Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69533/Gau-19691.inp -scrdir=/home/scan-user-1/run/69533/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19695. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3654820.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Benzene Optimisation -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.52172 -1.29511 0. C -1.38253 -0.19571 0.00003 C -0.86081 1.09938 -0.00003 C 0.52177 1.29508 0.00001 C 1.38252 0.19577 0.00002 C 0.86077 -1.09941 -0.00002 H -0.92769 -2.30278 -0.00001 H -2.45816 -0.3482 0.00003 H -1.53051 1.95479 -0.00004 H 0.92761 2.30281 0. H 2.45817 0.34812 0.00002 H 1.53057 -1.95474 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,6) 1.3963 estimate D2E/DX2 ! ! R3 R(1,7) 1.0864 estimate D2E/DX2 ! ! R4 R(2,3) 1.3962 estimate D2E/DX2 ! ! R5 R(2,8) 1.0864 estimate D2E/DX2 ! ! R6 R(3,4) 1.3964 estimate D2E/DX2 ! ! R7 R(3,9) 1.0864 estimate D2E/DX2 ! ! R8 R(4,5) 1.3962 estimate D2E/DX2 ! ! R9 R(4,10) 1.0864 estimate D2E/DX2 ! ! R10 R(5,6) 1.3963 estimate D2E/DX2 ! ! R11 R(5,11) 1.0864 estimate D2E/DX2 ! ! R12 R(6,12) 1.0864 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0038 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9956 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0006 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9978 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9916 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9984 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0014 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0002 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0037 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.993 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0032 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9978 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9989 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.0033 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9984 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0077 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9939 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0036 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9988 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9969 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0017 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0013 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9993 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9983 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0061 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9977 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9987 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0025 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0037 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9978 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.9999 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0016 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0011 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 179.9984 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9974 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0036 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9983 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.9991 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0011 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.521717 -1.295105 -0.000003 2 6 0 -1.382530 -0.195711 0.000034 3 6 0 -0.860814 1.099378 -0.000026 4 6 0 0.521770 1.295084 0.000006 5 6 0 1.382522 0.195766 0.000019 6 6 0 0.860769 -1.099413 -0.000024 7 1 0 -0.927694 -2.302776 -0.000008 8 1 0 -2.458156 -0.348200 0.000030 9 1 0 -1.530506 1.954791 -0.000035 10 1 0 0.927614 2.302809 -0.000004 11 1 0 2.458168 0.348118 0.000017 12 1 0 1.530573 -1.954738 -0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396304 0.000000 3 C 2.418375 1.396225 0.000000 4 C 2.792480 2.418435 1.396366 0.000000 5 C 2.418434 2.792627 2.418485 1.396207 0.000000 6 C 1.396267 2.418485 2.792585 2.418375 1.396322 7 H 1.086378 2.155597 3.402811 3.878858 3.402912 8 H 2.155557 1.086381 2.155686 3.402990 3.879008 9 H 3.402863 2.155587 1.086379 2.155702 3.402925 10 H 3.878859 3.402847 2.155625 1.086379 2.155591 11 H 3.402925 3.879009 3.402945 2.155547 1.086382 12 H 2.155692 3.402991 3.878963 3.402797 2.155594 6 7 8 9 10 6 C 0.000000 7 H 2.155616 0.000000 8 H 3.402879 2.482475 0.000000 9 H 3.878964 4.300030 2.482801 0.000000 10 H 3.402879 4.965237 4.300150 2.482634 0.000000 11 H 2.155697 4.300151 4.965390 4.300107 2.482622 12 H 1.086379 2.482782 4.300107 4.965342 4.300031 11 12 11 H 0.000000 12 H 2.482655 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 -0.523985 1.294189 0.000003 2 6 0 -1.382871 0.193289 -0.000034 3 6 0 -0.858887 -1.100884 0.000026 4 6 0 0.524038 -1.294168 -0.000006 5 6 0 1.382863 -0.193344 -0.000019 6 6 0 0.858842 1.100919 0.000024 7 1 0 -0.931727 2.301147 0.000008 8 1 0 -2.458762 0.343893 -0.000030 9 1 0 -1.527079 -1.957469 0.000035 10 1 0 0.931647 -2.301181 0.000004 11 1 0 2.458774 -0.343811 -0.000017 12 1 0 1.527146 1.957416 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6901087 5.6895795 2.8449220 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2458247573 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258196096 A.U. after 11 cycles Convg = 0.5315D-08 -V/T = 2.0101 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18799 -10.18773 -10.18772 -10.18717 -10.18717 Alpha occ. eigenvalues -- -10.18691 -0.84673 -0.74002 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59735 -0.51787 -0.45815 -0.43853 -0.41654 Alpha occ. eigenvalues -- -0.41652 -0.35996 -0.33960 -0.33959 -0.24692 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00265 0.09107 0.14507 0.14508 Alpha virt. eigenvalues -- 0.16185 0.18179 0.18180 0.19063 0.30066 Alpha virt. eigenvalues -- 0.30068 0.31816 0.31818 0.46727 0.52702 Alpha virt. eigenvalues -- 0.54820 0.55046 0.56107 0.59187 0.60117 Alpha virt. eigenvalues -- 0.60120 0.60152 0.60154 0.62461 0.62464 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81971 0.81971 Alpha virt. eigenvalues -- 0.82615 0.84412 0.84414 0.92452 0.93695 Alpha virt. eigenvalues -- 0.93698 0.95836 1.07891 1.07893 1.12948 Alpha virt. eigenvalues -- 1.12959 1.20169 1.26173 1.30041 1.40666 Alpha virt. eigenvalues -- 1.40668 1.42835 1.42836 1.43144 1.43146 Alpha virt. eigenvalues -- 1.74987 1.75780 1.81461 1.88187 1.92330 Alpha virt. eigenvalues -- 1.92335 1.96904 1.96907 1.97797 1.97802 Alpha virt. eigenvalues -- 2.02383 2.07405 2.07408 2.29638 2.29644 Alpha virt. eigenvalues -- 2.35629 2.35631 2.36672 2.41071 2.41469 Alpha virt. eigenvalues -- 2.41470 2.44333 2.44335 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52552 2.59356 2.59997 2.60000 2.65771 Alpha virt. eigenvalues -- 2.77146 2.81105 2.81109 3.04873 3.04875 Alpha virt. eigenvalues -- 3.19229 3.23456 3.24743 3.24745 3.39407 Alpha virt. eigenvalues -- 3.50850 3.50854 3.95217 4.13041 4.16187 Alpha virt. eigenvalues -- 4.16189 4.43896 4.43898 4.83058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803328 0.549469 -0.035824 -0.040507 -0.035818 0.549516 2 C 0.549469 4.803293 0.549532 -0.035818 -0.040493 -0.035820 3 C -0.035824 0.549532 4.803236 0.549436 -0.035820 -0.040504 4 C -0.040507 -0.035818 0.549436 4.803329 0.549548 -0.035824 5 C -0.035818 -0.040493 -0.035820 0.549548 4.803293 0.549453 6 C 0.549516 -0.035820 -0.040504 -0.035824 0.549453 4.803235 7 H 0.368528 -0.042225 0.004825 0.000600 0.004823 -0.042221 8 H -0.042225 0.368528 -0.042219 0.004823 0.000599 0.004824 9 H 0.004824 -0.042230 0.368513 -0.042226 0.004823 0.000600 10 H 0.000600 0.004823 -0.042221 0.368528 -0.042224 0.004824 11 H 0.004823 0.000599 0.004823 -0.042224 0.368528 -0.042219 12 H -0.042226 0.004823 0.000600 0.004824 -0.042231 0.368513 7 8 9 10 11 12 1 C 0.368528 -0.042225 0.004824 0.000600 0.004823 -0.042226 2 C -0.042225 0.368528 -0.042230 0.004823 0.000599 0.004823 3 C 0.004825 -0.042219 0.368513 -0.042221 0.004823 0.000600 4 C 0.000600 0.004823 -0.042226 0.368528 -0.042224 0.004824 5 C 0.004823 0.000599 0.004823 -0.042224 0.368528 -0.042231 6 C -0.042221 0.004824 0.000600 0.004824 -0.042219 0.368513 7 H 0.634484 -0.006451 -0.000189 0.000015 -0.000189 -0.006445 8 H -0.006451 0.634476 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634499 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634484 -0.006450 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006450 0.634476 -0.006445 12 H -0.006445 -0.000189 0.000015 -0.000189 -0.006445 0.634499 Mulliken atomic charges: 1 1 C -0.084488 2 C -0.084481 3 C -0.084377 4 C -0.084488 5 C -0.084481 6 C -0.084377 7 H 0.084444 8 H 0.084451 9 H 0.084451 10 H 0.084444 11 H 0.084451 12 H 0.084451 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000044 2 C -0.000029 3 C 0.000073 4 C -0.000044 5 C -0.000029 6 C 0.000074 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.1505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4730 YY= -31.4739 ZZ= -38.5343 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3532 ZZ= -4.7073 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0014 ZZZ= 0.0000 XYY= -0.0006 XXY= 0.0014 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7397 YYYY= -270.7257 ZZZZ= -39.9034 XXXY= -0.0020 XXXZ= -0.0002 YYYX= 0.0006 YYYZ= -0.0001 ZZZX= -0.0003 ZZZY= -0.0001 XXYY= -90.2430 XXZZ= -60.4280 YYZZ= -60.4242 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.032458247573D+02 E-N=-9.438601158999D+02 KE= 2.299427802223D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029592 -0.000100898 0.000001858 2 6 -0.000071897 -0.000069399 -0.000008428 3 6 0.000044234 0.000055860 0.000007864 4 6 -0.000054938 0.000134316 -0.000002549 5 6 0.000084938 -0.000018292 -0.000003901 6 6 0.000027444 -0.000000577 0.000003648 7 1 0.000019688 0.000014005 0.000000150 8 1 0.000020694 0.000025008 0.000001010 9 1 0.000010041 -0.000011109 -0.000000417 10 1 -0.000009937 -0.000018235 0.000000350 11 1 -0.000022464 -0.000015194 0.000000740 12 1 -0.000018210 0.000004516 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134316 RMS 0.000040495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091530 RMS 0.000024502 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02137 0.02138 0.02138 0.02138 0.02138 Eigenvalues --- 0.02138 0.02138 0.02138 0.02138 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35234 0.35234 Eigenvalues --- 0.35234 0.35234 0.35235 0.35235 0.41942 Eigenvalues --- 0.41948 0.46233 0.46240 0.46245 0.46251 RFO step: Lambda=-9.80180199D-08 EMin= 2.13738643D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010473 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00004 0.00000 0.00009 0.00009 2.63872 R2 2.63856 0.00003 0.00000 0.00007 0.00007 2.63863 R3 2.05296 -0.00002 0.00000 -0.00006 -0.00006 2.05290 R4 2.63848 0.00009 0.00000 0.00020 0.00020 2.63868 R5 2.05296 -0.00002 0.00000 -0.00007 -0.00007 2.05289 R6 2.63875 -0.00001 0.00000 -0.00003 -0.00003 2.63872 R7 2.05296 -0.00001 0.00000 -0.00004 -0.00004 2.05292 R8 2.63845 0.00009 0.00000 0.00019 0.00019 2.63864 R9 2.05296 -0.00002 0.00000 -0.00006 -0.00006 2.05290 R10 2.63867 0.00005 0.00000 0.00010 0.00010 2.63877 R11 2.05296 -0.00002 0.00000 -0.00007 -0.00007 2.05289 R12 2.05296 -0.00001 0.00000 -0.00004 -0.00004 2.05292 A1 2.09446 -0.00003 0.00000 -0.00016 -0.00016 2.09431 A2 2.09432 0.00003 0.00000 0.00014 0.00014 2.09446 A3 2.09441 0.00001 0.00000 0.00001 0.00001 2.09442 A4 2.09436 0.00000 0.00000 0.00002 0.00002 2.09437 A5 2.09425 0.00002 0.00000 0.00015 0.00015 2.09440 A6 2.09458 -0.00003 0.00000 -0.00016 -0.00016 2.09441 A7 2.09437 0.00003 0.00000 0.00014 0.00014 2.09451 A8 2.09442 -0.00001 0.00000 -0.00005 -0.00005 2.09437 A9 2.09440 -0.00002 0.00000 -0.00009 -0.00009 2.09431 A10 2.09446 -0.00003 0.00000 -0.00015 -0.00015 2.09431 A11 2.09427 0.00002 0.00000 0.00008 0.00008 2.09435 A12 2.09445 0.00002 0.00000 0.00008 0.00008 2.09453 A13 2.09436 0.00000 0.00000 0.00002 0.00002 2.09437 A14 2.09438 0.00001 0.00000 0.00009 0.00009 2.09446 A15 2.09445 -0.00002 0.00000 -0.00010 -0.00010 2.09435 A16 2.09437 0.00003 0.00000 0.00014 0.00014 2.09451 A17 2.09453 -0.00003 0.00000 -0.00016 -0.00016 2.09437 A18 2.09429 0.00000 0.00000 0.00002 0.00002 2.09431 D1 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14157 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D5 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -0.00011 0.00000 0.00000 0.00014 0.00014 0.00003 D10 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D11 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D12 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D13 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D14 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D17 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D18 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D19 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D21 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D22 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D23 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-4.900903D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3962 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3962 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0038 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9956 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0006 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9916 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0106 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9984 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0014 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0002 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0037 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.993 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9978 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9989 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0033 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9984 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0077 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9939 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0036 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0012 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0031 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0013 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0007 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0017 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0061 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0023 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0013 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0025 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0037 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0022 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9999 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0016 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0011 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -180.0016 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0026 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0036 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -180.0017 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0009 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521717 -1.295105 -0.000003 2 6 0 -1.382530 -0.195711 0.000034 3 6 0 -0.860814 1.099378 -0.000026 4 6 0 0.521770 1.295084 0.000006 5 6 0 1.382522 0.195766 0.000019 6 6 0 0.860769 -1.099413 -0.000024 7 1 0 -0.927694 -2.302776 -0.000008 8 1 0 -2.458156 -0.348200 0.000030 9 1 0 -1.530506 1.954791 -0.000035 10 1 0 0.927614 2.302809 -0.000004 11 1 0 2.458168 0.348118 0.000017 12 1 0 1.530573 -1.954738 -0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396304 0.000000 3 C 2.418375 1.396225 0.000000 4 C 2.792480 2.418435 1.396366 0.000000 5 C 2.418434 2.792627 2.418485 1.396207 0.000000 6 C 1.396267 2.418485 2.792585 2.418375 1.396322 7 H 1.086378 2.155597 3.402811 3.878858 3.402912 8 H 2.155557 1.086381 2.155686 3.402990 3.879008 9 H 3.402863 2.155587 1.086379 2.155702 3.402925 10 H 3.878859 3.402847 2.155625 1.086379 2.155591 11 H 3.402925 3.879009 3.402945 2.155547 1.086382 12 H 2.155692 3.402991 3.878963 3.402797 2.155594 6 7 8 9 10 6 C 0.000000 7 H 2.155616 0.000000 8 H 3.402879 2.482475 0.000000 9 H 3.878964 4.300030 2.482801 0.000000 10 H 3.402879 4.965237 4.300150 2.482634 0.000000 11 H 2.155697 4.300151 4.965390 4.300107 2.482622 12 H 1.086379 2.482782 4.300107 4.965342 4.300031 11 12 11 H 0.000000 12 H 2.482655 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 -0.523985 1.294189 0.000003 2 6 0 -1.382871 0.193289 -0.000034 3 6 0 -0.858887 -1.100884 0.000026 4 6 0 0.524038 -1.294168 -0.000006 5 6 0 1.382863 -0.193344 -0.000019 6 6 0 0.858842 1.100919 0.000024 7 1 0 -0.931727 2.301147 0.000008 8 1 0 -2.458762 0.343893 -0.000030 9 1 0 -1.527079 -1.957469 0.000035 10 1 0 0.931647 -2.301181 0.000004 11 1 0 2.458774 -0.343811 -0.000017 12 1 0 1.527146 1.957416 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6901087 5.6895795 2.8449220 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\21-Jan-201 3\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Benzene Optimisation\\0 ,1\C,-0.521717,-1.295105,-0.000003\C,-1.38253,-0.195711,0.000034\C,-0. 860814,1.099378,-0.000026\C,0.52177,1.295084,0.000006\C,1.382522,0.195 766,0.000019\C,0.860769,-1.099413,-0.000024\H,-0.927694,-2.302776,-0.0 00008\H,-2.458156,-0.3482,0.00003\H,-1.530506,1.954791,-0.000035\H,0.9 27614,2.302809,-0.000004\H,2.458168,0.348118,0.000017\H,1.530573,-1.95 4738,-0.000041\\Version=EM64L-G09RevC.01\State=1-A\HF=-232.2581961\RMS D=5.315e-09\RMSF=4.049e-05\Dipole=-0.0000002,0.,-0.0000096\Quadrupole= 1.7501896,1.7495531,-3.4997426,0.0001038,-0.0000088,0.0000037\PG=C01 [ X(C6H6)]\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 39.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:32:45 2013.