Entering Gaussian System, Link 0=g09 Input=015-p-benzoquinona.com Output=015-p-benzoquinona.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-2461.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 2462. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 4-May-2014 ****************************************** %chk=015-p-benzoquinona Default route: MaxDisk=10GB ------------------------------- #rhf 4-31g** MP2 opt scf=direct ------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------- P-Benzoquinona -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 r2 C 2 r3 1 a3 C 2 r4 1 a4 3 d4 0 C 3 r5 2 a5 1 d5 0 C 4 r6 2 a6 1 d6 0 H 3 r7 2 a7 1 d7 0 H 4 r8 2 a8 1 d8 0 C 5 r9 3 a9 2 d9 0 H 5 r10 3 a10 2 d10 0 H 6 r11 4 a11 2 d11 0 O 9 r12 5 a12 3 d12 0 Variables: r2 1.23 r3 1.48 a3 121.26 r4 1.48 a4 121.26 d4 180. r5 1.35 a5 121.26 d5 180. r6 1.35 a6 121.26 d6 180. r7 1.08 a7 116.17 d7 0. r8 1.08 a8 116.17 d8 0. r9 1.48 a9 121.26 d9 0. r10 1.08 a10 122.56 d10 180. r11 1.08 a11 122.56 d11 180. r12 1.23 a12 121.26 d12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.23 estimate D2E/DX2 ! ! R2 R(2,3) 1.48 estimate D2E/DX2 ! ! R3 R(2,4) 1.48 estimate D2E/DX2 ! ! R4 R(3,5) 1.35 estimate D2E/DX2 ! ! R5 R(3,7) 1.08 estimate D2E/DX2 ! ! R6 R(4,6) 1.35 estimate D2E/DX2 ! ! R7 R(4,8) 1.08 estimate D2E/DX2 ! ! R8 R(5,9) 1.48 estimate D2E/DX2 ! ! R9 R(5,10) 1.08 estimate D2E/DX2 ! ! R10 R(6,9) 1.48 estimate D2E/DX2 ! ! R11 R(6,11) 1.08 estimate D2E/DX2 ! ! R12 R(9,12) 1.23 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.26 estimate D2E/DX2 ! ! A2 A(1,2,4) 121.26 estimate D2E/DX2 ! ! A3 A(3,2,4) 117.48 estimate D2E/DX2 ! ! A4 A(2,3,5) 121.26 estimate D2E/DX2 ! ! A5 A(2,3,7) 116.17 estimate D2E/DX2 ! ! A6 A(5,3,7) 122.57 estimate D2E/DX2 ! ! A7 A(2,4,6) 121.26 estimate D2E/DX2 ! ! A8 A(2,4,8) 116.17 estimate D2E/DX2 ! ! A9 A(6,4,8) 122.57 estimate D2E/DX2 ! ! A10 A(3,5,9) 121.26 estimate D2E/DX2 ! ! A11 A(3,5,10) 122.56 estimate D2E/DX2 ! ! A12 A(9,5,10) 116.18 estimate D2E/DX2 ! ! A13 A(4,6,9) 121.26 estimate D2E/DX2 ! ! A14 A(4,6,11) 122.56 estimate D2E/DX2 ! ! A15 A(9,6,11) 116.18 estimate D2E/DX2 ! ! A16 A(5,9,6) 117.48 estimate D2E/DX2 ! ! A17 A(5,9,12) 121.26 estimate D2E/DX2 ! ! A18 A(6,9,12) 121.26 estimate D2E/DX2 ! ! D1 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,3,7) 0.0 estimate D2E/DX2 ! ! D3 D(4,2,3,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,2,3,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,4,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,2,4,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,4,8) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,5,9) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,5,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,3,5,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,3,5,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,4,6,9) 0.0 estimate D2E/DX2 ! ! D14 D(2,4,6,11) 180.0 estimate D2E/DX2 ! ! D15 D(8,4,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(8,4,6,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,5,9,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,5,9,12) 180.0 estimate D2E/DX2 ! ! D19 D(10,5,9,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,5,9,12) 0.0 estimate D2E/DX2 ! ! D21 D(4,6,9,5) 0.0 estimate D2E/DX2 ! ! D22 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,6,9,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,9,12) 0.0 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 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.230000 3 6 0 1.265136 0.000000 1.998005 4 6 0 -1.265136 0.000000 1.998005 5 6 0 1.265136 0.000000 3.348005 6 6 0 -1.265136 0.000000 3.348005 7 1 0 2.175289 0.000000 1.416609 8 1 0 -2.175289 0.000000 1.416609 9 6 0 0.000000 0.000000 4.116010 10 1 0 2.175390 0.000000 3.929242 11 1 0 -2.175390 0.000000 3.929242 12 8 0 0.000000 0.000000 5.346010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.230000 0.000000 3 C 2.364866 1.480000 0.000000 4 C 2.364866 1.480000 2.530271 0.000000 5 C 3.579065 2.467086 1.350000 2.867886 0.000000 6 C 3.579065 2.467086 2.867886 1.350000 2.530271 7 H 2.595893 2.183278 1.080000 3.489203 2.135104 8 H 2.595893 2.183278 3.489203 1.080000 3.945480 9 C 4.116010 2.886010 2.467086 2.467086 1.480000 10 H 4.491243 3.466732 2.135004 3.945490 1.080000 11 H 4.491243 3.466732 3.945490 2.135004 3.489277 12 O 5.346010 4.116010 3.579065 3.579065 2.364866 6 7 8 9 10 6 C 0.000000 7 H 3.945480 0.000000 8 H 2.135104 4.350577 0.000000 9 C 1.480000 3.466792 3.466792 0.000000 10 H 3.489277 2.512633 5.024115 2.183393 0.000000 11 H 1.080000 5.024115 2.512633 2.183393 4.350780 12 O 2.364866 4.491333 4.491333 1.230000 2.596065 11 12 11 H 0.000000 12 O 2.596065 0.000000 Stoichiometry C6H4O2 Framework group C2V[C2(OCCO),SGV(C4H4)] 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 8 0 0.000000 0.000000 -2.673000 2 6 0 0.000000 0.000000 -1.443000 3 6 0 0.000000 1.265136 -0.674994 4 6 0 0.000000 -1.265136 -0.674994 5 6 0 0.000000 1.265136 0.675006 6 6 0 0.000000 -1.265136 0.675006 7 1 0 0.000000 2.175289 -1.256390 8 1 0 0.000000 -2.175289 -1.256390 9 6 0 0.000000 0.000000 1.443011 10 1 0 0.000000 2.175390 1.256243 11 1 0 0.000000 -2.175390 1.256243 12 8 0 0.000000 0.000000 2.673011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2696462 1.6474037 1.2550487 Standard basis: 4-31G** (6D, 7F) There are 62 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 236 primitive gaussians, 140 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.0873039578 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 62 14 22 42 NBsUse= 140 1.00D-06 NBFU= 62 14 22 42 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B1) (B2) (B1) (A2) (B2) (B2) Virtual (B1) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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=50194045. SCF Done: E(RHF) = -378.863964809 A.U. after 12 cycles Convg = 0.1705D-08 -V/T = 2.0081 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 140 NBasis= 140 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 132 NOA= 20 NOB= 20 NVA= 112 NVB= 112 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4941580047D-01 E2= -0.1481611708D+00 alpha-beta T2 = 0.2795187412D+00 E2= -0.8273426221D+00 beta-beta T2 = 0.4941580047D-01 E2= -0.1481611708D+00 ANorm= 0.1174031661D+01 E2 = -0.1123664964D+01 EUMP2 = -0.37998762977310D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=49535218. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.96D-03 Max=1.82D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.27D-03 Max=6.07D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.20D-04 Max=1.65D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=3.21D-03 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-05 Max=1.11D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.74D-06 Max=6.41D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.94D-07 Max=6.93D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 1 RMS=2.33D-08 Max=2.80D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.99D-09 Max=3.53D-08 LinEq1: Iter= 11 NonCon= 1 RMS=6.45D-10 Max=1.43D-08 LinEq1: Iter= 12 NonCon= 1 RMS=2.71D-10 Max=4.00D-09 LinEq1: Iter= 13 NonCon= 0 RMS=4.06D-11 Max=4.14D-10 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (B2) (A2) (B1) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55459 -20.55457 -11.34760 -11.34757 -11.26990 Alpha occ. eigenvalues -- -11.26986 -11.26834 -11.26834 -1.40107 -1.39849 Alpha occ. eigenvalues -- -1.15367 -1.06898 -0.96282 -0.87032 -0.82448 Alpha occ. eigenvalues -- -0.70839 -0.70666 -0.68217 -0.63691 -0.62458 Alpha occ. eigenvalues -- -0.59542 -0.58725 -0.57918 -0.54338 -0.45695 Alpha occ. eigenvalues -- -0.43822 -0.40508 -0.40321 Alpha virt. eigenvalues -- 0.00781 0.13342 0.19469 0.23103 0.26353 Alpha virt. eigenvalues -- 0.28937 0.32434 0.35013 0.36313 0.42053 Alpha virt. eigenvalues -- 0.45731 0.47396 0.54639 0.56996 0.69051 Alpha virt. eigenvalues -- 0.70729 0.74180 0.76518 0.77888 0.78899 Alpha virt. eigenvalues -- 0.85788 0.86569 0.88739 0.92910 0.94169 Alpha virt. eigenvalues -- 0.94565 0.95558 0.95599 1.04673 1.06452 Alpha virt. eigenvalues -- 1.08793 1.10693 1.11101 1.13178 1.15266 Alpha virt. eigenvalues -- 1.19858 1.23270 1.27929 1.30070 1.32091 Alpha virt. eigenvalues -- 1.34079 1.37126 1.38375 1.41765 1.44867 Alpha virt. eigenvalues -- 1.45396 1.49507 1.57727 1.58132 1.61725 Alpha virt. eigenvalues -- 1.62081 1.62509 1.66242 1.67042 1.77688 Alpha virt. eigenvalues -- 1.80638 1.97329 2.01139 2.04512 2.07500 Alpha virt. eigenvalues -- 2.10233 2.10497 2.14796 2.15036 2.17355 Alpha virt. eigenvalues -- 2.20492 2.21867 2.24304 2.27168 2.29469 Alpha virt. eigenvalues -- 2.30680 2.30921 2.32645 2.41647 2.53478 Alpha virt. eigenvalues -- 2.57882 2.58089 2.59410 2.66667 2.68183 Alpha virt. eigenvalues -- 2.68289 2.78243 2.79441 2.79719 2.81413 Alpha virt. eigenvalues -- 2.86678 2.86866 2.92741 2.94232 2.99614 Alpha virt. eigenvalues -- 3.05365 3.08035 3.11132 3.17144 3.30545 Alpha virt. eigenvalues -- 3.37684 3.39164 3.45868 3.52514 3.58331 Alpha virt. eigenvalues -- 3.63518 3.71036 3.88600 4.12638 4.26133 Alpha virt. eigenvalues -- 4.27616 4.39734 4.49670 4.69618 4.78958 Alpha virt. eigenvalues -- 4.87575 5.16898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.125087 0.523936 -0.055875 -0.055875 0.003243 0.003243 2 C 0.523936 4.333332 0.403842 0.403842 -0.048015 -0.048015 3 C -0.055875 0.403842 5.032154 -0.091091 0.524755 0.013968 4 C -0.055875 0.403842 -0.091091 5.032154 0.013968 0.524755 5 C 0.003243 -0.048015 0.524755 0.013968 5.032143 -0.091093 6 C 0.003243 -0.048015 0.013968 0.524755 -0.091093 5.032143 7 H 0.001847 -0.027522 0.394036 0.002927 -0.019720 -0.000370 8 H 0.001847 -0.027522 0.002927 0.394036 -0.000370 -0.019720 9 C -0.000133 -0.005491 -0.048013 -0.048013 0.403844 0.403844 10 H -0.000033 0.001590 -0.019731 -0.000370 0.394041 0.002926 11 H -0.000033 0.001590 -0.000370 -0.019731 0.002926 0.394041 12 O 0.000000 -0.000133 0.003243 0.003243 -0.055873 -0.055873 7 8 9 10 11 12 1 O 0.001847 0.001847 -0.000133 -0.000033 -0.000033 0.000000 2 C -0.027522 -0.027522 -0.005491 0.001590 0.001590 -0.000133 3 C 0.394036 0.002927 -0.048013 -0.019731 -0.000370 0.003243 4 C 0.002927 0.394036 -0.048013 -0.000370 -0.019731 0.003243 5 C -0.019720 -0.000370 0.403844 0.394041 0.002926 -0.055873 6 C -0.000370 -0.019720 0.403844 0.002926 0.394041 -0.055873 7 H 0.460891 -0.000064 0.001589 -0.002774 0.000007 -0.000033 8 H -0.000064 0.460891 0.001589 0.000007 -0.002774 -0.000033 9 C 0.001589 0.001589 4.333289 -0.027510 -0.027510 0.523932 10 H -0.002774 0.000007 -0.027510 0.460891 -0.000064 0.001844 11 H 0.000007 -0.002774 -0.027510 -0.000064 0.460891 0.001844 12 O -0.000033 -0.000033 0.523932 0.001844 0.001844 8.125087 Mulliken atomic charges: 1 1 O -0.547255 2 C 0.488567 3 C -0.159844 4 C -0.159844 5 C -0.159848 6 C -0.159848 7 H 0.189185 8 H 0.189185 9 C 0.488581 10 H 0.189184 11 H 0.189184 12 O -0.547249 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.547255 2 C 0.488567 3 C 0.029341 4 C 0.029341 5 C 0.029336 6 C 0.029336 9 C 0.488581 12 O -0.547249 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 872.4558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2559 YY= -36.6986 ZZ= -64.1382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4417 YY= 11.9989 ZZ= -15.4406 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0012 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.1208 YYYY= -264.7470 ZZZZ= -918.9430 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.9952 XXZZ= -122.4856 YYZZ= -153.7720 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.220873039578D+02 E-N=-1.529865925552D+03 KE= 3.758193735254D+02 Symmetry A1 KE= 2.777348297885D+02 Symmetry A2 KE= 2.107194011691D+00 Symmetry B1 KE= 8.919636111678D+00 Symmetry B2 KE= 8.705771361356D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 0.000000000 0.000000000 -0.005565971 2 6 0.000000000 0.000000000 0.006285961 3 6 -0.001751021 0.000000000 0.005846984 4 6 0.001751021 0.000000000 0.005846984 5 6 -0.001730435 0.000000000 -0.005869644 6 6 0.001730435 0.000000000 -0.005869644 7 1 0.000951384 0.000000000 -0.000512136 8 1 -0.000951384 0.000000000 -0.000512136 9 6 0.000000000 0.000000000 -0.006274379 10 1 0.000939917 0.000000000 0.000529237 11 1 -0.000939917 0.000000000 0.000529237 12 8 0.000000000 0.000000000 0.005565505 ------------------------------------------------------------------- Cartesian Forces: Max 0.006285961 RMS 0.002862103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005694844 RMS 0.001578893 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 -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01031 0.01031 0.01031 0.01632 0.01653 Eigenvalues --- 0.01936 0.01944 0.02165 0.02224 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22880 Eigenvalues --- 0.24000 0.25000 0.25000 0.32818 0.33680 Eigenvalues --- 0.34570 0.34570 0.35994 0.35994 0.35994 Eigenvalues --- 0.35994 0.51566 0.55021 0.91086 0.91086 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=-2.08157155D-04 EMin= 1.03050910D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00230173 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.68D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32436 0.00557 0.00000 0.00611 0.00611 2.33047 R2 2.79679 -0.00086 0.00000 -0.00250 -0.00250 2.79430 R3 2.79679 -0.00086 0.00000 -0.00250 -0.00250 2.79430 R4 2.55113 -0.00569 0.00000 -0.01035 -0.01035 2.54078 R5 2.04090 0.00108 0.00000 0.00299 0.00299 2.04390 R6 2.55113 -0.00569 0.00000 -0.01035 -0.01035 2.54078 R7 2.04090 0.00108 0.00000 0.00299 0.00299 2.04390 R8 2.79679 -0.00087 0.00000 -0.00250 -0.00250 2.79429 R9 2.04090 0.00108 0.00000 0.00299 0.00299 2.04389 R10 2.79679 -0.00087 0.00000 -0.00250 -0.00250 2.79429 R11 2.04090 0.00108 0.00000 0.00299 0.00299 2.04389 R12 2.32436 0.00557 0.00000 0.00611 0.00611 2.33047 A1 2.11639 0.00008 0.00000 0.00034 0.00034 2.11673 A2 2.11639 0.00008 0.00000 0.00034 0.00034 2.11673 A3 2.05041 -0.00017 0.00000 -0.00069 -0.00069 2.04973 A4 2.11639 0.00008 0.00000 0.00034 0.00034 2.11673 A5 2.02755 0.00004 0.00000 0.00034 0.00034 2.02789 A6 2.13925 -0.00012 0.00000 -0.00068 -0.00068 2.13857 A7 2.11639 0.00008 0.00000 0.00034 0.00034 2.11673 A8 2.02755 0.00004 0.00000 0.00034 0.00034 2.02789 A9 2.13925 -0.00012 0.00000 -0.00068 -0.00068 2.13857 A10 2.11639 0.00008 0.00000 0.00035 0.00035 2.11673 A11 2.13908 -0.00010 0.00000 -0.00055 -0.00055 2.13852 A12 2.02772 0.00002 0.00000 0.00021 0.00021 2.02793 A13 2.11639 0.00008 0.00000 0.00035 0.00035 2.11673 A14 2.13908 -0.00010 0.00000 -0.00055 -0.00055 2.13852 A15 2.02772 0.00002 0.00000 0.00021 0.00021 2.02793 A16 2.05041 -0.00016 0.00000 -0.00069 -0.00069 2.04973 A17 2.11639 0.00008 0.00000 0.00034 0.00034 2.11673 A18 2.11639 0.00008 0.00000 0.00034 0.00034 2.11673 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.005695 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.005690 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.041154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.000264 2 6 0 0.000000 0.000000 1.232969 3 6 0 1.263742 0.000000 2.000723 4 6 0 -1.263742 0.000000 2.000723 5 6 0 1.263739 0.000000 3.345248 6 6 0 -1.263739 0.000000 3.345248 7 1 0 2.175629 0.000000 1.419100 8 1 0 -2.175629 0.000000 1.419100 9 6 0 0.000000 0.000000 4.113000 10 1 0 2.175648 0.000000 3.926834 11 1 0 -2.175648 0.000000 3.926834 12 8 0 0.000000 0.000000 5.346232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.233233 0.000000 3 C 2.366642 1.478679 0.000000 4 C 2.366642 1.478679 2.527484 0.000000 5 C 3.576239 2.461455 1.344525 2.862850 0.000000 6 C 3.576239 2.461455 2.862850 1.344525 2.527478 7 H 2.597683 2.183576 1.081583 3.488203 2.131100 8 H 2.597683 2.183576 3.488203 1.081583 3.941991 9 C 4.113264 2.880031 2.461454 2.461454 1.478675 10 H 4.489492 3.462709 2.131074 3.941993 1.081582 11 H 4.489492 3.462709 3.941993 2.131074 3.488212 12 O 5.346496 4.113263 3.576238 3.576238 2.366638 6 7 8 9 10 6 C 0.000000 7 H 3.941991 0.000000 8 H 2.131100 4.351257 0.000000 9 C 1.478675 3.462723 3.462723 0.000000 10 H 3.488212 2.507734 5.022185 2.183599 0.000000 11 H 1.081582 5.022185 2.507734 2.183599 4.351296 12 O 2.366638 4.489513 4.489513 1.233233 2.597718 11 12 11 H 0.000000 12 O 2.597718 0.000000 Stoichiometry C6H4O2 Framework group C2V[C2(OCCO),SGV(C4H4)] 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 8 0 0.000000 0.000000 -2.673248 2 6 0 0.000000 0.000000 -1.440015 3 6 0 0.000000 1.263742 -0.672261 4 6 0 0.000000 -1.263742 -0.672261 5 6 0 0.000000 1.263739 0.672264 6 6 0 0.000000 -1.263739 0.672264 7 1 0 0.000000 2.175629 -1.253883 8 1 0 0.000000 -2.175629 -1.253883 9 6 0 0.000000 0.000000 1.440016 10 1 0 0.000000 2.175648 1.253850 11 1 0 0.000000 -2.175648 1.253850 12 8 0 0.000000 0.000000 2.673249 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2786779 1.6493777 1.2567067 Standard basis: 4-31G** (6D, 7F) There are 62 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 236 primitive gaussians, 140 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2617741588 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 62 14 22 42 NBsUse= 140 1.00D-06 NBFU= 62 14 22 42 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (B2) (A2) (B1) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) 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=50194045. SCF Done: E(RHF) = -378.863765636 A.U. after 8 cycles Convg = 0.6937D-08 -V/T = 2.0081 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 140 NBasis= 140 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 132 NOA= 20 NOB= 20 NVA= 112 NVB= 112 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4943055966D-01 E2= -0.1482386602D+00 alpha-beta T2 = 0.2794401418D+00 E2= -0.8274924816D+00 beta-beta T2 = 0.4943055966D-01 E2= -0.1482386602D+00 ANorm= 0.1174010759D+01 E2 = -0.1123969802D+01 EUMP2 = -0.37998773543754D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=49535218. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.98D-03 Max=1.84D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.28D-03 Max=6.10D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.27D-04 Max=1.67D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.26D-04 Max=3.12D-03 LinEq1: Iter= 4 NonCon= 1 RMS=6.19D-05 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-05 Max=3.11D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.79D-06 Max=6.44D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.03D-07 Max=7.02D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.51D-07 Max=2.49D-06 LinEq1: Iter= 9 NonCon= 1 RMS=2.36D-08 Max=2.83D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.95D-09 Max=3.48D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.14D-10 Max=4.72D-09 LinEq1: Iter= 12 NonCon= 1 RMS=1.13D-10 Max=2.51D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.81D-11 Max=3.73D-10 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 0.000000000 0.000000000 -0.000971689 2 6 0.000000000 0.000000000 0.001182775 3 6 -0.000120647 0.000000000 -0.000565570 4 6 0.000120647 0.000000000 -0.000565570 5 6 -0.000113109 0.000000000 0.000559047 6 6 0.000113109 0.000000000 0.000559047 7 1 -0.000077966 0.000000000 -0.000050389 8 1 0.000077966 0.000000000 -0.000050389 9 6 0.000000000 0.000000000 -0.001179578 10 1 -0.000080231 0.000000000 0.000054826 11 1 0.000080231 0.000000000 0.000054826 12 8 0.000000000 0.000000000 0.000972663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182775 RMS 0.000409479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000972663 RMS 0.000222761 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.06D-04 DEPred=-1.04D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6388D-02 Trust test= 1.01D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01031 0.01031 0.01031 0.01633 0.01652 Eigenvalues --- 0.01935 0.01944 0.02164 0.02224 0.15999 Eigenvalues --- 0.16000 0.16000 0.16038 0.22000 0.22878 Eigenvalues --- 0.24016 0.25000 0.25000 0.32812 0.33677 Eigenvalues --- 0.33687 0.34570 0.35994 0.35994 0.35994 Eigenvalues --- 0.36177 0.51561 0.61169 0.82360 0.91086 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=-4.08309585D-06 EMin= 1.03050910D-02 Quartic linear search produced a step of 0.01297. Iteration 1 RMS(Cart)= 0.00056243 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.33D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33047 0.00097 0.00008 0.00112 0.00120 2.33167 R2 2.79430 -0.00022 -0.00003 -0.00067 -0.00070 2.79360 R3 2.79430 -0.00022 -0.00003 -0.00067 -0.00070 2.79360 R4 2.54078 0.00051 -0.00013 0.00087 0.00074 2.54152 R5 2.04390 -0.00004 0.00004 -0.00009 -0.00005 2.04385 R6 2.54078 0.00051 -0.00013 0.00087 0.00074 2.54152 R7 2.04390 -0.00004 0.00004 -0.00009 -0.00005 2.04385 R8 2.79429 -0.00022 -0.00003 -0.00066 -0.00070 2.79359 R9 2.04389 -0.00004 0.00004 -0.00009 -0.00005 2.04385 R10 2.79429 -0.00022 -0.00003 -0.00066 -0.00070 2.79359 R11 2.04389 -0.00004 0.00004 -0.00009 -0.00005 2.04385 R12 2.33047 0.00097 0.00008 0.00112 0.00120 2.33167 A1 2.11673 -0.00001 0.00000 -0.00005 -0.00004 2.11669 A2 2.11673 -0.00001 0.00000 -0.00005 -0.00004 2.11669 A3 2.04973 0.00002 -0.00001 0.00010 0.00009 2.04981 A4 2.11673 -0.00001 0.00000 -0.00005 -0.00004 2.11669 A5 2.02789 -0.00008 0.00000 -0.00052 -0.00051 2.02738 A6 2.13857 0.00009 -0.00001 0.00057 0.00056 2.13912 A7 2.11673 -0.00001 0.00000 -0.00005 -0.00004 2.11669 A8 2.02789 -0.00008 0.00000 -0.00052 -0.00051 2.02738 A9 2.13857 0.00009 -0.00001 0.00057 0.00056 2.13912 A10 2.11673 -0.00001 0.00000 -0.00005 -0.00005 2.11669 A11 2.13852 0.00010 -0.00001 0.00060 0.00059 2.13912 A12 2.02793 -0.00009 0.00000 -0.00055 -0.00055 2.02738 A13 2.11673 -0.00001 0.00000 -0.00005 -0.00005 2.11669 A14 2.13852 0.00010 -0.00001 0.00060 0.00059 2.13912 A15 2.02793 -0.00009 0.00000 -0.00055 -0.00055 2.02738 A16 2.04973 0.00002 -0.00001 0.00010 0.00009 2.04981 A17 2.11673 -0.00001 0.00000 -0.00005 -0.00004 2.11669 A18 2.11673 -0.00001 0.00000 -0.00005 -0.00004 2.11669 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000973 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-2.059026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.000852 2 6 0 0.000000 0.000000 1.233016 3 6 0 1.263459 0.000000 2.000522 4 6 0 -1.263459 0.000000 2.000522 5 6 0 1.263458 0.000000 3.345438 6 6 0 -1.263458 0.000000 3.345438 7 1 0 2.174998 0.000000 1.418404 8 1 0 -2.174998 0.000000 1.418404 9 6 0 0.000000 0.000000 4.112943 10 1 0 2.175001 0.000000 3.927549 11 1 0 -2.175001 0.000000 3.927549 12 8 0 0.000000 0.000000 5.346811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.233868 0.000000 3 C 2.366818 1.478308 0.000000 4 C 2.366818 1.478308 2.526918 0.000000 5 C 3.576867 2.461432 1.344915 2.862535 0.000000 6 C 3.576867 2.461432 2.862535 1.344915 2.526916 7 H 2.597095 2.182884 1.081556 3.487384 2.131751 8 H 2.597095 2.182884 3.487384 1.081556 3.941628 9 C 4.113794 2.879926 2.461432 2.461432 1.478306 10 H 4.490319 3.462822 2.131746 3.941629 1.081556 11 H 4.490319 3.462822 3.941629 2.131746 3.487384 12 O 5.347662 4.113794 3.576867 3.576867 2.366816 6 7 8 9 10 6 C 0.000000 7 H 3.941628 0.000000 8 H 2.131751 4.349996 0.000000 9 C 1.478306 3.462824 3.462824 0.000000 10 H 3.487384 2.509145 5.021782 2.182888 0.000000 11 H 1.081556 5.021782 2.509145 2.182888 4.350001 12 O 2.366816 4.490322 4.490322 1.233868 2.597100 11 12 11 H 0.000000 12 O 2.597100 0.000000 Stoichiometry C6H4O2 Framework group C2V[C2(OCCO),SGV(C4H4)] 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 8 0 0.000000 0.000000 -2.673831 2 6 0 0.000000 0.000000 -1.439963 3 6 0 0.000000 1.263459 -0.672457 4 6 0 0.000000 -1.263459 -0.672457 5 6 0 0.000000 1.263458 0.672458 6 6 0 0.000000 -1.263458 0.672458 7 1 0 0.000000 2.174998 -1.254575 8 1 0 0.000000 -2.174998 -1.254575 9 6 0 0.000000 0.000000 1.439963 10 1 0 0.000000 2.175001 1.254570 11 1 0 0.000000 -2.175001 1.254570 12 8 0 0.000000 0.000000 2.673831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2811839 1.6487543 1.2564866 Standard basis: 4-31G** (6D, 7F) There are 62 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 236 primitive gaussians, 140 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2414109912 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 62 14 22 42 NBsUse= 140 1.00D-06 NBFU= 62 14 22 42 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (B2) (A2) (B1) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) 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=50194045. SCF Done: E(RHF) = -378.863549348 A.U. after 8 cycles Convg = 0.5162D-08 -V/T = 2.0081 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 140 NBasis= 140 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 132 NOA= 20 NOB= 20 NVA= 112 NVB= 112 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4945639902D-01 E2= -0.1482723924D+00 alpha-beta T2 = 0.2795891618D+00 E2= -0.8276437007D+00 beta-beta T2 = 0.4945639902D-01 E2= -0.1482723924D+00 ANorm= 0.1174096231D+01 E2 = -0.1124188485D+01 EUMP2 = -0.37998773783389D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=49535218. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.98D-03 Max=1.84D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.28D-03 Max=6.11D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.29D-04 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 1 RMS=2.27D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 1 RMS=6.22D-05 Max=1.20D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-05 Max=3.13D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.80D-06 Max=6.46D-05 LinEq1: Iter= 7 NonCon= 1 RMS=6.06D-07 Max=7.06D-06 LinEq1: Iter= 8 NonCon= 1 RMS=1.51D-07 Max=2.50D-06 LinEq1: Iter= 9 NonCon= 1 RMS=2.37D-08 Max=2.83D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.96D-09 Max=3.48D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.09D-10 Max=4.73D-09 LinEq1: Iter= 12 NonCon= 1 RMS=9.92D-11 Max=2.16D-09 LinEq1: Iter= 13 NonCon= 0 RMS=3.74D-11 Max=3.60D-10 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 8 0.000000000 0.000000000 -0.000146043 2 6 0.000000000 0.000000000 0.000357451 3 6 0.000005391 0.000000000 -0.000193804 4 6 -0.000005391 0.000000000 -0.000193804 5 6 0.000007418 0.000000000 0.000192543 6 6 -0.000007418 0.000000000 0.000192543 7 1 -0.000017478 0.000000000 0.000012292 8 1 0.000017478 0.000000000 0.000012292 9 6 0.000000000 0.000000000 -0.000356233 10 1 -0.000017955 0.000000000 -0.000011556 11 1 0.000017955 0.000000000 -0.000011556 12 8 0.000000000 0.000000000 0.000145876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357451 RMS 0.000111622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000146043 RMS 0.000047442 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.40D-06 DEPred=-2.06D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 2.90D-03 DXNew= 5.0454D-01 8.7058D-03 Trust test= 1.16D+00 RLast= 2.90D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01031 0.01031 0.01031 0.01633 0.01653 Eigenvalues --- 0.01935 0.01944 0.02165 0.02224 0.15984 Eigenvalues --- 0.16000 0.16000 0.16017 0.22000 0.22684 Eigenvalues --- 0.22878 0.25000 0.25000 0.32272 0.32812 Eigenvalues --- 0.33677 0.34570 0.35994 0.35994 0.35994 Eigenvalues --- 0.36138 0.51560 0.59990 0.78042 0.91086 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.26322218D-07. DIIS coeffs: 1.19976 -0.19976 Iteration 1 RMS(Cart)= 0.00018473 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.33167 0.00015 0.00024 0.00007 0.00031 2.33199 R2 2.79360 -0.00006 -0.00014 -0.00015 -0.00029 2.79331 R3 2.79360 -0.00006 -0.00014 -0.00015 -0.00029 2.79331 R4 2.54152 0.00008 0.00015 0.00002 0.00017 2.54169 R5 2.04385 -0.00002 -0.00001 -0.00005 -0.00006 2.04379 R6 2.54152 0.00008 0.00015 0.00002 0.00017 2.54169 R7 2.04385 -0.00002 -0.00001 -0.00005 -0.00006 2.04379 R8 2.79359 -0.00006 -0.00014 -0.00015 -0.00029 2.79331 R9 2.04385 -0.00002 -0.00001 -0.00005 -0.00006 2.04379 R10 2.79359 -0.00006 -0.00014 -0.00015 -0.00029 2.79331 R11 2.04385 -0.00002 -0.00001 -0.00005 -0.00006 2.04379 R12 2.33167 0.00015 0.00024 0.00007 0.00031 2.33199 A1 2.11669 -0.00005 -0.00001 -0.00025 -0.00026 2.11642 A2 2.11669 -0.00005 -0.00001 -0.00025 -0.00026 2.11642 A3 2.04981 0.00010 0.00002 0.00051 0.00052 2.05034 A4 2.11669 -0.00005 -0.00001 -0.00025 -0.00026 2.11642 A5 2.02738 0.00003 -0.00010 0.00020 0.00010 2.02748 A6 2.13912 0.00003 0.00011 0.00005 0.00016 2.13928 A7 2.11669 -0.00005 -0.00001 -0.00025 -0.00026 2.11642 A8 2.02738 0.00003 -0.00010 0.00020 0.00010 2.02748 A9 2.13912 0.00003 0.00011 0.00005 0.00016 2.13928 A10 2.11669 -0.00005 -0.00001 -0.00025 -0.00026 2.11642 A11 2.13912 0.00003 0.00012 0.00005 0.00017 2.13929 A12 2.02738 0.00003 -0.00011 0.00020 0.00009 2.02747 A13 2.11669 -0.00005 -0.00001 -0.00025 -0.00026 2.11642 A14 2.13912 0.00003 0.00012 0.00005 0.00017 2.13929 A15 2.02738 0.00003 -0.00011 0.00020 0.00009 2.02747 A16 2.04981 0.00010 0.00002 0.00051 0.00052 2.05034 A17 2.11669 -0.00005 -0.00001 -0.00025 -0.00026 2.11642 A18 2.11669 -0.00005 -0.00001 -0.00025 -0.00026 2.11642 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000146 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-2.213157D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2339 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4783 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.4783 -DE/DX = -0.0001 ! ! R4 R(3,5) 1.3449 -DE/DX = 0.0001 ! ! R5 R(3,7) 1.0816 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3449 -DE/DX = 0.0001 ! ! R7 R(4,8) 1.0816 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4783 -DE/DX = -0.0001 ! ! R9 R(5,10) 1.0816 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4783 -DE/DX = -0.0001 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(9,12) 1.2339 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 121.2772 -DE/DX = -0.0001 ! ! A2 A(1,2,4) 121.2772 -DE/DX = -0.0001 ! ! A3 A(3,2,4) 117.4457 -DE/DX = 0.0001 ! ! A4 A(2,3,5) 121.2771 -DE/DX = -0.0001 ! ! A5 A(2,3,7) 116.1601 -DE/DX = 0.0 ! ! A6 A(5,3,7) 122.5628 -DE/DX = 0.0 ! ! A7 A(2,4,6) 121.2771 -DE/DX = -0.0001 ! ! A8 A(2,4,8) 116.1601 -DE/DX = 0.0 ! ! A9 A(6,4,8) 122.5628 -DE/DX = 0.0 ! ! A10 A(3,5,9) 121.2772 -DE/DX = -0.0001 ! ! A11 A(3,5,10) 122.5623 -DE/DX = 0.0 ! ! A12 A(9,5,10) 116.1605 -DE/DX = 0.0 ! ! A13 A(4,6,9) 121.2772 -DE/DX = -0.0001 ! ! A14 A(4,6,11) 122.5623 -DE/DX = 0.0 ! ! A15 A(9,6,11) 116.1605 -DE/DX = 0.0 ! ! A16 A(5,9,6) 117.4457 -DE/DX = 0.0001 ! ! A17 A(5,9,12) 121.2772 -DE/DX = -0.0001 ! ! A18 A(6,9,12) 121.2772 -DE/DX = -0.0001 ! ! D1 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D3 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,2,3,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,4,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,4,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,5,9) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,5,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,3,5,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,3,5,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,4,6,9) 0.0 -DE/DX = 0.0 ! ! D14 D(2,4,6,11) 180.0 -DE/DX = 0.0 ! ! D15 D(8,4,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(8,4,6,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,5,9,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,5,9,12) 180.0 -DE/DX = 0.0 ! ! D19 D(10,5,9,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,5,9,12) 0.0 -DE/DX = 0.0 ! ! D21 D(4,6,9,5) 0.0 -DE/DX = 0.0 ! ! D22 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,6,9,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,9,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.000852 2 6 0 0.000000 0.000000 1.233016 3 6 0 1.263459 0.000000 2.000522 4 6 0 -1.263459 0.000000 2.000522 5 6 0 1.263458 0.000000 3.345438 6 6 0 -1.263458 0.000000 3.345438 7 1 0 2.174998 0.000000 1.418404 8 1 0 -2.174998 0.000000 1.418404 9 6 0 0.000000 0.000000 4.112943 10 1 0 2.175001 0.000000 3.927549 11 1 0 -2.175001 0.000000 3.927549 12 8 0 0.000000 0.000000 5.346811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.233868 0.000000 3 C 2.366818 1.478308 0.000000 4 C 2.366818 1.478308 2.526918 0.000000 5 C 3.576867 2.461432 1.344915 2.862535 0.000000 6 C 3.576867 2.461432 2.862535 1.344915 2.526916 7 H 2.597095 2.182884 1.081556 3.487384 2.131751 8 H 2.597095 2.182884 3.487384 1.081556 3.941628 9 C 4.113794 2.879926 2.461432 2.461432 1.478306 10 H 4.490319 3.462822 2.131746 3.941629 1.081556 11 H 4.490319 3.462822 3.941629 2.131746 3.487384 12 O 5.347662 4.113794 3.576867 3.576867 2.366816 6 7 8 9 10 6 C 0.000000 7 H 3.941628 0.000000 8 H 2.131751 4.349996 0.000000 9 C 1.478306 3.462824 3.462824 0.000000 10 H 3.487384 2.509145 5.021782 2.182888 0.000000 11 H 1.081556 5.021782 2.509145 2.182888 4.350001 12 O 2.366816 4.490322 4.490322 1.233868 2.597100 11 12 11 H 0.000000 12 O 2.597100 0.000000 Stoichiometry C6H4O2 Framework group C2V[C2(OCCO),SGV(C4H4)] 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 8 0 0.000000 0.000000 -2.673831 2 6 0 0.000000 0.000000 -1.439963 3 6 0 0.000000 1.263459 -0.672457 4 6 0 0.000000 -1.263459 -0.672457 5 6 0 0.000000 1.263458 0.672458 6 6 0 0.000000 -1.263458 0.672458 7 1 0 0.000000 2.174998 -1.254575 8 1 0 0.000000 -2.174998 -1.254575 9 6 0 0.000000 0.000000 1.439963 10 1 0 0.000000 2.175001 1.254570 11 1 0 0.000000 -2.175001 1.254570 12 8 0 0.000000 0.000000 2.673831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2811839 1.6487543 1.2564866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (B2) (A2) (B1) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55476 -20.55474 -11.34787 -11.34784 -11.26963 Alpha occ. eigenvalues -- -11.26959 -11.26803 -11.26802 -1.39875 -1.39605 Alpha occ. eigenvalues -- -1.15596 -1.07086 -0.96366 -0.87008 -0.82585 Alpha occ. eigenvalues -- -0.70892 -0.70701 -0.68101 -0.63755 -0.62380 Alpha occ. eigenvalues -- -0.59528 -0.58708 -0.57784 -0.54190 -0.45751 Alpha occ. eigenvalues -- -0.43862 -0.40671 -0.40369 Alpha virt. eigenvalues -- 0.00723 0.13433 0.19354 0.23018 0.26267 Alpha virt. eigenvalues -- 0.28929 0.32437 0.35073 0.36371 0.42133 Alpha virt. eigenvalues -- 0.45701 0.47439 0.54844 0.57038 0.69350 Alpha virt. eigenvalues -- 0.70886 0.74163 0.76323 0.77818 0.78900 Alpha virt. eigenvalues -- 0.85737 0.86433 0.88774 0.92633 0.93759 Alpha virt. eigenvalues -- 0.94579 0.95584 0.95729 1.04726 1.06431 Alpha virt. eigenvalues -- 1.08847 1.10660 1.11099 1.12993 1.15111 Alpha virt. eigenvalues -- 1.20026 1.23350 1.28121 1.30170 1.32370 Alpha virt. eigenvalues -- 1.34057 1.37132 1.38463 1.41751 1.44850 Alpha virt. eigenvalues -- 1.45610 1.49536 1.57674 1.58188 1.61760 Alpha virt. eigenvalues -- 1.62166 1.62482 1.66143 1.66873 1.77793 Alpha virt. eigenvalues -- 1.80633 1.97453 2.01291 2.04620 2.07643 Alpha virt. eigenvalues -- 2.10050 2.10559 2.14751 2.15213 2.17465 Alpha virt. eigenvalues -- 2.20261 2.22031 2.24112 2.27281 2.29496 Alpha virt. eigenvalues -- 2.31054 2.31381 2.32363 2.41717 2.53450 Alpha virt. eigenvalues -- 2.58000 2.58237 2.59556 2.66422 2.68054 Alpha virt. eigenvalues -- 2.68066 2.78037 2.79634 2.79856 2.81482 Alpha virt. eigenvalues -- 2.86662 2.86865 2.92386 2.94489 2.99241 Alpha virt. eigenvalues -- 3.05321 3.07971 3.11212 3.17405 3.30668 Alpha virt. eigenvalues -- 3.37482 3.38917 3.45729 3.52816 3.58011 Alpha virt. eigenvalues -- 3.63193 3.70991 3.88614 4.12912 4.26343 Alpha virt. eigenvalues -- 4.27553 4.39753 4.49524 4.69747 4.78756 Alpha virt. eigenvalues -- 4.87164 5.17028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.128569 0.521781 -0.055511 -0.055511 0.003272 0.003272 2 C 0.521781 4.336034 0.404175 0.404175 -0.048289 -0.048289 3 C -0.055511 0.404175 5.031116 -0.091452 0.524783 0.014033 4 C -0.055511 0.404175 -0.091452 5.031116 0.014033 0.524783 5 C 0.003272 -0.048289 0.524783 0.014033 5.031115 -0.091453 6 C 0.003272 -0.048289 0.014033 0.524783 -0.091453 5.031115 7 H 0.001790 -0.027445 0.393908 0.002940 -0.019841 -0.000375 8 H 0.001790 -0.027445 0.002940 0.393908 -0.000375 -0.019841 9 C -0.000133 -0.005708 -0.048289 -0.048289 0.404175 0.404175 10 H -0.000033 0.001610 -0.019842 -0.000375 0.393908 0.002940 11 H -0.000033 0.001610 -0.000375 -0.019842 0.002940 0.393908 12 O 0.000000 -0.000133 0.003272 0.003272 -0.055511 -0.055511 7 8 9 10 11 12 1 O 0.001790 0.001790 -0.000133 -0.000033 -0.000033 0.000000 2 C -0.027445 -0.027445 -0.005708 0.001610 0.001610 -0.000133 3 C 0.393908 0.002940 -0.048289 -0.019842 -0.000375 0.003272 4 C 0.002940 0.393908 -0.048289 -0.000375 -0.019842 0.003272 5 C -0.019841 -0.000375 0.404175 0.393908 0.002940 -0.055511 6 C -0.000375 -0.019841 0.404175 0.002940 0.393908 -0.055511 7 H 0.460936 -0.000064 0.001609 -0.002853 0.000007 -0.000033 8 H -0.000064 0.460936 0.001609 0.000007 -0.002853 -0.000033 9 C 0.001609 0.001609 4.336031 -0.027444 -0.027444 0.521781 10 H -0.002853 0.000007 -0.027444 0.460936 -0.000064 0.001789 11 H 0.000007 -0.002853 -0.027444 -0.000064 0.460936 0.001789 12 O -0.000033 -0.000033 0.521781 0.001789 0.001789 8.128570 Mulliken atomic charges: 1 1 O -0.549252 2 C 0.487925 3 C -0.158758 4 C -0.158758 5 C -0.158758 6 C -0.158758 7 H 0.189421 8 H 0.189421 9 C 0.487926 10 H 0.189421 11 H 0.189421 12 O -0.549252 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.549252 2 C 0.487925 3 C 0.030664 4 C 0.030664 5 C 0.030663 6 C 0.030663 9 C 0.487926 12 O -0.549252 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 871.6580 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= -45.2395 YY= -36.6812 ZZ= -64.2614 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4879 YY= 12.0461 ZZ= -15.5340 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.0797 YYYY= -264.0702 ZZZZ= -919.1749 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.8518 XXZZ= -122.4626 YYZZ= -153.7184 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.222414109912D+02 E-N=-1.530178624257D+03 KE= 3.758259516529D+02 Symmetry A1 KE= 2.777267123587D+02 Symmetry A2 KE= 2.111219687583D+00 Symmetry B1 KE= 8.916746020113D+00 Symmetry B2 KE= 8.707127358656D+01 B after Tr= 0.000000 0.000000 5.051237 Rot= 0.707107 0.000000 0.000000 0.707107 Ang= 90.00 deg. Final structure in terms of initial Z-matrix: O C,1,r2 C,2,r3,1,a3 C,2,r4,1,a4,3,d4,0 C,3,r5,2,a5,1,d5,0 C,4,r6,2,a6,1,d6,0 H,3,r7,2,a7,1,d7,0 H,4,r8,2,a8,1,d8,0 C,5,r9,3,a9,2,d9,0 H,5,r10,3,a10,2,d10,0 H,6,r11,4,a11,2,d11,0 O,9,r12,5,a12,3,d12,0 Variables: r2=1.23386795 r3=1.47830785 a3=121.27717481 r4=1.47830785 a4=121.27717481 d4=180. r5=1.34491536 a5=121.27712313 d5=180. r6=1.34491536 a6=121.27712313 d6=180. r7=1.08155641 a7=116.1601164 d7=0. r8=1.08155641 a8=116.1601164 d8=0. r9=1.4783063 a9=121.27721781 d9=0. r10=1.08155645 a10=122.56227786 d10=180. r11=1.08155645 a11=122.56227786 d11=180. r12=1.23386825 a12=121.27716613 d12=180. 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C6H4O2\LMC\04-May-2014\0\\#rhf 4-31 g** MP2 opt scf=direct\\P-Benzoquinona\\0,1\O,0.,0.,-0.0008516314\C,0. ,0.,1.2330163178\C,1.2634590525,0.,2.0005222305\C,-1.2634590525,0.,2.0 005222305\C,1.2634578394,0.,3.3454375874\C,-1.2634578394,0.,3.34543758 74\H,2.1749979102,0.,1.4184043898\H,-2.1749979102,0.,1.4184043898\C,0. ,0.,4.1129425013\H,2.1750005801,0.,3.9275494136\H,-2.1750005801,0.,3.9 275494136\O,0.,0.,5.3468107476\\Version=EM64L-G09RevA.01\State=1-A1\HF =-378.8635493\MP2=-379.9877378\RMSD=5.162e-09\RMSF=1.116e-04\Dipole=0. ,0.,-0.0000028\PG=C02V [C2(O1C1C1O1),SGV(C4H4)]\\@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 5 minutes 40.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun May 4 22:43:41 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-2461.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 2518. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 4-May-2014 ****************************************** %chk=015-p-benzoquinona Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Sun May 4 22:43:41 2014, MaxMem= 0 cpu: 0.1 (Enter /usr/local/g09/l101.exe) -------------- P-Benzoquinona -------------- Redundant internal coordinates taken from checkpoint file: 015-p-benzoquinona.chk Charge = 0 Multiplicity = 1 O,0,0.,0.,-0.0008516314 C,0,0.,0.,1.2330163178 C,0,1.2634590525,0.,2.0005222305 C,0,-1.2634590525,0.,2.0005222305 C,0,1.2634578394,0.,3.3454375874 C,0,-1.2634578394,0.,3.3454375874 H,0,2.1749979102,0.,1.4184043898 H,0,-2.1749979102,0.,1.4184043898 C,0,0.,0.,4.1129425013 H,0,2.1750005801,0.,3.9275494136 H,0,-2.1750005801,0.,3.9275494136 O,0,0.,0.,5.3468107476 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 16 12 12 12 12 12 1 1 12 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 0 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 11 12 IAtWgt= 1 16 AtmWgt= 1.0078250 15.9949146 NucSpn= 1 0 AtZEff= -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 Leave Link 101 at Sun May 4 22:43:41 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.000852 2 6 0 0.000000 0.000000 1.233016 3 6 0 1.263459 0.000000 2.000522 4 6 0 -1.263459 0.000000 2.000522 5 6 0 1.263458 0.000000 3.345438 6 6 0 -1.263458 0.000000 3.345438 7 1 0 2.174998 0.000000 1.418404 8 1 0 -2.174998 0.000000 1.418404 9 6 0 0.000000 0.000000 4.112943 10 1 0 2.175001 0.000000 3.927549 11 1 0 -2.175001 0.000000 3.927549 12 8 0 0.000000 0.000000 5.346811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.233868 0.000000 3 C 2.366818 1.478308 0.000000 4 C 2.366818 1.478308 2.526918 0.000000 5 C 3.576867 2.461432 1.344915 2.862535 0.000000 6 C 3.576867 2.461432 2.862535 1.344915 2.526916 7 H 2.597095 2.182884 1.081556 3.487384 2.131751 8 H 2.597095 2.182884 3.487384 1.081556 3.941628 9 C 4.113794 2.879926 2.461432 2.461432 1.478306 10 H 4.490319 3.462822 2.131746 3.941629 1.081556 11 H 4.490319 3.462822 3.941629 2.131746 3.487384 12 O 5.347662 4.113794 3.576867 3.576867 2.366816 6 7 8 9 10 6 C 0.000000 7 H 3.941628 0.000000 8 H 2.131751 4.349996 0.000000 9 C 1.478306 3.462824 3.462824 0.000000 10 H 3.487384 2.509145 5.021782 2.182888 0.000000 11 H 1.081556 5.021782 2.509145 2.182888 4.350001 12 O 2.366816 4.490322 4.490322 1.233868 2.597100 11 12 11 H 0.000000 12 O 2.597100 0.000000 Stoichiometry C6H4O2 Framework group C2V[C2(OCCO),SGV(C4H4)] 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 8 0 0.000000 0.000000 -2.673831 2 6 0 0.000000 0.000000 -1.439963 3 6 0 0.000000 1.263459 -0.672457 4 6 0 0.000000 -1.263459 -0.672457 5 6 0 0.000000 1.263458 0.672458 6 6 0 0.000000 -1.263458 0.672458 7 1 0 0.000000 2.174998 -1.254575 8 1 0 0.000000 -2.174998 -1.254575 9 6 0 0.000000 0.000000 1.439963 10 1 0 0.000000 2.175001 1.254570 11 1 0 0.000000 -2.175001 1.254570 12 8 0 0.000000 0.000000 2.673831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2811839 1.6487543 1.2564866 Leave Link 202 at Sun May 4 22:43:41 2014, MaxMem= 67108864 cpu: 0.0 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 62 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 252 primitive gaussians, 140 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2414109912 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 8 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun May 4 22:43:41 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 140 RedAO= T NBF= 62 14 22 42 NBsUse= 140 1.00D-06 NBFU= 62 14 22 42 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 744 NPtTot= 94704 NUsed= 100081 NTot= 100113 NSgBfM= 139 139 139 139 139 NAtAll= 12 12. Leave Link 302 at Sun May 4 22:43:42 2014, MaxMem= 67108864 cpu: 0.6 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Sun May 4 22:43:42 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 4 22:43:42 2014, MaxMem= 67108864 cpu: 0.1 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 015-p-benzoquinona.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (B2) (A2) (B1) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Sun May 4 22:43:42 2014, MaxMem= 67108864 cpu: 0.4 (Enter /usr/local/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99960 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=50294005. IEnd= 179066 IEndB= 179066 NGot= 67108864 MDV= 18252766 LenX= 18252766 LenY= 18232725 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -380.990013293090 DIIS: error= 2.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -380.990013293090 IErMin= 1 ErrMin= 2.07D-02 ErrMax= 2.07D-02 EMaxC= 1.00D-01 BMatC= 4.99D-02 BMatP= 4.99D-02 IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 GapD= 0.158 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.73D-03 MaxDP=6.92D-02 OVMax= 1.06D-01 Cycle 2 Pass 1 IDiag 1: E= -381.006216513807 Delta-E= -0.016203220717 Rises=F Damp=T DIIS: error= 1.18D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -381.006216513807 IErMin= 2 ErrMin= 1.18D-02 ErrMax= 1.18D-02 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 4.99D-02 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 Coeff-Com: -0.585D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.516D+00 0.152D+01 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=3.77D-02 DE=-1.62D-02 OVMax= 8.63D-02 Cycle 3 Pass 1 IDiag 1: E= -381.007320732978 Delta-E= -0.001104219171 Rises=F Damp=F DIIS: error= 2.17D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -381.007320732978 IErMin= 2 ErrMin= 1.18D-02 ErrMax= 2.17D-02 EMaxC= 1.00D-01 BMatC= 2.28D-02 BMatP= 1.45D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.468D+00 0.532D+00 Coeff: 0.000D+00 0.468D+00 0.532D+00 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=1.95D-03 MaxDP=4.88D-02 DE=-1.10D-03 OVMax= 1.06D-01 Cycle 4 Pass 1 IDiag 1: E= -381.007059268730 Delta-E= 0.000261464248 Rises=F Damp=F DIIS: error= 2.10D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -381.007320732978 IErMin= 2 ErrMin= 1.18D-02 ErrMax= 2.10D-02 EMaxC= 1.00D-01 BMatC= 2.34D-02 BMatP= 1.45D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.503D+00 0.497D+00 Coeff: 0.000D+00 0.000D+00 0.503D+00 0.497D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.97D-04 MaxDP=2.52D-02 DE= 2.61D-04 OVMax= 5.18D-02 Cycle 5 Pass 1 IDiag 1: E= -381.025787837129 Delta-E= -0.018728568399 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -381.025787837129 IErMin= 5 ErrMin= 3.34D-04 ErrMax= 3.34D-04 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.45D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.468D-01-0.931D-01 0.107D+00 0.140D+00 0.799D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.467D-01-0.928D-01 0.107D+00 0.140D+00 0.800D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=7.55D-04 DE=-1.87D-02 OVMax= 1.26D-03 Cycle 6 Pass 1 IDiag 1: E= -381.025798484684 Delta-E= -0.000010647556 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -381.025798484684 IErMin= 6 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.206D-01-0.409D-01 0.183D-01 0.305D-01 0.347D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.205D-01-0.409D-01 0.182D-01 0.305D-01 0.347D+00 0.625D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=1.59D-04 DE=-1.06D-05 OVMax= 4.69D-04 Cycle 7 Pass 1 IDiag 1: E= -381.025800045151 Delta-E= -0.000001560467 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -381.025800045151 IErMin= 7 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 9.60D-08 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-02-0.739D-02-0.165D-03 0.714D-03 0.724D-01 0.230D+00 Coeff-Com: 0.701D+00 Coeff: 0.368D-02-0.739D-02-0.165D-03 0.714D-03 0.724D-01 0.230D+00 Coeff: 0.701D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=3.39D-05 DE=-1.56D-06 OVMax= 5.19D-05 Cycle 8 Pass 1 IDiag 1: E= -381.025800120641 Delta-E= -0.000000075490 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -381.025800120641 IErMin= 8 ErrMin= 4.91D-06 ErrMax= 4.91D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 9.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.597D-03-0.577D-03-0.888D-03 0.795D-02 0.372D-01 Coeff-Com: 0.148D+00 0.809D+00 Coeff: 0.295D-03-0.597D-03-0.577D-03-0.888D-03 0.795D-02 0.372D-01 Coeff: 0.148D+00 0.809D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=6.75D-06 DE=-7.55D-08 OVMax= 1.84D-05 Cycle 9 Pass 1 IDiag 1: E= -381.025800122352 Delta-E= -0.000000001710 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -381.025800122352 IErMin= 9 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 8.49D-12 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-04 0.108D-03-0.489D-04-0.707D-04-0.132D-02-0.302D-02 Coeff-Com: -0.142D-01 0.177D-01 0.100D+01 Coeff: -0.537D-04 0.108D-03-0.489D-04-0.707D-04-0.132D-02-0.302D-02 Coeff: -0.142D-01 0.177D-01 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=8.01D-07 DE=-1.71D-09 OVMax= 3.67D-06 Cycle 10 Pass 1 IDiag 1: E= -381.025800122361 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -381.025800122361 IErMin=10 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 8.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-04 0.515D-04-0.196D-04-0.217D-04-0.718D-03-0.175D-02 Coeff-Com: -0.844D-02-0.265D-02 0.464D+00 0.549D+00 Coeff: -0.255D-04 0.515D-04-0.196D-04-0.217D-04-0.718D-03-0.175D-02 Coeff: -0.844D-02-0.265D-02 0.464D+00 0.549D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=5.81D-07 DE=-9.21D-12 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: E= -381.025800122365 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -381.025800122365 IErMin=11 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 2.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-05 0.412D-05-0.111D-05 0.619D-05-0.152D-03-0.390D-03 Coeff-Com: -0.224D-02-0.864D-02 0.441D-01 0.463D+00 0.504D+00 Coeff: -0.193D-05 0.412D-05-0.111D-05 0.619D-05-0.152D-03-0.390D-03 Coeff: -0.224D-02-0.864D-02 0.441D-01 0.463D+00 0.504D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=2.98D-07 DE=-4.32D-12 OVMax= 7.03D-07 SCF Done: E(RPBE1PBE) = -381.025800122 A.U. after 11 cycles Convg = 0.8974D-08 -V/T = 2.0085 KE= 3.778204199894D+02 PE=-1.533620546826D+03 EE= 4.525329157232D+02 Leave Link 502 at Sun May 4 22:43:58 2014, MaxMem= 67108864 cpu: 30.4 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.69D-05 Largest core mixing into a valence orbital is 1.61D-05 Range of M.O.s used for correlation: 9 140 NBasis= 140 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 132 NOA= 20 NOB= 20 NVA= 112 NVB= 112 Leave Link 801 at Sun May 4 22:43:58 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 67108864 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 100100000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (B2) Virtual (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 4480 Iteration 1 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 40 IRICut= 100 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. New state 3 was old state 4 New state 4 was old state 3 No map to state 8 No map to state 9 No map to state 10 Excitation Energies [eV] at current iteration: Root 1 : 2.509364759872671 Root 2 : 2.675616187424320 Root 3 : 4.160225814971611 Root 4 : 5.565285592320707 Root 5 : 5.736869033411072 Root 6 : 5.970047472616725 Root 7 : 6.085770682399884 Root 8 : 6.491573561947804 Root 9 : 6.657903543207016 Root 10 : 6.830957725909594 Iteration 2 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.011893856263120 Root 2 not converged, maximum delta is 0.007153307333168 Root 3 not converged, maximum delta is 0.083444001470163 Root 4 not converged, maximum delta is 0.084686177483007 Root 5 not converged, maximum delta is 0.017005966296883 Root 6 not converged, maximum delta is 0.035173946647845 Root 7 not converged, maximum delta is 0.023102630304858 Root 8 not converged, maximum delta is 0.009307777118158 Root 9 not converged, maximum delta is 0.044105803869028 Root 10 not converged, maximum delta is 0.016268072985964 Excitation Energies [eV] at current iteration: Root 1 : 2.465174478782564 Change is -0.044190281090107 Root 2 : 2.640917382083158 Change is -0.034698805341162 Root 3 : 3.923550488289293 Change is -0.236675326682317 Root 4 : 5.066314903229713 Change is -0.498970689090994 Root 5 : 5.689106334217104 Change is -0.047762699193968 Root 6 : 5.925398943787673 Change is -0.044648528829051 Root 7 : 6.042674592876099 Change is -0.043096089523785 Root 8 : 6.473174923691118 Change is -0.018398638256686 Root 9 : 6.549327637401634 Change is -0.108575905805383 Root 10 : 6.810211444707109 Change is -0.020746281202486 Iteration 3 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.001977313473038 Root 2 not converged, maximum delta is 0.001816536930834 Root 3 not converged, maximum delta is 0.003984271960128 Root 4 not converged, maximum delta is 0.026914568940276 Root 5 not converged, maximum delta is 0.003412984568586 Root 6 not converged, maximum delta is 0.003191789427851 Root 7 not converged, maximum delta is 0.001689529259716 Root 8 not converged, maximum delta is 0.001033464104929 Root 9 not converged, maximum delta is 0.005822145703003 Root 10 not converged, maximum delta is 0.001486793389779 Excitation Energies [eV] at current iteration: Root 1 : 2.464263872796742 Change is -0.000910605985822 Root 2 : 2.640450346145581 Change is -0.000467035937576 Root 3 : 3.920453069779620 Change is -0.003097418509672 Root 4 : 5.033285232751543 Change is -0.033029670478170 Root 5 : 5.687065427030665 Change is -0.002040907186438 Root 6 : 5.924388629927686 Change is -0.001010313859987 Root 7 : 6.042127309138923 Change is -0.000547283737176 Root 8 : 6.472962005986503 Change is -0.000212917704615 Root 9 : 6.547108163806008 Change is -0.002219473595626 Root 10 : 6.809936937537898 Change is -0.000274507169211 Iteration 4 Dimension 100 NMult 100 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.003554359269454 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.464260292229703 Change is -0.000003580567039 Root 2 : 2.640447925440990 Change is -0.000002420704592 Root 3 : 3.920379376219522 Change is -0.000073693560099 Root 4 : 5.031867644585556 Change is -0.001417588165987 Root 5 : 5.687012481421717 Change is -0.000052945608948 Root 6 : 5.924360218349032 Change is -0.000028411578654 Root 7 : 6.042109135358849 Change is -0.000018173780073 Root 8 : 6.472950221035349 Change is -0.000011784951154 Root 9 : 6.547004814370820 Change is -0.000103349435188 Root 10 : 6.809924475219725 Change is -0.000012462318174 Iteration 5 Dimension 102 NMult 102 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.464260292229761 Change is 0.000000000000058 Root 2 : 2.640447925440919 Change is -0.000000000000071 Root 3 : 3.920379376219521 Change is -0.000000000000001 Root 4 : 5.031837751024997 Change is -0.000029893560559 Root 5 : 5.687012481421729 Change is 0.000000000000012 Root 6 : 5.924360218349039 Change is 0.000000000000007 Root 7 : 6.042109135358913 Change is 0.000000000000063 Root 8 : 6.472950221035330 Change is -0.000000000000020 Root 9 : 6.547004814370800 Change is -0.000000000000020 Root 10 : 6.809924475219733 Change is 0.000000000000009 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 1.6175 2.6164 0.3225 5 0.0192 0.0000 0.0000 0.0004 0.0001 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 -0.2732 0.0746 0.2691 5 -0.0275 0.0000 0.0000 0.0008 0.0024 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 -0.8492 2 0.0000 0.0000 0.0000 3 0.9571 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.4648 0.0000 7 0.0000 0.0000 -1.2571 8 0.0000 0.0000 0.0000 9 0.0000 0.4931 0.0000 10 0.0000 0.0000 0.7427 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.995154D-03 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 -0.995154D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.981692D-04 0.000000D+00 2 -0.811002D-03 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 0.811002D-03 0.000000D+00 2 -0.981692D-04 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 5 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 5 1 2 3 1 0.000000D+00 0.327780D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.327780D-03 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 6 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 0.000000D+00 -0.387679D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.387679D-03 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 7 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 7 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 8 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 9 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 9 1 2 3 1 0.000000D+00 0.130965D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.130965D-03 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 10 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 -0.4419 0.4419 0.2946 5 -0.0005 0.0000 0.0000 0.0005 0.0004 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A2 2.4643 eV 503.13 nm f=0.0000 =0.000 28 -> 29 0.70068 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -380.935240219 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A2 2.6404 eV 469.56 nm f=0.0000 =0.000 27 -> 29 0.69913 28 -> 31 -0.10226 Excited State 3: Singlet-B2 3.9204 eV 316.26 nm f=0.0000 =0.000 25 -> 29 0.70508 Excited State 4: Singlet-A1 5.0318 eV 246.40 nm f=0.3225 =0.000 25 -> 30 -0.19533 26 -> 29 0.67835 Excited State 5: Singlet-B1 5.6870 eV 218.01 nm f=0.0001 =0.000 28 -> 30 0.70452 Excited State 6: Singlet-B1 5.9244 eV 209.28 nm f=0.0000 =0.000 27 -> 30 0.69926 Excited State 7: Singlet-A2 6.0421 eV 205.20 nm f=0.0000 =0.000 24 -> 29 0.65012 27 -> 31 -0.26215 Excited State 8: Singlet-A2 6.4730 eV 191.54 nm f=0.0000 =0.000 27 -> 29 0.10430 28 -> 31 0.69078 Excited State 9: Singlet-B1 6.5470 eV 189.38 nm f=0.0000 =0.000 22 -> 29 0.69594 Excited State 10: Singlet-A2 6.8099 eV 182.06 nm f=0.0000 =0.000 24 -> 29 0.27158 27 -> 31 0.64036 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 190. Leave Link 914 at Sun May 4 22:55:52 2014, MaxMem= 67108864 cpu: 742.3 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (B2) Virtual (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.24238 -19.24237 -10.34798 -10.34797 -10.28110 Alpha occ. eigenvalues -- -10.28109 -10.28024 -10.28024 -1.08539 -1.08312 Alpha occ. eigenvalues -- -0.88908 -0.81809 -0.73299 -0.66288 -0.62713 Alpha occ. eigenvalues -- -0.53031 -0.52524 -0.50208 -0.47813 -0.45786 Alpha occ. eigenvalues -- -0.45396 -0.43150 -0.42158 -0.41403 -0.31620 Alpha occ. eigenvalues -- -0.31562 -0.29178 -0.28346 Alpha virt. eigenvalues -- -0.12919 -0.02262 0.01789 0.09979 0.12968 Alpha virt. eigenvalues -- 0.14364 0.15922 0.18417 0.19244 0.24164 Alpha virt. eigenvalues -- 0.27850 0.28787 0.35627 0.35632 0.46824 Alpha virt. eigenvalues -- 0.47912 0.49605 0.49675 0.51305 0.54289 Alpha virt. eigenvalues -- 0.57623 0.59684 0.61276 0.65206 0.65267 Alpha virt. eigenvalues -- 0.65415 0.65786 0.69390 0.74922 0.77411 Alpha virt. eigenvalues -- 0.79774 0.83144 0.83375 0.84529 0.88394 Alpha virt. eigenvalues -- 0.88551 0.92216 0.96688 0.97226 0.99256 Alpha virt. eigenvalues -- 1.02642 1.02676 1.06152 1.11013 1.13150 Alpha virt. eigenvalues -- 1.19772 1.20219 1.25878 1.27926 1.31939 Alpha virt. eigenvalues -- 1.35809 1.36204 1.39465 1.40094 1.43314 Alpha virt. eigenvalues -- 1.51212 1.65815 1.68255 1.75867 1.76523 Alpha virt. eigenvalues -- 1.77538 1.78962 1.83206 1.84834 1.86885 Alpha virt. eigenvalues -- 1.89337 1.89574 1.89723 1.92045 1.97047 Alpha virt. eigenvalues -- 1.98729 1.98906 2.00101 2.09555 2.22521 Alpha virt. eigenvalues -- 2.24098 2.26682 2.26973 2.36099 2.37144 Alpha virt. eigenvalues -- 2.38122 2.44027 2.45011 2.46205 2.48513 Alpha virt. eigenvalues -- 2.48901 2.55214 2.59390 2.60386 2.62760 Alpha virt. eigenvalues -- 2.69759 2.75646 2.75857 2.80705 2.92635 Alpha virt. eigenvalues -- 2.98358 3.02663 3.09635 3.12749 3.25449 Alpha virt. eigenvalues -- 3.30180 3.36768 3.54611 3.76975 3.94480 Alpha virt. eigenvalues -- 3.95079 4.14621 4.17213 4.43528 4.48502 Alpha virt. eigenvalues -- 4.48845 4.82226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.072738 0.501241 -0.064700 -0.064700 0.005837 0.005837 2 C 0.501241 4.444317 0.385151 0.385151 -0.021785 -0.021785 3 C -0.064700 0.385151 5.174098 -0.111554 0.424251 0.005504 4 C -0.064700 0.385151 -0.111554 5.174098 0.005504 0.424251 5 C 0.005837 -0.021785 0.424251 0.005504 5.174098 -0.111554 6 C 0.005837 -0.021785 0.005504 0.424251 -0.111554 5.174098 7 H 0.001068 -0.031556 0.367746 0.005427 -0.026285 -0.000553 8 H 0.001068 -0.031556 0.005427 0.367746 -0.000553 -0.026285 9 C -0.000069 -0.020448 -0.021785 -0.021785 0.385151 0.385151 10 H -0.000061 0.002786 -0.026286 -0.000553 0.367746 0.005427 11 H -0.000061 0.002786 -0.000553 -0.026286 0.005427 0.367746 12 O 0.000000 -0.000069 0.005837 0.005837 -0.064700 -0.064700 7 8 9 10 11 12 1 O 0.001068 0.001068 -0.000069 -0.000061 -0.000061 0.000000 2 C -0.031556 -0.031556 -0.020448 0.002786 0.002786 -0.000069 3 C 0.367746 0.005427 -0.021785 -0.026286 -0.000553 0.005837 4 C 0.005427 0.367746 -0.021785 -0.000553 -0.026286 0.005837 5 C -0.026285 -0.000553 0.385151 0.367746 0.005427 -0.064700 6 C -0.000553 -0.026285 0.385151 0.005427 0.367746 -0.064700 7 H 0.517486 -0.000112 0.002786 -0.005306 0.000013 -0.000061 8 H -0.000112 0.517486 0.002786 0.000013 -0.005306 -0.000061 9 C 0.002786 0.002786 4.444315 -0.031556 -0.031556 0.501241 10 H -0.005306 0.000013 -0.031556 0.517486 -0.000112 0.001068 11 H 0.000013 -0.005306 -0.031556 -0.000112 0.517486 0.001068 12 O -0.000061 -0.000061 0.501241 0.001068 0.001068 8.072739 Mulliken atomic charges: 1 1 O -0.458196 2 C 0.405769 3 C -0.143134 4 C -0.143134 5 C -0.143135 6 C -0.143135 7 H 0.169348 8 H 0.169348 9 C 0.405770 10 H 0.169348 11 H 0.169348 12 O -0.458196 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.458196 2 C 0.405769 3 C 0.026213 4 C 0.026213 5 C 0.026213 6 C 0.026213 9 C 0.405770 12 O -0.458196 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 868.3074 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= -44.6799 YY= -36.5378 ZZ= -60.4575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5451 YY= 10.6873 ZZ= -13.2324 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.4759 YYYY= -266.2935 ZZZZ= -876.9266 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.9216 XXZZ= -120.3760 YYZZ= -154.2388 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.222414109912D+02 E-N=-1.533620546013D+03 KE= 3.778204199894D+02 Symmetry A1 KE= 2.789431304136D+02 Symmetry A2 KE= 2.233180841738D+00 Symmetry B1 KE= 9.286530488980D+00 Symmetry B2 KE= 8.735757824513D+01 Leave Link 601 at Sun May 4 22:55:53 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C6H4O2\LMC\04-May-2014\0\\# PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read\\P-Benzoquinon a\\0,1\O,0,0.,0.,-0.0008516314\C,0,0.,0.,1.2330163178\C,0,1.2634590525 ,0.,2.0005222305\C,0,-1.2634590525,0.,2.0005222305\C,0,1.2634578394,0. ,3.3454375874\C,0,-1.2634578394,0.,3.3454375874\H,0,2.1749979102,0.,1. 4184043898\H,0,-2.1749979102,0.,1.4184043898\C,0,0.,0.,4.1129425013\H, 0,2.1750005801,0.,3.9275494136\H,0,-2.1750005801,0.,3.9275494136\O,0,0 .,0.,5.3468107476\\Version=EM64L-G09RevA.01\State=1-A1\HF=-381.0258001 \RMSD=8.974e-09\PG=C02V [C2(O1C1C1O1),SGV(C4H4)]\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 12 minutes 55.7 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Sun May 4 22:55:53 2014.