Entering Gaussian System, Link 0=g09 Input=co2-b3lyp-acct.com Output=co2-b3lyp-acct.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25507.arina/Gau-9083.inp -scrdir=/scratch/pobmabej/GAUSS_25507.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 9084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA64L-G09RevB.01 12-Aug-2010 18-Jan-2012 ****************************************** %mem=7520mb %nprocshared=8 Will use up to 8 processors via shared memory. %Chk=co ------------------------------------------------------------- #b3lyp/aug-cc-pVTZ opt SCF(maxCyc=200,conver=8) 5D 7F gfinput ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,16=1,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,6=8,7=200,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,8=11,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=8,7=200,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G* ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 1.3 C 0. 0. 0. O 0. 0. -1.3 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(2,3) 1.3 estimate D2E/DX2 ! ! A1 L(1,2,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 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 1.300000 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.300000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.300000 0.000000 3 O 2.600000 1.300000 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 1.300000 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.300000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.3479971 9.3479971 Standard basis: Aug-CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7376000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5974000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5000000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7376000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5974000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5000000000D+00 0.1000000000D+01 **** There are 30 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 14 symmetry adapted basis functions of B2G symmetry. There are 14 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 138 basis functions, 216 primitive gaussians, 165 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.1036020766 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 30 8 14 14 7 27 19 19 NBsUse= 138 1.00D-06 NBFU= 30 8 14 14 7 27 19 19 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (SGU) (?A) (?A) (?A) (?A) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PHIG) (PHIG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Requested convergence on RMS density matrix=1.00D-08 within 200 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=96226321. SCF Done: E(RB3LYP) = -188.605732654 A.U. after 9 cycles Convg = 0.1114D-08 -V/T = 2.0107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PHIG) (PHIG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.24736 -19.24735 -10.42345 -1.11304 -1.07591 Alpha occ. eigenvalues -- -0.59824 -0.52490 -0.48595 -0.48595 -0.38031 Alpha occ. eigenvalues -- -0.38031 Alpha virt. eigenvalues -- -0.06257 -0.06257 -0.04829 0.03788 0.04142 Alpha virt. eigenvalues -- 0.04142 0.06173 0.10658 0.11428 0.11428 Alpha virt. eigenvalues -- 0.16932 0.18376 0.18376 0.19053 0.19054 Alpha virt. eigenvalues -- 0.21808 0.22470 0.34021 0.34021 0.38511 Alpha virt. eigenvalues -- 0.38511 0.39032 0.46942 0.50960 0.50961 Alpha virt. eigenvalues -- 0.54758 0.55996 0.60927 0.60927 0.64497 Alpha virt. eigenvalues -- 0.64499 0.71962 0.71962 0.75826 0.83849 Alpha virt. eigenvalues -- 0.86423 0.86428 0.89144 0.89144 0.89411 Alpha virt. eigenvalues -- 0.90667 0.90667 0.98169 0.98169 1.16521 Alpha virt. eigenvalues -- 1.16532 1.19483 1.26003 1.26003 1.27513 Alpha virt. eigenvalues -- 1.33983 1.33983 1.66122 1.78674 1.78674 Alpha virt. eigenvalues -- 1.88812 1.88812 1.91985 1.95209 1.95211 Alpha virt. eigenvalues -- 1.97440 1.97440 1.98462 1.98462 2.07197 Alpha virt. eigenvalues -- 2.10283 2.10283 2.12003 2.24416 2.24423 Alpha virt. eigenvalues -- 2.43892 2.43957 2.43957 2.51934 2.51944 Alpha virt. eigenvalues -- 2.70987 2.74280 2.74280 2.77133 2.77133 Alpha virt. eigenvalues -- 2.93598 2.99090 2.99097 3.07560 3.07560 Alpha virt. eigenvalues -- 3.22795 3.42726 3.42729 3.44890 3.44890 Alpha virt. eigenvalues -- 3.64271 3.64271 4.00560 4.07245 4.07245 Alpha virt. eigenvalues -- 4.17235 4.80395 4.83491 4.83491 5.97888 Alpha virt. eigenvalues -- 5.97888 5.98968 6.06081 6.06081 6.16356 Alpha virt. eigenvalues -- 6.16358 6.35079 6.35080 6.36719 6.36719 Alpha virt. eigenvalues -- 6.51127 6.51129 6.58622 6.58625 6.62011 Alpha virt. eigenvalues -- 6.63403 6.63403 6.77587 6.83263 7.09767 Alpha virt. eigenvalues -- 7.09767 7.21010 7.21010 7.21143 10.53500 Alpha virt. eigenvalues -- 12.87040 14.98839 Condensed to atoms (all electrons): 1 2 3 1 O 7.857360 0.490357 -0.072628 2 C 0.490357 4.469109 0.490357 3 O -0.072628 0.490357 7.857360 Mulliken atomic charges: 1 1 O -0.275089 2 C 0.550178 3 O -0.275089 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.275089 2 C 0.550178 3 O -0.275089 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 134.3438 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= -15.5644 YY= -15.5644 ZZ= -19.6895 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3750 YY= 1.3750 ZZ= -2.7501 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 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= -13.4718 YYYY= -13.4718 ZZZZ= -125.3744 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4906 XXZZ= -23.4199 YYZZ= -23.4199 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.210360207655D+01 E-N=-5.471280615927D+02 KE= 1.866068502436D+02 Symmetry AG KE= 1.006682554994D+02 Symmetry B1G KE= 1.022221482176D-32 Symmetry B2G KE= 4.877095378802D+00 Symmetry B3G KE= 4.877095378802D+00 Symmetry AU KE= 6.924133467254D-32 Symmetry B1U KE= 6.886691301623D+01 Symmetry B2U KE= 3.658745485163D+00 Symmetry B3U KE= 3.658745485163D+00 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 -0.185489153 2 6 0.000000000 0.000000000 0.000000000 3 8 0.000000000 0.000000000 0.185489153 ------------------------------------------------------------------- Cartesian Forces: Max 0.185489153 RMS 0.087440425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.185489153 RMS 0.131160638 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.67193 R2 0.00000 0.67193 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 0 Eigenvalues --- 0.03015 0.03015 0.67193 0.67193 RFO step: Lambda=-9.02800106D-02 EMin= 3.01458860D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00857864 Iteration 2 RMS(Cart)= 0.00857864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.18549 0.00000 -0.21213 -0.21213 2.24451 R2 2.45664 -0.18549 0.00000 -0.21213 -0.21213 2.24451 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.185489 0.000450 NO RMS Force 0.131161 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-4.845947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.187745 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.187745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.187745 0.000000 3 O 2.375489 1.187745 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 1.187745 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.187745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.1984824 11.1984824 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 30 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 14 symmetry adapted basis functions of B2G symmetry. There are 14 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 138 basis functions, 216 primitive gaussians, 165 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.0279880496 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 30 8 14 14 7 27 19 19 NBsUse= 138 1.00D-06 NBFU= 30 8 14 14 7 27 19 19 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PHIG) (PHIG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 200 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=96226321. SCF Done: E(RB3LYP) = -188.660556031 A.U. after 8 cycles Convg = 0.4249D-08 -V/T = 2.0070 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 -0.053193282 2 6 0.000000000 0.000000000 0.000000000 3 8 0.000000000 0.000000000 0.053193282 ------------------------------------------------------------------- Cartesian Forces: Max 0.053193282 RMS 0.025075553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053193282 RMS 0.037613330 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.48D-02 DEPred=-4.85D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.64779 R2 -0.02414 0.64779 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03015 0.03015 0.62365 0.67193 RFO step: Lambda= 0.00000000D+00 EMin= 3.01458860D-02 Quartic linear search produced a step of 0.24780. Iteration 1 RMS(Cart)= 0.03717056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.23D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24451 -0.05319 -0.05257 0.00000 -0.05257 2.19194 R2 2.24451 -0.05319 -0.05257 0.00000 -0.05257 2.19194 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.053193 0.000450 NO RMS Force 0.037613 0.000300 NO Maximum Displacement 0.052567 0.001800 NO RMS Displacement 0.037171 0.001200 NO Predicted change in Energy=-3.869105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.159927 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.159927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.159927 0.000000 3 O 2.319854 1.159927 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 1.159927 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.159927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7420459 11.7420459 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 30 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 14 symmetry adapted basis functions of B2G symmetry. There are 14 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 138 basis functions, 216 primitive gaussians, 165 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3956303975 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 30 8 14 14 7 27 19 19 NBsUse= 138 1.00D-06 NBFU= 30 8 14 14 7 27 19 19 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTU) (DLTU) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PHIG) (PHIG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Requested convergence on RMS density matrix=1.00D-08 within 200 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=96226321. SCF Done: E(RB3LYP) = -188.663384235 A.U. after 7 cycles Convg = 0.6083D-08 -V/T = 2.0056 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 0.001178591 2 6 0.000000000 0.000000000 0.000000000 3 8 0.000000000 0.000000000 -0.001178591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178591 RMS 0.000555593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001178591 RMS 0.000833390 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.83D-03 DEPred=-3.87D-03 R= 7.31D-01 SS= 1.41D+00 RLast= 7.43D-02 DXNew= 8.4853D-01 2.2302D-01 Trust test= 7.31D-01 RLast= 7.43D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.85313 R2 0.18120 0.85313 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03015 0.03015 0.67193 1.03433 RFO step: Lambda= 0.00000000D+00 EMin= 3.01458860D-02 Quartic linear search produced a step of -0.01974. Iteration 1 RMS(Cart)= 0.00073369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.17D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19194 0.00118 0.00104 0.00000 0.00104 2.19298 R2 2.19194 0.00118 0.00104 0.00000 0.00104 2.19298 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-1.332235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.160476 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.160476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.160476 0.000000 3 O 2.320953 1.160476 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 1.160476 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.160476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7309372 11.7309372 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 30 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 14 symmetry adapted basis functions of B2G symmetry. There are 14 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 138 basis functions, 216 primitive gaussians, 165 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3680009090 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 30 8 14 14 7 27 19 19 NBsUse= 138 1.00D-06 NBFU= 30 8 14 14 7 27 19 19 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PHIU) (PHIU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PHIG) (PHIG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) Requested convergence on RMS density matrix=1.00D-08 within 200 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=96226321. SCF Done: E(RB3LYP) = -188.663385456 A.U. after 5 cycles Convg = 0.6934D-08 -V/T = 2.0057 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 -0.000000905 2 6 0.000000000 0.000000000 0.000000000 3 8 0.000000000 0.000000000 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000905 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000905 RMS 0.000000640 Search for a local minimum. Step number 4 out of a maximum of 20 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 4 DE= -1.22D-06 DEPred=-1.33D-06 R= 9.17D-01 SS= 1.41D+00 RLast= 1.47D-03 DXNew= 8.4853D-01 4.4021D-03 Trust test= 9.17D-01 RLast= 1.47D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.90435 R2 0.23241 0.90435 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 1 1 1 0 Eigenvalues --- 0.03015 0.03015 0.67193 1.13676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99923 0.00077 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.38D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 R2 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-7.208218D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1605 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1605 -DE/DX = 0.0 ! ! A1 L(1,2,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-2,-2) 180.0 -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 1.160476 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.160476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.160476 0.000000 3 O 2.320953 1.160476 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 1.160476 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.160476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7309372 11.7309372 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PHIU) (PHIU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PHIG) (PHIG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.21926 -19.21922 -10.37060 -1.17308 -1.13353 Alpha occ. eigenvalues -- -0.57424 -0.53199 -0.52822 -0.52822 -0.38452 Alpha occ. eigenvalues -- -0.38452 Alpha virt. eigenvalues -- -0.02061 0.01974 0.01974 0.03993 0.04068 Alpha virt. eigenvalues -- 0.04068 0.09868 0.11515 0.11515 0.12619 Alpha virt. eigenvalues -- 0.17579 0.18109 0.18109 0.19084 0.19087 Alpha virt. eigenvalues -- 0.21812 0.28748 0.34880 0.34880 0.38653 Alpha virt. eigenvalues -- 0.38653 0.40469 0.48439 0.51251 0.51251 Alpha virt. eigenvalues -- 0.58049 0.64189 0.64195 0.64440 0.64440 Alpha virt. eigenvalues -- 0.71154 0.71154 0.71929 0.77267 0.89190 Alpha virt. eigenvalues -- 0.89190 0.89780 0.90919 0.90920 0.94247 Alpha virt. eigenvalues -- 0.94247 0.99918 1.02141 1.02141 1.17301 Alpha virt. eigenvalues -- 1.17312 1.18116 1.28370 1.28370 1.30212 Alpha virt. eigenvalues -- 1.41192 1.41192 1.56996 1.78981 1.78981 Alpha virt. eigenvalues -- 1.92196 1.92198 1.97266 1.97269 2.03809 Alpha virt. eigenvalues -- 2.03809 2.03951 2.03951 2.09953 2.12927 Alpha virt. eigenvalues -- 2.20733 2.22989 2.22989 2.28981 2.37004 Alpha virt. eigenvalues -- 2.37006 2.52463 2.52484 2.63061 2.63061 Alpha virt. eigenvalues -- 2.63801 2.63801 2.65065 2.77034 2.77034 Alpha virt. eigenvalues -- 3.03637 3.03638 3.08209 3.08209 3.43411 Alpha virt. eigenvalues -- 3.54019 3.55026 3.55026 3.68448 3.68448 Alpha virt. eigenvalues -- 3.73080 3.73080 4.12187 4.49086 4.49086 Alpha virt. eigenvalues -- 4.81433 5.05822 5.29621 5.29621 5.30873 Alpha virt. eigenvalues -- 5.97986 5.97986 6.09493 6.09493 6.22218 Alpha virt. eigenvalues -- 6.22218 6.42740 6.42741 6.53657 6.53657 Alpha virt. eigenvalues -- 6.66590 6.66590 6.69158 6.70561 6.70565 Alpha virt. eigenvalues -- 6.78493 6.78493 6.88844 6.99876 7.21164 Alpha virt. eigenvalues -- 7.21164 7.51003 7.64208 7.64208 13.32763 Alpha virt. eigenvalues -- 15.45635 20.50624 Condensed to atoms (all electrons): 1 2 3 1 O 7.763814 0.559331 -0.133579 2 C 0.559331 4.502208 0.559331 3 O -0.133579 0.559331 7.763814 Mulliken atomic charges: 1 1 O -0.189565 2 C 0.379131 3 O -0.189565 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.189565 2 C 0.379131 3 O -0.189565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 113.4813 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= -14.8779 YY= -14.8779 ZZ= -19.3844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5022 YY= 1.5022 ZZ= -3.0043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 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= -12.1883 YYYY= -12.1883 ZZZZ= -104.1997 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0628 XXZZ= -19.1299 YYZZ= -19.1299 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.836800090903D+01 E-N=-5.604639520353D+02 KE= 1.876015600783D+02 Symmetry AG KE= 1.010931344225D+02 Symmetry B1G KE= 2.084841005523D-32 Symmetry B2G KE= 4.935389470463D+00 Symmetry B3G KE= 4.935389470463D+00 Symmetry AU KE= 1.170206692504D-31 Symmetry B1U KE= 6.927418631294D+01 Symmetry B2U KE= 3.681730200937D+00 Symmetry B3U KE= 3.681730200937D+00 1\1\GINC-CND34\FOpt\RB3LYP\Aug-CC-pVTZ\C1O2\POBMABEJ\18-Jan-2012\0\\#b 3lyp/aug-cc-pVTZ opt SCF(maxCyc=200,conver=8) 5D 7F gfinput\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G*\\0,1\O,0.,0.,1.1604763166\C,0 .,0.,0.\O,0.,0.,-1.1604763166\\Version=IA64L-G09RevB.01\State=1-SGG\HF =-188.6633855\RMSD=6.934e-09\RMSF=4.267e-07\Dipole=0.,0.,0.\Quadrupole =1.116821,1.116821,-2.2336421,0.,0.,0.\PG=D*H [O(C1),C*(O1.O1)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 11:40:08 2012. Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25507.arina/Gau-9083.inp -scrdir=/scratch/pobmabej/GAUSS_25507.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 9521. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA64L-G09RevB.01 12-Aug-2010 18-Jan-2012 ****************************************** %Chk=co ---------------------------------------------------------------------- #b3lyp/aug-cc-pVTZ freq=raman guess=read geom=checkpoint SCF(maxCyc=20 0,conver=8) 5D 7F gfinput ---------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,14=-4,16=1,24=10,25=1,30=1,71=2,74=-5,116=-2/1,2,3; 4/5=1/1; 5/5=2,6=8,7=200,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------------- Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G* ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: co.chk Charge = 0 Multiplicity = 1 O,0,0.,0.,1.1604763166 C,0,0.,0.,0. O,0,0.,0.,-1.1604763166 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1605 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1605 calculate D2E/DX2 analytically ! ! A1 L(1,2,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.160476 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.160476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.160476 0.000000 3 O 2.320953 1.160476 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 1.160476 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.160476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7309372 11.7309372 Standard basis: Aug-CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7376000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5974000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5000000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7376000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5974000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5000000000D+00 0.1000000000D+01 **** There are 30 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 14 symmetry adapted basis functions of B2G symmetry. There are 14 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 27 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 138 basis functions, 216 primitive gaussians, 165 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3680009090 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 30 8 14 14 7 27 19 19 NBsUse= 138 1.00D-06 NBFU= 30 8 14 14 7 27 19 19 Initial guess read from the checkpoint file: co.chk 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PHIU) (PHIU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PHIG) (PHIG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -188.663385456 A.U. after 1 cycles Convg = 0.7229D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 138 NOA= 11 NOB= 11 NVA= 127 NVB= 127 **** Warning!!: The largest alpha MO coefficient is 0.20711216D+02 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 4.66D-14 3.33D-08 XBig12= 2.63D+01 3.26D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.66D-14 3.33D-08 XBig12= 2.12D+01 1.39D+00. 3 vectors produced by pass 2 Test12= 4.66D-14 3.33D-08 XBig12= 5.63D-01 2.21D-01. 3 vectors produced by pass 3 Test12= 4.66D-14 3.33D-08 XBig12= 1.13D-02 2.53D-02. 3 vectors produced by pass 4 Test12= 4.66D-14 3.33D-08 XBig12= 1.34D-04 2.94D-03. 3 vectors produced by pass 5 Test12= 4.66D-14 3.33D-08 XBig12= 3.53D-07 1.88D-04. 3 vectors produced by pass 6 Test12= 4.66D-14 3.33D-08 XBig12= 1.69D-09 1.52D-05. 1 vectors produced by pass 7 Test12= 4.66D-14 3.33D-08 XBig12= 1.61D-11 1.74D-06. 1 vectors produced by pass 8 Test12= 4.66D-14 3.33D-08 XBig12= 5.94D-14 7.63D-08. Inverted reduced A of dimension 23 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=3. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 6 vectors produced by pass 0 Test12= 1.55D-14 1.11D-08 XBig12= 3.73D-01 1.87D-01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.55D-14 1.11D-08 XBig12= 2.00D-01 2.83D-01. 6 vectors produced by pass 2 Test12= 1.55D-14 1.11D-08 XBig12= 1.37D-02 3.60D-02. 6 vectors produced by pass 3 Test12= 1.55D-14 1.11D-08 XBig12= 2.23D-04 5.12D-03. 6 vectors produced by pass 4 Test12= 1.55D-14 1.11D-08 XBig12= 4.25D-06 5.76D-04. 6 vectors produced by pass 5 Test12= 1.55D-14 1.11D-08 XBig12= 4.68D-08 5.39D-05. 6 vectors produced by pass 6 Test12= 1.55D-14 1.11D-08 XBig12= 3.11D-10 4.15D-06. 2 vectors produced by pass 7 Test12= 1.55D-14 1.11D-08 XBig12= 8.81D-13 2.43D-07. 1 vectors produced by pass 8 Test12= 1.55D-14 1.11D-08 XBig12= 2.85D-15 1.39D-08. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 17.18 Bohr**3. 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PHIU) (PHIU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PHIG) (PHIG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.21926 -19.21922 -10.37060 -1.17308 -1.13353 Alpha occ. eigenvalues -- -0.57424 -0.53199 -0.52822 -0.52822 -0.38452 Alpha occ. eigenvalues -- -0.38452 Alpha virt. eigenvalues -- -0.02061 0.01974 0.01974 0.03993 0.04068 Alpha virt. eigenvalues -- 0.04068 0.09868 0.11515 0.11515 0.12619 Alpha virt. eigenvalues -- 0.17579 0.18109 0.18109 0.19084 0.19087 Alpha virt. eigenvalues -- 0.21812 0.28748 0.34880 0.34880 0.38653 Alpha virt. eigenvalues -- 0.38653 0.40469 0.48439 0.51251 0.51251 Alpha virt. eigenvalues -- 0.58049 0.64189 0.64195 0.64440 0.64440 Alpha virt. eigenvalues -- 0.71154 0.71154 0.71929 0.77267 0.89190 Alpha virt. eigenvalues -- 0.89190 0.89780 0.90919 0.90920 0.94247 Alpha virt. eigenvalues -- 0.94247 0.99918 1.02141 1.02141 1.17301 Alpha virt. eigenvalues -- 1.17312 1.18116 1.28370 1.28370 1.30212 Alpha virt. eigenvalues -- 1.41192 1.41192 1.56996 1.78981 1.78981 Alpha virt. eigenvalues -- 1.92196 1.92198 1.97266 1.97269 2.03809 Alpha virt. eigenvalues -- 2.03809 2.03951 2.03951 2.09953 2.12927 Alpha virt. eigenvalues -- 2.20733 2.22989 2.22989 2.28981 2.37004 Alpha virt. eigenvalues -- 2.37006 2.52463 2.52484 2.63061 2.63061 Alpha virt. eigenvalues -- 2.63801 2.63801 2.65065 2.77034 2.77034 Alpha virt. eigenvalues -- 3.03637 3.03638 3.08209 3.08209 3.43411 Alpha virt. eigenvalues -- 3.54019 3.55026 3.55026 3.68448 3.68449 Alpha virt. eigenvalues -- 3.73080 3.73080 4.12187 4.49086 4.49086 Alpha virt. eigenvalues -- 4.81433 5.05822 5.29621 5.29621 5.30873 Alpha virt. eigenvalues -- 5.97986 5.97986 6.09493 6.09493 6.22218 Alpha virt. eigenvalues -- 6.22218 6.42740 6.42741 6.53657 6.53657 Alpha virt. eigenvalues -- 6.66590 6.66590 6.69158 6.70561 6.70565 Alpha virt. eigenvalues -- 6.78493 6.78493 6.88844 6.99876 7.21164 Alpha virt. eigenvalues -- 7.21164 7.51003 7.64208 7.64208 13.32763 Alpha virt. eigenvalues -- 15.45635 20.50624 Condensed to atoms (all electrons): 1 2 3 1 O 7.763816 0.559330 -0.133579 2 C 0.559330 4.502204 0.559330 3 O -0.133579 0.559330 7.763816 Mulliken atomic charges: 1 1 O -0.189568 2 C 0.379135 3 O -0.189568 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.189568 2 C 0.379135 3 O -0.189568 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.583498 2 C 1.166996 3 O -0.583498 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.583498 2 C 1.166996 3 O -0.583498 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 113.4813 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= -14.8779 YY= -14.8779 ZZ= -19.3844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5022 YY= 1.5022 ZZ= -3.0043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 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= -12.1883 YYYY= -12.1883 ZZZZ= -104.1997 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0628 XXZZ= -19.1299 YYZZ= -19.1299 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.836800090903D+01 E-N=-5.604639722238D+02 KE= 1.876015722226D+02 Symmetry AG KE= 1.010931360070D+02 Symmetry B1G KE= 2.084839811083D-32 Symmetry B2G KE= 4.935391258208D+00 Symmetry B3G KE= 4.935391258208D+00 Symmetry AU KE= 1.170206426358D-31 Symmetry B1U KE= 6.927418890647D+01 Symmetry B2U KE= 3.681732396325D+00 Symmetry B3U KE= 3.681732396325D+00 Exact polarizability: 12.750 0.000 12.750 0.000 0.000 26.025 Approx polarizability: 16.507 0.000 16.507 0.000 0.000 47.310 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0010 0.0007 5.1895 5.1895 673.8107 Low frequencies --- 673.8107 1369.1271 2400.3175 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PIU PIU SGG Frequencies -- 673.8107 673.8107 1369.1271 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.4447 3.4447 17.6652 IR Inten -- 30.2907 30.2907 0.0000 Raman Activ -- 0.0000 0.0000 21.1011 Depolar (P) -- 0.0000 0.0000 0.1069 Depolar (U) -- 0.0000 0.0000 0.1931 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.13 0.00 -0.13 0.30 0.00 0.00 0.00 0.71 2 6 -0.81 -0.36 0.00 0.36 -0.81 0.00 0.00 0.00 0.00 3 8 0.30 0.13 0.00 -0.13 0.30 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2400.3175 Red. masses -- 12.8774 Frc consts -- 43.7134 IR Inten -- 675.8106 Raman Activ -- 0.0000 Depolar (P) -- 0.0000 Depolar (U) -- 0.0000 Atom AN X Y Z 1 8 0.00 0.00 -0.33 2 6 0.00 0.00 0.88 3 8 0.00 0.00 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 43.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 153.84459 153.84459 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.56300 Rotational constant (GHZ): 11.730937 Zero-point vibrational energy 30606.9 (Joules/Mol) 7.31521 (Kcal/Mol) Vibrational temperatures: 969.46 969.46 1969.87 3453.52 (Kelvin) Zero-point correction= 0.011658 (Hartree/Particle) Thermal correction to Energy= 0.014274 Thermal correction to Enthalpy= 0.015218 Thermal correction to Gibbs Free Energy= -0.009034 Sum of electronic and zero-point Energies= -188.651728 Sum of electronic and thermal Energies= -188.649112 Sum of electronic and thermal Enthalpies= -188.648167 Sum of electronic and thermal Free Energies= -188.672419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.957 6.848 51.042 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 13.074 Vibrational 7.476 1.880 0.698 Q Log10(Q) Ln(Q) Total Bot 0.142951D+05 4.155186 9.567670 Total V=0 0.329055D+10 9.517268 21.914320 Vib (Bot) 0.470763D-05 -5.327197 -12.266325 Vib (V=0) 0.108364D+01 0.034885 0.080325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059484 16.255062 Rotational 0.264789D+03 2.422900 5.578933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000001254 2 6 0.000000000 0.000000000 0.000000000 3 8 0.000000000 0.000000000 0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001254 RMS 0.000000886 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 1.04300 R2 0.09165 1.04300 A1 0.00000 0.00000 0.18027 A2 0.00000 0.00000 0.00000 0.18027 ITU= 0 Eigenvalues --- 0.18027 0.18027 0.95135 1.13465 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.15D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 R2 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.385203D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1605 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1605 -DE/DX = 0.0 ! ! A1 L(1,2,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CND34\Freq\RB3LYP\Aug-CC-pVTZ\C1O2\POBMABEJ\18-Jan-2012\0\\#b 3lyp/aug-cc-pVTZ freq=raman guess=read geom=checkpoint SCF(maxCyc=200, conver=8) 5D 7F gfinput\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-31 1+G*\\0,1\O,0.,0.,1.1604763166\C,0.,0.,0.\O,0.,0.,-1.1604763166\\Versi on=IA64L-G09RevB.01\State=1-SGG\HF=-188.6633855\RMSD=7.229e-09\RMSF=5. 910e-07\ZeroPoint=0.0116575\Thermal=0.0142738\Dipole=0.,0.,0.\DipoleDe riv=-0.2603572,0.,0.,0.,-0.2603572,0.,0.,0.,-1.2297797,0.5207143,0.,0. ,0.,0.5207143,0.,0.,0.,2.4595593,-0.2603572,0.,0.,0.,-0.2603572,0.,0., 0.,-1.2297797\Polar=12.750307,0.,12.750307,0.,0.,26.0247936\PolarDeriv =0.,0.,0.,3.026284,0.,0.,0.,0.,0.,0.,3.026284,0.,3.3129813,0.,3.312981 3,0.,0.,11.634819,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,- 0.0000001,0.,0.,0.,-3.026284,0.,0.,0.,0.,0.,0.,-3.026284,0.,-3.3129814 ,0.,-3.3129814,0.,0.,-11.634819\HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0., 0.\PG=D*H [O(C1),C*(O1.O1)]\NImag=0\\0.03749234,0.,0.03749234,0.,0.,1. 04299800,-0.07496837,0.,0.,0.14993675,0.,-0.07496837,0.,0.,0.14993675, 0.,0.,-0.95134868,0.,0.,1.90269736,0.03747604,0.,0.,-0.07496837,0.,0., 0.03749234,0.,0.03747604,0.,0.,-0.07496837,0.,0.,0.03749234,0.,0.,-0.0 9164932,0.,0.,-0.95134868,0.,0.,1.04299800\\0.,0.,0.00000125,0.,0.,0., 0.,0.,-0.00000125\\\@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 4 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 11:44:38 2012.