.000039 0.000002 -0.000039 9 H -0.000039 -0.002055 0.429682 -0.002055 -0.000039 0.000002 10 H 0.000002 -0.000039 -0.002055 0.429671 -0.002055 -0.000039 11 H -0.000039 0.000002 -0.000039 -0.002055 0.429671 -0.002055 12 H -0.002055 -0.000039 0.000002 -0.000039 -0.002055 0.429682 Total atomic charges: 1 1 C -0.208791 2 C -0.208791 3 C -0.208785 4 C -0.208781 5 C -0.208781 6 C -0.208785 7 H 0.208789 8 H 0.208789 9 H 0.208784 10 H 0.208784 11 H 0.208784 12 H 0.208784 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 C -0.000002 3 C -0.000001 4 C 0.000003 5 C 0.000003 6 C -0.000001 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): = 481.7599 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (Debye-Ang): XX= -41.1940 YY= -31.8787 ZZ= -31.8783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0003 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -44.0465 YYYY= -277.6891 ZZZZ= -277.6936 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.7891 XXZZ= -65.7901 YYZZ= -92.5636 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.978961054172D+02 E-N=-9.265524928343D+02 KE= 2.263358219557D+02 Symmetry A1 KE= 1.127781722010D+02 Symmetry A2 KE= 2.033839296069D+00 Symmetry B1 KE= 3.761778298593D+00 Symmetry B2 KE= 1.077620321601D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036740461 0.000000000 0.021202725 2 6 0.036740461 0.000000000 -0.021202725 3 6 -0.000003289 0.000000000 -0.042434919 4 6 -0.036792823 0.000000000 -0.021226284 5 6 -0.036792823 0.000000000 0.021226284 6 6 -0.000003289 0.000000000 0.042434919 7 1 0.009528238 0.000000000 0.005497059 8 1 0.009528238 0.000000000 -0.005497059 9 1 0.000000215 0.000000000 -0.010980449 10 1 -0.009472802 0.000000000 -0.005472450 11 1 -0.009472802 0.000000000 0.005472450 12 1 0.000000215 0.000000000 0.010980449 ------------------------------------------------------------------- Cartesian Forces: Max 0.042434919 RMS 0.017897336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053423400 RMS 0.018177581 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01559 0.01559 0.01559 0.01559 0.01559 Eigenvalues --- 0.01559 0.01559 0.01560 0.01560 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.34809 0.34809 Eigenvalues --- 0.34813 0.34813 0.34819 0.34819 0.36621 Eigenvalues --- 0.36623 0.39583 0.39583 0.39584 0.39585 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.10443563D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.06307973 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72121 -0.05341 0.00000 -0.11931 -0.11931 2.60189 R2 2.72124 -0.05342 0.00000 -0.11936 -0.11936 2.60189 R3 2.05985 -0.01100 0.00000 -0.02759 -0.02759 2.03226 R4 2.72124 -0.05342 0.00000 -0.11936 -0.11936 2.60189 R5 2.05985 -0.01100 0.00000 -0.02759 -0.02759 2.03226 R6 2.72124 -0.05342 0.00000 -0.11935 -0.11935 2.60189 R7 2.05980 -0.01098 0.00000 -0.02754 -0.02754 2.03226 R8 2.72121 -0.05341 0.00000 -0.11931 -0.11931 2.60189 R9 2.05969 -0.01094 0.00000 -0.02743 -0.02743 2.03226 R10 2.72124 -0.05342 0.00000 -0.11935 -0.11935 2.60189 R11 2.05969 -0.01094 0.00000 -0.02743 -0.02743 2.03226 R12 2.05980 -0.01098 0.00000 -0.02754 -0.02754 2.03226 A1 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A2 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A3 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09440 A4 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A5 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A6 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09440 A7 2.09441 0.00000 0.00000 -0.00002 -0.00002 2.09440 A8 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A9 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A10 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A11 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A12 2.09443 0.00000 0.00000 -0.00002 -0.00002 2.09441 A13 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A14 2.09443 0.00000 0.00000 -0.00002 -0.00002 2.09441 A15 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A16 2.09441 0.00000 0.00000 -0.00002 -0.00002 2.09440 A17 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A18 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.053423 0.000450 NO RMS Force 0.018178 0.000300 NO Maximum Displacement 0.146856 0.001800 NO RMS Displacement 0.063080 0.001200 NO Predicted change in Energy=-1.770424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192405 0.000000 -0.688431 2 6 0 -1.192405 0.000000 0.688431 3 6 0 -0.000011 0.000000 1.376860 4 6 0 1.192386 0.000000 0.688431 5 6 0 1.192386 0.000000 -0.688431 6 6 0 -0.000011 0.000000 -1.376860 7 1 0 -2.123754 0.000000 -1.226142 8 1 0 -2.123754 0.000000 1.226142 9 1 0 -0.000010 0.000000 2.452287 10 1 0 2.123723 0.000000 1.226157 11 1 0 2.123723 0.000000 -1.226157 12 1 0 -0.000010 0.000000 -2.452287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376862 0.000000 3 C 2.384792 1.376858 0.000000 4 C 2.753721 2.384791 1.376861 0.000000 5 C 2.384791 2.753721 2.384793 1.376862 0.000000 6 C 1.376858 2.384792 2.753721 2.384793 1.376861 7 H 1.075427 2.129085 3.359450 3.829148 3.359452 8 H 2.129085 1.075427 2.129084 3.359452 3.829148 9 H 3.359451 2.129083 1.075427 2.129084 3.359452 10 H 3.829145 3.359443 2.129074 1.075424 2.129092 11 H 3.359443 3.829145 3.359456 2.129092 1.075424 12 H 2.129083 3.359451 3.829147 3.359452 2.129084 6 7 8 9 10 6 C 0.000000 7 H 2.129084 0.000000 8 H 3.359450 2.452285 0.000000 9 H 3.829147 4.247485 2.452288 0.000000 10 H 3.359456 4.904572 4.247477 2.452272 0.000000 11 H 2.129074 4.247477 4.904572 4.247492 2.452313 12 H 1.075427 2.452288 4.247485 4.904574 4.247492 11 12 11 H 0.000000 12 H 2.452272 0.000000 Stoichiometry C6H6 Framework group C2V[SGV(C6H6)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.688431 1.192395 2 6 0 0.000000 -0.688431 1.192395 3 6 0 0.000000 -1.376860 0.000000 4 6 0 0.000000 -0.688431 -1.192397 5 6 0 0.000000 0.688431 -1.192397 6 6 0 0.000000 1.376860 0.000000 7 1 0 0.000000 1.226142 2.123743 8 1 0 0.000000 -1.226142 2.123743 9 1 0 0.000000 -2.452287 0.000000 10 1 0 0.000000 -1.226157 -2.123734 11 1 0 0.000000 1.226157 -2.123734 12 1 0 0.000000 2.452287 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8473332 5.8473184 2.9236629 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions 108 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.9924812463 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 6 6 27 NBsUse= 66 1.00D-04 NBFU= 27 6 6 27 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 2864535. SCF Done: E(RHF) = -229.323637445 A.U. after 9 cycles Convg = 0.4983D-09 -V/T = 2.0083 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006012293 0.000000000 -0.003468617 2 6 -0.006012293 0.000000000 0.003468617 3 6 0.000000662 0.000000000 0.006940208 4 6 0.006008714 0.000000000 0.003469287 5 6 0.006008714 0.000000000 -0.003469287 6 6 0.000000662 0.000000000 -0.006940208 7 1 -0.000679948 0.000000000 -0.000392767 8 1 -0.000679948 0.000000000 0.000392767 9 1 -0.000000011 0.000000000 0.000785599 10 1 0.000682876 0.000000000 0.000391872 11 1 0.000682876 0.000000000 -0.000391872 12 1 -0.000000011 0.000000000 -0.000785599 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940208 RMS 0.002851312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007727362 RMS 0.002588608 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01559 0.01559 0.01559 0.01559 0.01559 Eigenvalues --- 0.01559 0.01559 0.01560 0.01560 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.34809 0.34811 Eigenvalues --- 0.34813 0.34817 0.34819 0.34878 0.36393 Eigenvalues --- 0.36395 0.39583 0.39584 0.39585 0.51022 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.02016769D-06. Quartic linear search produced a step of -0.10721. Iteration 1 RMS(Cart)= 0.00643519 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60189 0.00772 0.01279 0.00039 0.01318 2.61508 R2 2.60189 0.00773 0.01280 0.00039 0.01319 2.61507 R3 2.03226 0.00079 0.00296 -0.00205 0.00091 2.03317 R4 2.60189 0.00773 0.01280 0.00039 0.01319 2.61507 R5 2.03226 0.00079 0.00296 -0.00205 0.00091 2.03317 R6 2.60189 0.00773 0.01280 0.00039 0.01319 2.61508 R7 2.03226 0.00079 0.00295 -0.00204 0.00091 2.03317 R8 2.60189 0.00772 0.01279 0.00039 0.01318 2.61507 R9 2.03226 0.00079 0.00294 -0.00202 0.00092 2.03318 R10 2.60189 0.00773 0.01280 0.00039 0.01319 2.61508 R11 2.03226 0.00079 0.00294 -0.00202 0.00092 2.03318 R12 2.03226 0.00079 0.00295 -0.00204 0.00091 2.03317 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A12 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A13 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A14 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A15 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007727 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.014098 0.001800 NO RMS Displacement 0.006435 0.001200 NO Predicted change in Energy=-2.672750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198441 0.000000 -0.691919 2 6 0 -1.198441 0.000000 0.691919 3 6 0 -0.000002 0.000000 1.383838 4 6 0 1.198438 0.000000 0.691918 5 6 0 1.198438 0.000000 -0.691918 6 6 0 -0.000002 0.000000 -1.383838 7 1 0 -2.130205 0.000000 -1.229874 8 1 0 -2.130205 0.000000 1.229874 9 1 0 -0.000001 0.000000 2.459747 10 1 0 2.130204 0.000000 1.229876 11 1 0 2.130204 0.000000 -1.229876 12 1 0 -0.000001 0.000000 -2.459747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383838 0.000000 3 C 2.396878 1.383838 0.000000 4 C 2.767677 2.396879 1.383839 0.000000 5 C 2.396879 2.767677 2.396877 1.383837 0.000000 6 C 1.383838 2.396878 2.767675 2.396877 1.383839 7 H 1.075909 2.135761 3.371832 3.843585 3.371833 8 H 2.135761 1.075909 2.135760 3.371833 3.843585 9 H 3.371834 2.135761 1.075910 2.135761 3.371832 10 H 3.843589 3.371836 2.135763 1.075912 2.135762 11 H 3.371836 3.843589 3.371836 2.135762 1.075912 12 H 2.135761 3.371834 3.843585 3.371832 2.135761 6 7 8 9 10 6 C 0.000000 7 H 2.135760 0.000000 8 H 3.371832 2.459748 0.000000 9 H 3.843585 4.260408 2.459748 0.000000 10 H 3.371836 4.919498 4.260409 2.459747 0.000000 11 H 2.135763 4.260409 4.919498 4.260410 2.459751 12 H 1.075910 2.459748 4.260408 4.919495 4.260410 11 12 11 H 0.000000 12 H 2.459747 0.000000 Stoichiometry C6H6 Framework group C2V[SGV(C6H6)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.691919 -1.198439 2 6 0 0.000000 -0.691919 -1.198439 3 6 0 0.000000 -1.383838 0.000000 4 6 0 0.000000 -0.691918 1.198439 5 6 0 0.000000 0.691918 1.198439 6 6 0 0.000000 1.383838 0.000000 7 1 0 0.000000 1.229874 -2.130204 8 1 0 0.000000 -1.229874 -2.130204 9 1 0 0.000000 -2.459747 0.000001 10 1 0 0.000000 -1.229876 2.130206 11 1 0 0.000000 1.229876 2.130206 12 1 0 0.000000 2.459747 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7934165 5.7934090 2.8967064 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions 108 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.0961208759 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 6 6 27 NBsUse= 66 1.00D-04 NBFU= 27 6 6 27 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 2864535. SCF Done: E(RHF) = -229.323939970 A.U. after 11 cycles Convg = 0.7968D-08 -V/T = 2.0089 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334998 0.000000000 0.000193265 2 6 0.000334998 0.000000000 -0.000193265 3 6 0.000000559 0.000000000 -0.000385981 4 6 -0.000333347 0.000000000 -0.000190881 5 6 -0.000333347 0.000000000 0.000190881 6 6 0.000000559 0.000000000 0.000385981 7 1 -0.000245758 0.000000000 -0.000141834 8 1 -0.000245758 0.000000000 0.000141834 9 1 -0.000000132 0.000000000 0.000282983 10 1 0.000243680 0.000000000 0.000140555 11 1 0.000243680 0.000000000 -0.000140555 12 1 -0.000000132 0.000000000 -0.000282983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385981 RMS 0.000195198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000283750 RMS 0.000100281 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.13D+00 RLast= 3.24D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01559 0.01559 0.01559 0.01559 0.01559 Eigenvalues --- 0.01559 0.01559 0.01560 0.01560 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.34809 0.34811 Eigenvalues --- 0.34813 0.34817 0.34819 0.34940 0.36420 Eigenvalues --- 0.36421 0.39583 0.39584 0.39585 0.59355 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43119816D-06. Quartic linear search produced a step of -0.01080. Iteration 1 RMS(Cart)= 0.00021645 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 -0.00010 -0.00014 -0.00005 -0.00020 2.61488 R2 2.61507 -0.00010 -0.00014 -0.00005 -0.00020 2.61488 R3 2.03317 0.00028 -0.00001 0.00083 0.00082 2.03399 R4 2.61507 -0.00010 -0.00014 -0.00005 -0.00020 2.61488 R5 2.03317 0.00028 -0.00001 0.00083 0.00082 2.03399 R6 2.61508 -0.00010 -0.00014 -0.00005 -0.00020 2.61488 R7 2.03317 0.00028 -0.00001 0.00083 0.00082 2.03399 R8 2.61507 -0.00010 -0.00014 -0.00005 -0.00019 2.61488 R9 2.03318 0.00028 -0.00001 0.00082 0.00081 2.03399 R10 2.61508 -0.00010 -0.00014 -0.00005 -0.00020 2.61488 R11 2.03318 0.00028 -0.00001 0.00082 0.00081 2.03399 R12 2.03317 0.00028 -0.00001 0.00083 0.00082 2.03399 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-7.518594D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3838 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0759 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.3838 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0759 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3838 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0759 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.3838 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0759 -DE/DX = 0.0003 ! ! R10 R(5,6) 1.3838 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0759 -DE/DX = 0.0003 ! ! R12 R(6,12) 1.0759 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 120. -DE/DX = 0. ! ! A2 A(2,1,7) 120. -DE/DX = 0. ! ! A3 A(6,1,7) 120. -DE/DX = 0. ! ! A4 A(1,2,3) 120. -DE/DX = 0. ! ! A5 A(1,2,8) 120. -DE/DX = 0. ! ! A6 A(3,2,8) 120. -DE/DX = 0. ! ! A7 A(2,3,4) 120. -DE/DX = 0. ! ! A8 A(2,3,9) 120. -DE/DX = 0. ! ! A9 A(4,3,9) 119.9999 -DE/DX = 0. ! ! A10 A(3,4,5) 120. -DE/DX = 0. ! ! A11 A(3,4,10) 119.9999 -DE/DX = 0. ! ! A12 A(5,4,10) 120.0001 -DE/DX = 0. ! ! A13 A(4,5,6) 120. -DE/DX = 0. ! ! A14 A(4,5,11) 120.0001 -DE/DX = 0. ! ! A15 A(6,5,11) 119.9999 -DE/DX = 0. ! ! A16 A(1,6,5) 120. -DE/DX = 0. ! ! A17 A(1,6,12) 120. -DE/DX = 0. ! ! A18 A(5,6,12) 119.9999 -DE/DX = 0. ! ! D1 D(6,1,2,3) 0. -DE/DX = 0. ! ! D2 D(6,1,2,8) 180. -DE/DX = 0. ! ! D3 D(7,1,2,3) 180. -DE/DX = 0. ! ! D4 D(7,1,2,8) 0. -DE/DX = 0. ! ! D5 D(2,1,6,5) 0. -DE/DX = 0. ! ! D6 D(2,1,6,12) 180. -DE/DX = 0. ! ! D7 D(7,1,6,5) 180. -DE/DX = 0. ! ! D8 D(7,1,6,12) 0. -DE/DX = 0. ! ! D9 D(1,2,3,4) 0. -DE/DX = 0. ! ! D10 D(1,2,3,9) -180. -DE/DX = 0. ! ! D11 D(8,2,3,4) 180. -DE/DX = 0. ! ! D12 D(8,2,3,9) 0. -DE/DX = 0. ! ! D13 D(2,3,4,5) 0. -DE/DX = 0. ! ! D14 D(2,3,4,10) 180. -DE/DX = 0. ! ! D15 D(9,3,4,5) 180. -DE/DX = 0. ! ! D16 D(9,3,4,10) 0. -DE/DX = 0. ! ! D17 D(3,4,5,6) 0. -DE/DX = 0. ! ! D18 D(3,4,5,11) 180. -DE/DX = 0. ! ! D19 D(10,4,5,6) 180. -DE/DX = 0. ! ! D20 D(10,4,5,11) 0. -DE/DX = 0. ! ! D21 D(4,5,6,1) 0. -DE/DX = 0. ! ! D22 D(4,5,6,12) 180. -DE/DX = 0. ! ! D23 D(11,5,6,1) 180. -DE/DX = 0. ! ! D24 D(11,5,6,12) 0. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198439 0.000000 -0.691919 2 6 0 -1.198439 0.000000 0.691919 3 6 0 0.000000 0.000000 1.383838 4 6 0 1.198439 0.000000 0.691918 5 6 0 1.198439 0.000000 -0.691918 6 6 0 0.000000 0.000000 -1.383838 7 1 0 -2.130204 0.000000 -1.229874 8 1 0 -2.130204 0.000000 1.229874 9 1 0 0.000001 0.000000 2.459747 10 1 0 2.130206 0.000000 1.229876 11 1 0 2.130206 0.000000 -1.229876 12 1 0 0.000001 0.000000 -2.459747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383838 0.000000 3 C 2.396878 1.383838 0.000000 4 C 2.767677 2.396879 1.383839 0.000000 5 C 2.396879 2.767677 2.396877 1.383837 0.000000 6 C 1.383838 2.396878 2.767675 2.396877 1.383839 7 H 1.075909 2.135761 3.371832 3.843585 3.371833 8 H 2.135761 1.075909 2.135760 3.371833 3.843585 9 H 3.371834 2.135761 1.075910 2.135761 3.371832 10 H 3.843589 3.371836 2.135763 1.075912 2.135762 11 H 3.371836 3.843589 3.371836 2.135762 1.075912 12 H 2.135761 3.371834 3.843585 3.371832 2.135761 6 7 8 9 10 6 C 0.000000 7 H 2.135760 0.000000 8 H 3.371832 2.459748 0.000000 9 H 3.843585 4.260408 2.459748 0.000000 10 H 3.371836 4.919498 4.260409 2.459747 0.000000 11 H 2.135763 4.260409 4.919498 4.260410 2.459751 12 H 1.075910 2.459748 4.260408 4.919495 4.260410 11 12 11 H 0.000000 12 H 2.459747 0.000000 Stoichiometry C6H6 Framework group C2V[SGV(C6H6)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.691919 -1.198439 2 6 0 0.000000 -0.691919 -1.198439 3 6 0 0.000000 -1.383838 0.000000 4 6 0 0.000000 -0.691918 1.198439 5 6 0 0.000000 0.691918 1.198439 6 6 0 0.000000 1.383838 0.000000 7 1 0 0.000000 1.229874 -2.130204 8 1 0 0.000000 -1.229874 -2.130204 9 1 0 0.000000 -2.459747 0.000001 10 1 0 0.000000 -1.229876 2.130206 11 1 0 0.000000 1.229876 2.130206 12 1 0 0.000000 2.459747 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7934165 5.7934090 2.8967064 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16715 -11.16699 -11.16699 -11.16619 -11.16616 Alpha occ. eigenvalues -- -11.16616 -1.16760 -1.02429 -1.02429 -0.82683 Alpha occ. eigenvalues -- -0.82683 -0.71651 -0.63690 -0.62139 -0.58991 Alpha occ. eigenvalues -- -0.58991 -0.50739 -0.48744 -0.48744 -0.33773 Alpha occ. eigenvalues -- -0.33773 Alpha virt. eigenvalues -- 0.15188 0.15188 0.22210 0.27937 0.27937 Alpha virt. eigenvalues -- 0.32888 0.32888 0.33904 0.37618 0.51986 Alpha virt. eigenvalues -- 0.51986 0.53322 0.53322 0.66028 0.74055 Alpha virt. eigenvalues -- 0.74430 0.74430 0.80979 0.82134 0.88153 Alpha virt. eigenvalues -- 0.88153 0.94536 1.02384 1.12039 1.12039 Alpha virt. eigenvalues -- 1.15445 1.15445 1.16745 1.16745 1.17885 Alpha virt. eigenvalues -- 1.17885 1.23520 1.23930 1.26433 1.27369 Alpha virt. eigenvalues -- 1.28816 1.28816 1.39669 1.39669 1.46384 Alpha virt. eigenvalues -- 1.67398 1.67398 1.86184 1.86185 2.14853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944145 0.511528 -0.057460 -0.019584 -0.057460 0.511529 2 C 0.511528 4.944145 0.511529 -0.057460 -0.019584 -0.057460 3 C -0.057460 0.511529 4.944146 0.511528 -0.057460 -0.019585 4 C -0.019584 -0.057460 0.511528 4.944146 0.511529 -0.057460 5 C -0.057460 -0.019584 -0.057460 0.511529 4.944146 0.511528 6 C 0.511529 -0.057460 -0.019585 -0.057460 0.511528 4.944146 7 H 0.398636 -0.015107 0.001578 0.000129 0.001578 -0.015107 8 H -0.015107 0.398636 -0.015107 0.001578 0.000129 0.001578 9 H 0.001578 -0.015107 0.398636 -0.015107 0.001578 0.000129 10 H 0.000129 0.001578 -0.015107 0.398635 -0.015107 0.001578 11 H 0.001578 0.000129 0.001578 -0.015107 0.398635 -0.015107 12 H -0.015107 0.001578 0.000129 0.001578 -0.015107 0.398636 7 8 9 10 11 12 1 C 0.398636 -0.015107 0.001578 0.000129 0.001578 -0.015107 2 C -0.015107 0.398636 -0.015107 0.001578 0.000129 0.001578 3 C 0.001578 -0.015107 0.398636 -0.015107 0.001578 0.000129 4 C 0.000129 0.001578 -0.015107 0.398635 -0.015107 0.001578 5 C 0.001578 0.000129 0.001578 -0.015107 0.398635 -0.015107 6 C -0.015107 0.001578 0.000129 0.001578 -0.015107 0.398636 7 H 0.430750 -0.003388 -0.000046 0.000004 -0.000046 -0.003388 8 H -0.003388 0.430750 -0.003388 -0.000046 0.000004 -0.000046 9 H -0.000046 -0.003388 0.430751 -0.003388 -0.000046 0.000004 10 H 0.000004 -0.000046 -0.003388 0.430751 -0.003388 -0.000046 11 H -0.000046 0.000004 -0.000046 -0.003388 0.430751 -0.003388 12 H -0.003388 -0.000046 0.000004 -0.000046 -0.003388 0.430751 Total atomic charges: 1 1 C -0.204405 2 C -0.204405 3 C -0.204406 4 C -0.204406 5 C -0.204406 6 C -0.204406 7 H 0.204406 8 H 0.204406 9 H 0.204405 10 H 0.204406 11 H 0.204406 12 H 0.204405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 453.6460 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -40.3168 YY= -32.1763 ZZ= -32.1763 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -42.5947 YYYY= -261.6867 ZZZZ= -261.6869 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.0623 XXZZ= -61.0624 YYZZ= -87.2289 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.050961208759D+02 E-N=-9.417858045367D+02 KE= 2.273093846147D+02 Symmetry A1 KE= 1.133320269714D+02 Symmetry A2 KE= 2.072504827404D+00 Symmetry B1 KE= 3.822005983776D+00 Symmetry B2 KE= 1.080828468321D+02 Final structure in terms of initial Z-matrix: C C,1,b2 C,2,b3,1,a3 C,3,b4,2,a4,1,d4,0 C,4,b5,3,a5,2,d5,0 C,5,b6,4,a6,3,d6,0 H,1,b7,2,a7,3,d7,0 H,2,b8,1,a8,3,d8,0 H,3,b9,2,a9,1,d9,0 H,4,b10,3,a10,2,d10,0 H,5,b11,4,a11,3,d11,0 H,6,b12,5,a12,4,d12,0 Variables: b2=1.38383837 b3=1.38383776 a3=119.99997378 b4=1.38383893 a4=120.00003723 d4=0. b5=1.38383656 a5=119.99998899 d5=0. b6=1.38383893 a6=119.99998899 d6=0. b7=1.07590885 a7=120.00003163 d7=180. b8=1.07590885 a8=120.00003163 d8=180. b9=1.07590987 a9=120.00004454 d9=180. b10=1.07591207 a10=119.99992295 d10=180. b11=1.07591207 a11=120.00008807 d11=180. b12=1.07590987 a12=119.99991824 d12=180. 1\1\GINC-PQS700F\FOpt\RHF\MIDIx\C6H6\GIESEN\07-May-2001\0\\# HF MIDIX SCF=(TIGHT,DIRECT) OPT FREQ\\benzene\\0,1\C,-1.1984394166,0.,-0.691919 1839\C,-1.1984394166,0.,0.6919191839\C,-0.0000004484,0.,1.3838375137\C ,1.1984393524,0.,0.6919182791\C,1.1984393524,0.,-0.6919182791\C,-0.000 0004484,0.,-1.3838375137\H,-2.1302035119,0.,-1.2298741209\H,-2.1302035 119,0.,1.229874121\H,0.0000008803,0.,2.4597473814\H,2.130205707,0.,1.2 298757443\H,2.130205707,0.,-1.2298757443\H,0.0000008802,0.,-2.45974738 14\\Version=x86-Linux-G98RevA.7\State=1-A1\HF=-229.32394\RMSD=7.968e-0 9\RMSF=1.952e-04\Dipole=-0.0000006,0.,0.\PG=C02V [SGV(C6H6)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 42.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. Link1: Proceeding to internal job step number 2. -------------------------------------------- #N Geom=AllCheck Guess=TCheck RHF/MIDIx Freq -------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2//2; 3/5=20,11=1,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,32=2/2; 8/6=4,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------- benzene ------- Redundant internal coordinates taken from checkpointfile: benzene.chk Charge = 0 Multiplicity = 1 C,0,-1.1984394166,0.,-0.6919191839 C,0,-1.1984394166,0.,0.6919191839 C,0,-0.0000004484,0.,1.3838375137 C,0,1.1984393524,0.,0.6919182791 C,0,1.1984393524,0.,-0.6919182791 C,0,-0.0000004484,0.,-1.3838375137 H,0,-2.1302035119,0.,-1.2298741209 H,0,-2.1302035119,0.,1.229874121 H,0,0.0000008803,0.,2.4597473814 H,0,2.130205707,0.,1.2298757443 H,0,2.130205707,0.,-1.2298757443 H,0,0.0000008802,0.,-2.4597473814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 calculate D2E/DX2 analyticall! ! R2 R(1,6) 1.3838 calculate D2E/DX2 analyticall! ! R3 R(1,7) 1.0759 calculate D2E/DX2 analyticall! ! R4 R(2,3) 1.3838 calculate D2E/DX2 analyticall! ! R5 R(2,8) 1.0759 calculate D2E/DX2 analyticall! ! R6 R(3,4) 1.3838 calculate D2E/DX2 analyticall! ! R7 R(3,9) 1.0759 calculate D2E/DX2 analyticall! ! R8 R(4,5) 1.3838 calculate D2E/DX2 analyticall! ! R9 R(4,10) 1.0759 calculate D2E/DX2 analyticall! ! R10 R(5,6) 1.3838 calculate D2E/DX2 analyticall! ! R11 R(5,11) 1.0759 calculate D2E/DX2 analyticall! ! R12 R(6,12) 1.0759 calculate D2E/DX2 analyticall! ! A1 A(2,1,6) 120. calculate D2E/DX2 analyticall! ! A2 A(2,1,7) 120. calculate D2E/DX2 analyticall! ! A3 A(6,1,7) 120. calculate D2E/DX2 analyticall! ! A4 A(1,2,3) 120. calculate D2E/DX2 analyticall! ! A5 A(1,2,8) 120. calculate D2E/DX2 analyticall! ! A6 A(3,2,8) 120. calculate D2E/DX2 analyticall! ! A7 A(2,3,4) 120. calculate D2E/DX2 analyticall! ! A8 A(2,3,9) 120. calculate D2E/DX2 analyticall! ! A9 A(4,3,9) 119.9999 calculate D2E/DX2 analyticall! ! A10 A(3,4,5) 120. calculate D2E/DX2 analyticall! ! A11 A(3,4,10) 119.9999 calculate D2E/DX2 analyticall! ! A12 A(5,4,10) 120.0001 calculate D2E/DX2 analyticall! ! A13 A(4,5,6) 120. calculate D2E/DX2 analyticall! ! A14 A(4,5,11) 120.0001 calculate D2E/DX2 analyticall! ! A15 A(6,5,11) 119.9999 calculate D2E/DX2 analyticall! ! A16 A(1,6,5) 120. calculate D2E/DX2 analyticall! ! A17 A(1,6,12) 120. calculate D2E/DX2 analyticall! ! A18 A(5,6,12) 119.9999 calculate D2E/DX2 analyticall! ! D1 D(6,1,2,3) 0. calculate D2E/DX2 analyticall! ! D2 D(6,1,2,8) 180. calculate D2E/DX2 analyticall! ! D3 D(7,1,2,3) 180. calculate D2E/DX2 analyticall! ! D4 D(7,1,2,8) 0. calculate D2E/DX2 analyticall! ! D5 D(2,1,6,5) 0. calculate D2E/DX2 analyticall! ! D6 D(2,1,6,12) 180. calculate D2E/DX2 analyticall! ! D7 D(7,1,6,5) 180. calculate D2E/DX2 analyticall! ! D8 D(7,1,6,12) 0. calculate D2E/DX2 analyticall! ! D9 D(1,2,3,4) 0. calculate D2E/DX2 analyticall! ! D10 D(1,2,3,9) 180. calculate D2E/DX2 analyticall! ! D11 D(8,2,3,4) -180. calculate D2E/DX2 analyticall! ! D12 D(8,2,3,9) 0. calculate D2E/DX2 analyticall! ! D13 D(2,3,4,5) 0. calculate D2E/DX2 analyticall! ! D14 D(2,3,4,10) 180. calculate D2E/DX2 analyticall! ! D15 D(9,3,4,5) 180. calculate D2E/DX2 analyticall! ! D16 D(9,3,4,10) 0. calculate D2E/DX2 analyticall! ! D17 D(3,4,5,6) 0. calculate D2E/DX2 analyticall! ! D18 D(3,4,5,11) 180. calculate D2E/DX2 analyticall! ! D19 D(10,4,5,6) 180. calculate D2E/DX2 analyticall! ! D20 D(10,4,5,11) 0. calculate D2E/DX2 analyticall! ! D21 D(4,5,6,1) 0. calculate D2E/DX2 analyticall! ! D22 D(4,5,6,12) 180. calculate D2E/DX2 analyticall! ! D23 D(11,5,6,1) 180. calculate D2E/DX2 analyticall! ! D24 D(11,5,6,12) 0. calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198439 0.000000 -0.691919 2 6 0 -1.198439 0.000000 0.691919 3 6 0 0.000000 0.000000 1.383838 4 6 0 1.198439 0.000000 0.691918 5 6 0 1.198439 0.000000 -0.691918 6 6 0 0.000000 0.000000 -1.383838 7 1 0 -2.130204 0.000000 -1.229874 8 1 0 -2.130204 0.000000 1.229874 9 1 0 0.000001 0.000000 2.459747 10 1 0 2.130206 0.000000 1.229876 11 1 0 2.130206 0.000000 -1.229876 12 1 0 0.000001 0.000000 -2.459747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383838 0.000000 3 C 2.396878 1.383838 0.000000 4 C 2.767677 2.396879 1.383839 0.000000 5 C 2.396879 2.767677 2.396877 1.383837 0.000000 6 C 1.383838 2.396878 2.767675 2.396877 1.383839 7 H 1.075909 2.135761 3.371832 3.843585 3.371833 8 H 2.135761 1.075909 2.135760 3.371833 3.843585 9 H 3.371834 2.135761 1.075910 2.135761 3.371832 10 H 3.843589 3.371836 2.135763 1.075912 2.135762 11 H 3.371836 3.843589 3.371836 2.135762 1.075912 12 H 2.135761 3.371834 3.843585 3.371832 2.135761 6 7 8 9 10 6 C 0.000000 7 H 2.135760 0.000000 8 H 3.371832 2.459748 0.000000 9 H 3.843585 4.260408 2.459748 0.000000 10 H 3.371836 4.919498 4.260409 2.459747 0.000000 11 H 2.135763 4.260409 4.919498 4.260410 2.459751 12 H 1.075910 2.459748 4.260408 4.919495 4.260410 11 12 11 H 0.000000 12 H 2.459747 0.000000 Interatomic angles: C1-C2-C3=120. C1-C2-C4= 90. C1-C3-C4= 90. C2-C3-C4=120. C2-C1-C5= 90. C1-C3-C5= 60. C2-C3-C5= 90.0001 C1-C5-C4= 90. C2-C4-C5= 90. C3-C4-C5=120. C2-C1-C6=120. C3-C1-C6= 90. C3-C2-C6= 90. C1-C6-C4= 90.0001 C2-C6-C4= 60. C3-C4-C6= 90. C1-C6-C5=120. C2-C6-C5= 90. C3-C5-C6= 90. C4-C5-C6=120. C2-C1-H7=120. C3-C1-H7=150. C3-C2-H7=145.866 C4-C1-H7=179.9999 C4-C2-H7=115.866 C5-C1-H7=150. C5-C2-H7= 85.866 C6-C1-H7=120. C2-H7-C6= 68.2679 C3-C6-H7= 85.8661 C4-C6-H7=115.8661 C5-C6-H7=145.8661 C1-C2-H8=120. C1-H8-C3= 68.2679 C3-C2-H8=120. C4-C1-H8= 85.866 C4-C2-H8=150. C4-C3-H8=145.8661 C5-C1-H8=115.866 C5-C2-H8=179.9999 C5-C3-H8=115.8661 C6-C1-H8=145.866 C6-C2-H8=150. C6-C3-H8= 85.8661 H7-C1-H8= 94.134 H7-C2-H8= 94.134 C3-H8-H7= 94.1339 C6-H7-H8= 94.1339 C1-C2-H9=145.866 C1-C3-H9=150.0001 C2-C3-H9=120. C1-C4-H9= 85.866 C2-H9-C4= 68.2679 C4-C3-H9=119.9999 C5-C2-H9= 85.866 C5-C3-H9=149.9999 C5-C4-H9=145.8661 C6-C2-H9=115.866 C6-C3-H9=179.9999 C6-C4-H9=115.866 H7-C2-H9=171.732 C1-H8-H9= 94.134 H8-C2-H9= 94.134 H8-C3-H9= 94.134 C4-H9-H8= 94.134 H7-H8-H9=120. C1-C3-H10=115.8661 C2-C3-H10=145.8661 C1-C4-H10=179.9999 C2-C4-H10=149.9999 C3-C4-H10=119.9999 C1-C5-H10=115.8661 C2-C5-H10= 85.8661 C3-H10-C5= 68.2678 C5-C4-H10=120.0001 C6-C3-H10= 85.8661 C6-C4-H10=150.0001 C6-C5-H10=145.866 H8-C3-H10=171.7322 C2-H9-H10= 94.1341 H9-C3-H10= 94.1338 H9-C4-H10= 94.1339 C5-H10-H9= 94.1339 H8-H9-H10=120.0001 C1-C4-H11= 85.8661 C2-C4-H11=115.8661 C3-C4-H11=145.866 C1-C5-H11=149.9999 C2-C5-H11=179.9999 C3-C5-H11=150.0001 C4-C5-H11=120.0001 C1-C6-H11=145.8661 C2-C6-H11=115.8661 C3-C6-H11= 85.8661 C4-H11-C6= 68.2678 C6-C5-H11=119.9999 H7-C6-H11=171.7322 H9-C4-H11=171.7321 C3-H10-H11= 94.1339 H10-C4-H11= 94.134 H10-C5-H11= 94.134 C6-H11-H10= 94.1339 H9-H10-H11=119.9999 C2-C1-H12=145.866 C3-C1-H12=115.866 C4-C1-H12= 85.866 C1-H12-C5= 68.2679 C2-C5-H12= 85.866 C3-C5-H12=115.866 C4-C5-H12=145.8661 C1-C6-H12=120. C2-C6-H12=150.0001 C3-C6-H12=179.9999 C4-C6-H12=149.9999 C5-C6-H12=119.9999 H7-C1-H12= 94.134 C2-H7-H12= 94.134 C5-H12-H7= 94.134 H7-C6-H12= 94.134 H8-C1-H12=171.732 H8-H7-H12=120. H10-C5-H12=171.7321 C1-H12-H11= 94.1341 C4-H11-H12= 94.1339 H11-C5-H12= 94.1339 H11-C6-H12= 94.1338 H7-H12-H11=120.0001 H10-H11-H12=119.9999 Stoichiometry C6H6 Framework group C2V[SGV(C6H6)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.691919 -1.198439 2 6 0 0.000000 -0.691919 -1.198439 3 6 0 0.000000 -1.383838 0.000000 4 6 0 0.000000 -0.691918 1.198439 5 6 0 0.000000 0.691918 1.198439 6 6 0 0.000000 1.383838 0.000000 7 1 0 0.000000 1.229874 -2.130204 8 1 0 0.000000 -1.229874 -2.130204 9 1 0 0.000000 -2.459747 0.000001 10 1 0 0.000000 -1.229876 2.130206 11 1 0 0.000000 1.229876 2.130206 12 1 0 0.000000 2.459747 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7934165 5.7934090 2.8967064 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: MIDIx (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions 108 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.0961208759 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 6 6 27 NBsUse= 66 1.00D-04 NBFU= 27 6 6 27 Initial guess read from the checkpoint file: benzene.chk Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 2864535. SCF Done: E(RHF) = -229.323939970 A.U. after 1 cycles Convg = 0.2524D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 66 NOA= 21 NOB= 21 NVA= 45 NVB= 45 Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 2855777. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. G2DrvN: will do 12 atoms at a time, making 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2855885. There are 21 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 21 vectors were produced by pass 5. 20 vectors were produced by pass 6. 4 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 152 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16715 -11.16699 -11.16699 -11.16619 -11.16616 Alpha occ. eigenvalues -- -11.16616 -1.16760 -1.02429 -1.02429 -0.82683 Alpha occ. eigenvalues -- -0.82683 -0.71651 -0.63690 -0.62139 -0.58991 Alpha occ. eigenvalues -- -0.58991 -0.50739 -0.48744 -0.48744 -0.33773 Alpha occ. eigenvalues -- -0.33773 Alpha virt. eigenvalues -- 0.15188 0.15188 0.22210 0.27937 0.27937 Alpha virt. eigenvalues -- 0.32888 0.32888 0.33904 0.37618 0.51986 Alpha virt. eigenvalues -- 0.51986 0.53322 0.53322 0.66028 0.74055 Alpha virt. eigenvalues -- 0.74430 0.74430 0.80979 0.82134 0.88153 Alpha virt. eigenvalues -- 0.88153 0.94536 1.02384 1.12039 1.12039 Alpha virt. eigenvalues -- 1.15445 1.15445 1.16745 1.16745 1.17885 Alpha virt. eigenvalues -- 1.17885 1.23520 1.23930 1.26433 1.27369 Alpha virt. eigenvalues -- 1.28816 1.28816 1.39669 1.39669 1.46384 Alpha virt. eigenvalues -- 1.67398 1.67398 1.86184 1.86185 2.14853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944145 0.511528 -0.057460 -0.019584 -0.057460 0.511529 2 C 0.511528 4.944145 0.511529 -0.057460 -0.019584 -0.057460 3 C -0.057460 0.511529 4.944146 0.511528 -0.057460 -0.019585 4 C -0.019584 -0.057460 0.511528 4.944146 0.511529 -0.057460 5 C -0.057460 -0.019584 -0.057460 0.511529 4.944146 0.511528 6 C 0.511529 -0.057460 -0.019585 -0.057460 0.511528 4.944146 7 H 0.398636 -0.015107 0.001578 0.000129 0.001578 -0.015107 8 H -0.015107 0.398636 -0.015107 0.001578 0.000129 0.001578 9 H 0.001578 -0.015107 0.398636 -0.015107 0.001578 0.000129 10 H 0.000129 0.001578 -0.015107 0.398635 -0.015107 0.001578 11 H 0.001578 0.000129 0.001578 -0.015107 0.398635 -0.015107 12 H -0.015107 0.001578 0.000129 0.001578 -0.015107 0.398636 7 8 9 10 11 12 1 C 0.398636 -0.015107 0.001578 0.000129 0.001578 -0.015107 2 C -0.015107 0.398636 -0.015107 0.001578 0.000129 0.001578 3 C 0.001578 -0.015107 0.398636 -0.015107 0.001578 0.000129 4 C 0.000129 0.001578 -0.015107 0.398635 -0.015107 0.001578 5 C 0.001578 0.000129 0.001578 -0.015107 0.398635 -0.015107 6 C -0.015107 0.001578 0.000129 0.001578 -0.015107 0.398636 7 H 0.430750 -0.003388 -0.000046 0.000004 -0.000046 -0.003388 8 H -0.003388 0.430750 -0.003388 -0.000046 0.000004 -0.000046 9 H -0.000046 -0.003388 0.430751 -0.003388 -0.000046 0.000004 10 H 0.000004 -0.000046 -0.003388 0.430751 -0.003388 -0.000046 11 H -0.000046 0.000004 -0.000046 -0.003388 0.430751 -0.003388 12 H -0.003388 -0.000046 0.000004 -0.000046 -0.003388 0.430751 Total atomic charges: 1 1 C -0.204405 2 C -0.204405 3 C -0.204406 4 C -0.204406 5 C -0.204406 6 C -0.204406 7 H 0.204406 8 H 0.204406 9 H 0.204405 10 H 0.204406 11 H 0.204406 12 H 0.204405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 453.6460 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -40.3168 YY= -32.1763 ZZ= -32.1763 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -42.5947 YYYY= -261.6867 ZZZZ= -261.6869 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.0623 XXZZ= -61.0624 YYZZ= -87.2289 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.050961208759D+02 E-N=-9.417858047422D+02 KE= 2.273093846791D+02 Symmetry A1 KE= 1.133320270021D+02 Symmetry A2 KE= 2.072504824970D+00 Symmetry B1 KE= 3.822006010144D+00 Symmetry B2 KE= 1.080828468419D+02 Exact polarizability: 21.861 0.000 64.811 0.000 0.000 64.811 Approx polarizability: 21.901 0.000 63.380 0.000 0.000 63.380 Full mass-weighted force constant matrix: Low frequencies --- -8.8631 -8.8324 -8.8294 -0.0005 0.0007 0.0046 Low frequencies --- 472.2660 472.2663 697.1287 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A2 B1 B2 Frequencies -- 472.2660 472.2663 697.1287 Red. masses -- 2.7034 2.7034 6.0818 Frc consts -- 0.3553 0.3553 1.7414 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 3.4586 Depolar -- 0.7500 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.00 0.11 0.00 0.00 0.00 0.22 -0.23 2 6 -0.20 0.00 0.00 0.11 0.00 0.00 0.00 0.22 0.23 3 6 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.16 4 6 0.20 0.00 0.00 0.11 0.00 0.00 0.00 -0.22 0.23 5 6 -0.20 0.00 0.00 0.11 0.00 0.00 0.00 -0.22 -0.23 6 6 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 -0.16 7 1 0.46 0.00 0.00 0.27 0.00 0.00 0.00 0.06 -0.33 8 1 -0.46 0.00 0.00 0.27 0.00 0.00 0.00 0.06 0.33 9 1 0.00 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 -0.22 10 1 0.46 0.00 0.00 0.27 0.00 0.00 0.00 -0.06 0.33 11 1 -0.46 0.00 0.00 0.27 0.00 0.00 0.00 -0.06 -0.33 12 1 0.00 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 0.22 4 5 6 A1 B1 A2 Frequencies -- 697.1291 801.4034 815.0466 Red. masses -- 6.0818 1.0848 2.7123 Frc consts -- 1.7414 0.4105 1.0616 IR Inten -- 0.0000 162.8238 0.0000 Raman Activ -- 3.4586 0.0000 0.0000 Depolar -- 0.7500 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.22 0.03 0.00 0.00 0.16 0.00 0.00 2 6 0.00 0.03 -0.22 0.03 0.00 0.00 -0.16 0.00 0.00 3 6 0.00 0.36 0.00 0.03 0.00 0.00 0.16 0.00 0.00 4 6 0.00 0.03 0.22 0.03 0.00 0.00 -0.16 0.00 0.00 5 6 0.00 -0.03 0.22 0.03 0.00 0.00 0.16 0.00 0.00 6 6 0.00 -0.36 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 7 1 0.00 0.26 -0.06 -0.41 0.00 0.00 0.38 0.00 0.00 8 1 0.00 -0.26 -0.06 -0.41 0.00 0.00 -0.38 0.00 0.00 9 1 0.00 0.36 0.00 -0.41 0.00 0.00 0.38 0.00 0.00 10 1 0.00 -0.26 0.06 -0.41 0.00 0.00 -0.38 0.00 0.00 11 1 0.00 0.26 0.06 -0.41 0.00 0.00 0.38 0.00 0.00 12 1 0.00 -0.36 0.00 -0.41 0.00 0.00 -0.38 0.00 0.00 7 8 9 A2 B1 A1 Frequencies -- 1008.5302 1008.5320 1084.0207 Red. masses -- 1.2474 1.2474 5.9954 Frc consts -- 0.7476 0.7476 4.1509 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 1.8174 1.8174 54.3472 Depolar -- 0.7500 0.7500 0.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.07 0.00 0.00 0.00 -0.14 0.24 2 6 -0.04 0.00 0.00 -0.07 0.00 0.00 0.00 0.14 0.24 3 6 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 4 6 -0.04 0.00 0.00 0.07 0.00 0.00 0.00 0.14 -0.24 5 6 0.04 0.00 0.00 0.07 0.00 0.00 0.00 -0.14 -0.24 6 6 0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 7 1 -0.29 0.00 0.00 0.49 0.00 0.00 0.00 -0.15 0.26 8 1 0.29 0.00 0.00 0.49 0.00 0.00 0.00 0.15 0.26 9 1 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.00 10 1 0.29 0.00 0.00 -0.49 0.00 0.00 0.00 0.15 -0.26 11 1 -0.29 0.00 0.00 -0.49 0.00 0.00 0.00 -0.15 -0.26 12 1 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 10 11 12 B2 A1 B2 Frequencies -- 1136.2860 1136.2872 1147.5736 Red. masses -- 1.8131 1.8131 6.4235 Frc consts -- 1.3793 1.3793 4.9841 IR Inten -- 5.0319 5.0320 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.7497 0.1545 0.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.09 0.00 -0.09 0.07 0.00 -0.14 0.25 2 6 0.00 -0.04 0.09 0.00 0.09 0.07 0.00 -0.14 -0.25 3 6 0.00 0.13 0.00 0.00 0.00 -0.09 0.00 0.29 0.00 4 6 0.00 -0.04 -0.09 0.00 -0.09 0.07 0.00 -0.14 0.25 5 6 0.00 -0.04 0.09 0.00 0.09 0.07 0.00 -0.14 -0.25 6 6 0.00 0.13 0.00 0.00 0.00 -0.09 0.00 0.29 0.00 7 1 0.00 -0.37 -0.29 0.00 -0.29 -0.03 0.00 -0.15 0.25 8 1 0.00 -0.37 0.29 0.00 0.29 -0.03 0.00 -0.15 -0.25 9 1 0.00 0.14 0.00 0.00 0.00 -0.54 0.00 0.29 0.00 10 1 0.00 -0.37 -0.29 0.00 -0.29 -0.03 0.00 -0.15 0.25 11 1 0.00 -0.37 0.29 0.00 0.29 -0.03 0.00 -0.15 -0.25 12 1 0.00 0.14 0.00 0.00 0.00 -0.54 0.00 0.29 0.00 13 14 15 B1 A2 A2 Frequencies -- 1171.5421 1171.5434 1209.7732 Red. masses -- 1.4171 1.4171 1.4147 Frc consts -- 1.1460 1.1460 1.2199 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.7500 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 2 6 -0.06 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 3 6 0.11 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 4 6 -0.06 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 5 6 -0.06 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 6 6 0.11 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 7 1 0.28 0.00 0.00 0.49 0.00 0.00 0.40 0.00 0.00 8 1 0.28 0.00 0.00 -0.49 0.00 0.00 -0.40 0.00 0.00 9 1 -0.57 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 10 1 0.28 0.00 0.00 0.49 0.00 0.00 -0.40 0.00 0.00 11 1 0.28 0.00 0.00 -0.49 0.00 0.00 0.40 0.00 0.00 12 1 -0.57 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 16 17 18 A1 B2 A1 Frequencies -- 1244.1704 1309.6478 1309.6484 Red. masses -- 2.1058 1.1723 1.1723 Frc consts -- 1.9205 1.1846 1.1846 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 8.2251 8.2251 Depolar -- 0.1570 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.06 0.00 -0.03 -0.02 0.00 0.05 0.03 2 6 0.00 0.11 -0.06 0.00 -0.03 0.02 0.00 -0.05 0.03 3 6 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 0.00 4 6 0.00 -0.11 -0.06 0.00 0.03 0.02 0.00 -0.05 -0.03 5 6 0.00 0.11 -0.06 0.00 0.03 -0.02 0.00 0.05 -0.03 6 6 0.00 0.00 0.13 0.00 0.00 0.07 0.00 0.00 0.00 7 1 0.00 -0.34 -0.19 0.00 -0.25 -0.14 0.00 0.43 0.25 8 1 0.00 0.34 -0.19 0.00 -0.25 0.14 0.00 -0.43 0.25 9 1 0.00 0.00 0.39 0.00 0.00 -0.57 0.00 0.00 0.00 10 1 0.00 -0.34 -0.19 0.00 0.25 0.14 0.00 -0.43 -0.25 11 1 0.00 0.34 -0.19 0.00 0.25 -0.14 0.00 0.43 -0.25 12 1 0.00 0.00 0.39 0.00 0.00 0.57 0.00 0.00 0.00 19 20 21 A1 B2 B2 Frequencies -- 1375.9841 1534.6836 1659.2620 Red. masses -- 1.6648 1.2474 1.8775 Frc consts -- 1.8571 1.7311 3.0456 IR Inten -- 0.0000 0.0000 18.5477 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.3705 0.0000 0.7499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.05 0.00 -0.05 -0.03 0.00 0.08 0.10 2 6 0.00 -0.09 0.05 0.00 -0.05 0.03 0.00 0.08 -0.10 3 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 -0.08 0.00 4 6 0.00 0.09 0.05 0.00 0.05 0.03 0.00 0.08 0.10 5 6 0.00 -0.09 0.05 0.00 0.05 -0.03 0.00 0.08 -0.10 6 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 -0.08 0.00 7 1 0.00 -0.34 -0.20 0.00 0.35 0.20 0.00 -0.43 -0.19 8 1 0.00 0.34 -0.20 0.00 0.35 -0.20 0.00 -0.43 0.19 9 1 0.00 0.00 0.40 0.00 0.00 -0.40 0.00 -0.10 0.00 10 1 0.00 -0.34 -0.20 0.00 -0.35 -0.20 0.00 -0.43 -0.19 11 1 0.00 0.34 -0.20 0.00 -0.35 0.20 0.00 -0.43 0.19 12 1 0.00 0.00 0.40 0.00 0.00 0.40 0.00 -0.10 0.00 22 23 24 A1 B2 A1 Frequencies -- 1659.2626 1779.4310 1779.4333 Red. masses -- 1.8775 4.6417 4.6417 Frc consts -- 3.0456 8.6594 8.6594 IR Inten -- 18.5476 0.0000 0.0000 Raman Activ -- 0.0000 14.4656 14.4659 Depolar -- 0.7415 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.03 0.00 0.07 0.18 0.00 0.26 0.07 2 6 0.00 -0.10 -0.03 0.00 0.07 -0.18 0.00 -0.26 0.07 3 6 0.00 0.00 0.14 0.00 0.00 0.30 0.00 0.14 0.00 4 6 0.00 0.10 -0.03 0.00 -0.07 -0.18 0.00 -0.26 -0.07 5 6 0.00 -0.10 -0.03 0.00 -0.07 0.18 0.00 0.26 -0.07 6 6 0.00 0.00 0.14 0.00 0.00 -0.30 0.00 -0.14 0.00 7 1 0.00 -0.19 -0.21 0.00 -0.26 0.01 0.00 -0.29 -0.26 8 1 0.00 0.19 -0.21 0.00 -0.26 -0.01 0.00 0.29 -0.26 9 1 0.00 0.00 -0.54 0.00 0.00 -0.44 0.00 0.16 0.00 10 1 0.00 -0.19 -0.21 0.00 0.26 -0.01 0.00 0.29 0.26 11 1 0.00 0.19 -0.21 0.00 0.26 0.01 0.00 -0.29 0.26 12 1 0.00 0.00 -0.54 0.00 0.00 0.44 0.00 -0.16 0.00 25 26 27 B2 B2 A1 Frequencies -- 3343.2640 3351.2339 3351.2378 Red. masses -- 1.0871 1.0891 1.0891 Frc consts -- 7.1591 7.2063 7.2064 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0004 140.4683 140.4678 Depolar -- 0.7500 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 -0.02 0.04 0.00 -0.01 0.02 2 6 0.00 0.02 0.03 0.00 -0.02 -0.04 0.00 0.01 0.02 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.02 -0.03 0.00 0.02 -0.04 0.00 0.01 -0.02 5 6 0.00 0.02 0.03 0.00 0.02 0.04 0.00 -0.01 -0.02 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.00 -0.20 0.35 0.00 0.25 -0.43 0.00 0.15 -0.25 8 1 0.00 -0.20 -0.35 0.00 0.25 0.43 0.00 -0.15 -0.25 9 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.58 0.00 10 1 0.00 -0.20 0.35 0.00 -0.25 0.43 0.00 -0.15 0.25 11 1 0.00 -0.20 -0.35 0.00 -0.25 -0.43 0.00 0.15 0.25 12 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 -0.58 0.00 28 29 30 A1 B2 A1 Frequencies -- 3367.1774 3367.1813 3380.5348 Red. masses -- 1.0950 1.0950 1.1004 Frc consts -- 7.3147 7.3147 7.4091 IR Inten -- 41.7329 41.7329 0.0000 Raman Activ -- 0.0004 0.0000 346.5249 Depolar -- 0.1711 0.7500 0.1183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 0.02 -0.03 2 6 0.00 0.02 0.04 0.00 0.01 0.02 0.00 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 4 6 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 -0.02 0.03 5 6 0.00 0.02 0.04 0.00 0.01 0.02 0.00 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.25 -0.43 0.00 -0.14 0.25 0.00 -0.20 0.35 8 1 0.00 -0.25 -0.43 0.00 -0.14 -0.25 0.00 0.20 0.35 9 1 0.00 0.00 0.00 0.00 -0.58 0.00 0.00 0.41 0.00 10 1 0.00 0.25 -0.43 0.00 -0.14 0.25 0.00 0.20 -0.35 11 1 0.00 -0.25 -0.43 0.00 -0.14 -0.25 0.00 -0.20 -0.35 12 1 0.00 0.00 0.00 0.00 -0.58 0.00 0.00 -0.41 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 311.51587 311.51627 623.03214 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURES (KELVIN) 0.27804 0.27804 0.13902 ROTATIONAL CONSTANTS (GHZ) 5.79342 5.79341 2.89671 Zero-point vibrational energy 286155.6 (Joules/Mol) 68.39284 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 2 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 679.48 679.48 1003.01 1003.01 1153.03 (KELVIN) 1172.66 1451.04 1451.04 1559.65 1634.85 1634.85 1651.09 1685.58 1685.58 1740.58 1790.07 1884.28 1884.28 1979.72 2208.05 2387.29 2387.30 2560.19 2560.19 4810.18 4821.65 4821.66 4844.59 4844.59 4863.81 Zero-point correction= 0.108991 (Hartree/Particle) Thermal correction to Energy= 0.112966 Thermal correction to Enthalpy= 0.113910 Thermal correction to Gibbs Free Energy= 0.082377 Sum of electronic and zero-point Energies= -229.214949 Sum of electronic and thermal Energies= -229.210974 Sum of electronic and thermal Enthalpies= -229.210030 Sum of electronic and thermal Free Energies= -229.241563 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 70.887 14.734 66.366 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 38.979 ROTATIONAL 0.889 2.981 24.228 VIBRATIONAL 69.110 8.772 3.158 VIBRATION 1 0.829 1.312 0.731 VIBRATION 2 0.829 1.312 0.731 Q LOG10(Q) LN(Q) TOTAL BOT 0.128624D-37 -37.890677 -87.246509 TOTAL V=0 0.174313D+13 12.241329 28.186702 VIB (BOT) 0.107838D-49 -49.967227 -115.053791 VIB (BOT) 1 0.356479D+00 -0.447966 -1.031479 VIB (BOT) 2 0.356479D+00 -0.447966 -1.031480 VIB (V=0) 0.146144D+01 0.164780 0.379419 VIB (V=0) 1 0.111407D+01 0.046911 0.108017 VIB (V=0) 2 0.111407D+01 0.046911 0.108016 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.271016D+08 7.432994 17.115102 ROTATIONAL 0.440104D+05 4.643555 10.692181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334993 0.000000000 0.000193284 2 6 0.000334993 0.000000000 -0.000193284 3 6 0.000000524 0.000000000 -0.000385972 4 6 -0.000333354 0.000000000 -0.000190868 5 6 -0.000333354 0.000000000 0.000190868 6 6 0.000000524 0.000000000 0.000385972 7 1 -0.000245740 0.000000000 -0.000141827 8 1 -0.000245740 0.000000000 0.000141827 9 1 -0.000000126 0.000000000 0.000282979 10 1 0.000243703 0.000000000 0.000140565 11 1 0.000243703 0.000000000 -0.000140565 12 1 -0.000000126 0.000000000 -0.000282979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385972 RMS 0.000195198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000283731 RMS 0.000100281 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.02203 0.02203 0.02395 0.03180 0.03180 Eigenvalues --- 0.03525 0.03893 0.04001 0.04001 0.12799 Eigenvalues --- 0.13648 0.13648 0.14697 0.15180 0.15180 Eigenvalues --- 0.23665 0.23665 0.24129 0.27384 0.39536 Eigenvalues --- 0.39536 0.39918 0.39919 0.39937 0.40136 Eigenvalues --- 0.46334 0.46334 0.54273 0.54273 0.58239 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 5.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018516 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 -0.00010 0.00000 -0.00019 -0.00019 2.61489 R2 2.61507 -0.00010 0.00000 -0.00019 -0.00019 2.61489 R3 2.03317 0.00028 0.00000 0.00071 0.00071 2.03389 R4 2.61507 -0.00010 0.00000 -0.00019 -0.00019 2.61489 R5 2.03317 0.00028 0.00000 0.00071 0.00071 2.03389 R6 2.61508 -0.00010 0.00000 -0.00019 -0.00019 2.61489 R7 2.03317 0.00028 0.00000 0.00071 0.00071 2.03389 R8 2.61507 -0.00010 0.00000 -0.00019 -0.00019 2.61489 R9 2.03318 0.00028 0.00000 0.00071 0.00071 2.03389 R10 2.61508 -0.00010 0.00000 -0.00019 -0.00019 2.61489 R11 2.03318 0.00028 0.00000 0.00071 0.00071 2.03389 R12 2.03317 0.00028 0.00000 0.00071 0.00071 2.03389 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-6.620561D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3838 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0759 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.3838 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0759 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3838 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0759 -DE/DX = 0.0003 ! ! R8 R(4,5) 1.3838 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0759 -DE/DX = 0.0003 ! ! R10 R(5,6) 1.3838 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0759 -DE/DX = 0.0003 ! ! R12 R(6,12) 1.0759 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 120. -DE/DX = 0. ! ! A2 A(2,1,7) 120. -DE/DX = 0. ! ! A3 A(6,1,7) 120. -DE/DX = 0. ! ! A4 A(1,2,3) 120. -DE/DX = 0. ! ! A5 A(1,2,8) 120. -DE/DX = 0. ! ! A6 A(3,2,8) 120. -DE/DX = 0. ! ! A7 A(2,3,4) 120. -DE/DX = 0. ! ! A8 A(2,3,9) 120. -DE/DX = 0. ! ! A9 A(4,3,9) 119.9999 -DE/DX = 0. ! ! A10 A(3,4,5) 120. -DE/DX = 0. ! ! A11 A(3,4,10) 119.9999 -DE/DX = 0. ! ! A12 A(5,4,10) 120.0001 -DE/DX = 0. ! ! A13 A(4,5,6) 120. -DE/DX = 0. ! ! A14 A(4,5,11) 120.0001 -DE/DX = 0. ! ! A15 A(6,5,11) 119.9999 -DE/DX = 0. ! ! A16 A(1,6,5) 120. -DE/DX = 0. ! ! A17 A(1,6,12) 120. -DE/DX = 0. ! ! A18 A(5,6,12) 119.9999 -DE/DX = 0. ! ! D1 D(6,1,2,3) 0. -DE/DX = 0. ! ! D2 D(6,1,2,8) 180. -DE/DX = 0. ! ! D3 D(7,1,2,3) 180. -DE/DX = 0. ! ! D4 D(7,1,2,8) 0. -DE/DX = 0. ! ! D5 D(2,1,6,5) 0. -DE/DX = 0. ! ! D6 D(2,1,6,12) 180. -DE/DX = 0. ! ! D7 D(7,1,6,5) 180. -DE/DX = 0. ! ! D8 D(7,1,6,12) 0. -DE/DX = 0. ! ! D9 D(1,2,3,4) 0. -DE/DX = 0. ! ! D10 D(1,2,3,9) 180. -DE/DX = 0. ! ! D11 D(8,2,3,4) 180. -DE/DX = 0. ! ! D12 D(8,2,3,9) 0. -DE/DX = 0. ! ! D13 D(2,3,4,5) 0. -DE/DX = 0. ! ! D14 D(2,3,4,10) 180. -DE/DX = 0. ! ! D15 D(9,3,4,5) 180. -DE/DX = 0. ! ! D16 D(9,3,4,10) 0. -DE/DX = 0. ! ! D17 D(3,4,5,6) 0. -DE/DX = 0. ! ! D18 D(3,4,5,11) 180. -DE/DX = 0. ! ! D19 D(10,4,5,6) 180. -DE/DX = 0. ! ! D20 D(10,4,5,11) 0. -DE/DX = 0. ! ! D21 D(4,5,6,1) 0. -DE/DX = 0. ! ! D22 D(4,5,6,12) -180. -DE/DX = 0. ! ! D23 D(11,5,6,1) 180. -DE/DX = 0. ! ! D24 D(11,5,6,12) 0. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-PQS700F\Freq\RHF\MIDIx\C6H6\GIESEN\07-May-2001\0\\#N GEOM=ALL CHECK GUESS=TCHECK RHF/MIDIX FREQ\\benzene\\0,1\C,-1.1984394166,0.,-0. 6919191839\C,-1.1984394166,0.,0.6919191839\C,-0.0000004484,0.,1.383837 5137\C,1.1984393524,0.,0.6919182791\C,1.1984393524,0.,-0.6919182791\C, -0.0000004484,0.,-1.3838375137\H,-2.1302035119,0.,-1.2298741209\H,-2.1 302035119,0.,1.2298741209\H,0.0000008803,0.,2.4597473814\H,2.130205707 ,0.,1.2298757443\H,2.130205707,0.,-1.2298757443\H,0.0000008802,0.,-2.4 597473814\\Version=x86-Linux-G98RevA.7\State=1-A1\HF=-229.32394\RMSD=2 .524e-09\RMSF=1.952e-04\Dipole=-0.0000012,0.,0.\DipoleDeriv=0.077993,0 .,0.1123681,0.,-0.1608737,0.,0.1123669,0.,-0.051757,0.077993,0.,-0.112 3681,0.,-0.1608737,0.,-0.1123669,0.,-0.051757,-0.1166334,0.,0.0000001, 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cpu time: 0 days 0 hours 1 minutes 8.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. dbdone=yes