Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2409299.cx1/Gau-20152.inp -scrdir=/tmp/pbs.2409299.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 20153. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 13-Mar-2009 ****************************************** %chk=/work/alasoro/13march/aurelie_opt+freq_ts4_dftuccpvdz_tschk1 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------ #p opt=(ts,readfc) guess=read freq geom=check ub3lyp/cc-pvdz ------------------------------------------------------------ 1/5=1,10=3,14=-1,18=20,26=3,29=2,38=1/1,3; 2/9=110,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1,7=2/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=2,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Mar 13 15:19:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ------------------------------------------------ stable and reopt wavefunction de ts4 de larticle ------------------------------------------------ No Z-matrix found on checkpoint file. Cartesian coordinates read from the checkpoint file: /work/alasoro/13march/aurelie_opt+freq_ts4_dftuccpvdz_tschk1.chk Charge = 0 Multiplicity = 1 H -0.070475440000 -0.629697440000 -0.955131470000 H -0.372967840000 -0.648086030000 0.822409700000 H -0.355122910000 1.952341760000 -0.889038700000 H -1.727291570000 1.365517070000 0.236893650000 H 1.886732690000 -1.230391050000 -0.123860310000 H 2.082795620000 0.545663530000 -0.588370870000 C 0.006695590000 0.014244460000 0.031856100000 C -0.726855110000 1.213356150000 -0.176171650000 C 1.405520670000 -0.281749940000 -0.361799460000 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 IAtWgt= 1 1 1 1 1 1 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 0 0 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 Leave Link 101 at Fri Mar 13 15:20:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No redundant coordinates on chk file, so ReadFC converted to ReadCartesianFC. Cartesian force constants read from checkpoint file: /work/alasoro/13march/aurelie_opt+freq_ts4_dftuccpvdz_tschk1.chk ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.181 D2E/DX2 = 0.1409 ! ! R2 R(1,9) 1.6284 D2E/DX2 = 0.0057 ! ! R3 R(2,7) 1.099 D2E/DX2 = 0.3407 ! ! R4 R(3,8) 1.092 D2E/DX2 = 0.3603 ! ! R5 R(4,8) 1.093 D2E/DX2 = 0.3594 ! ! R6 R(5,9) 1.09 D2E/DX2 = 0.3657 ! ! R7 R(6,9) 1.093 D2E/DX2 = 0.3571 ! ! R8 R(7,8) 1.421 D2E/DX2 = 0.3889 ! ! R9 R(7,9) 1.483 D2E/DX2 = 0.2383 ! ! A1 A(1,7,2) 104.4768 D2E/DX2 = 0.0145 ! ! A2 A(1,7,8) 107.7 D2E/DX2 = 0.0182 ! ! A3 A(1,7,9) 74.3934 D2E/DX2 = 0.0032 ! ! A4 A(2,7,8) 115.8192 D2E/DX2 = 0.0724 ! ! A5 A(2,7,9) 113.3603 D2E/DX2 = 0.0814 ! ! A6 A(8,7,9) 128.06 D2E/DX2 = 0.0947 ! ! A7 A(3,8,4) 117.651 D2E/DX2 = 0.068 ! ! A8 A(3,8,7) 119.3994 D2E/DX2 = 0.0782 ! ! A9 A(4,8,7) 122.3205 D2E/DX2 = 0.075 ! ! A10 A(5,9,6) 115.5009 D2E/DX2 = 0.0656 ! ! A11 A(5,9,7) 122.1531 D2E/DX2 = 0.0749 ! ! A12 A(6,9,7) 119.236 D2E/DX2 = 0.0782 ! ! D1 D(1,7,8,3) -68.5447 D2E/DX2 = 0.0056 ! ! D2 D(1,7,8,4) 102.1453 D2E/DX2 = 0.0052 ! ! D3 D(2,7,8,3) 174.9729 D2E/DX2 = 0.0098 ! ! D4 D(2,7,8,4) -14.3371 D2E/DX2 = 0.0078 ! ! D5 D(9,7,8,3) 15.21 D2E/DX2 = 0.0051 ! ! D6 D(9,7,8,4) -174.1 D2E/DX2 = 0.0056 ! ! D7 D(1,7,9,5) -81.5313 D2E/DX2 = 0.0112 ! ! D8 D(1,7,9,6) 119.3087 D2E/DX2 = 0.0094 ! ! D9 D(2,7,9,5) 17.7968 D2E/DX2 = 0.0055 ! ! D10 D(2,7,9,6) -141.3632 D2E/DX2 = 0.0053 ! ! D11 D(8,7,9,5) 177.97 D2E/DX2 = 0.0081 ! ! D12 D(8,7,9,6) 18.81 D2E/DX2 = 0.0078 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:20:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.070475 -0.629697 -0.955131 2 1 0 -0.372968 -0.648086 0.822410 3 1 0 -0.355123 1.952342 -0.889039 4 1 0 -1.727292 1.365517 0.236894 5 1 0 1.886733 -1.230391 -0.123860 6 1 0 2.082796 0.545664 -0.588371 7 6 0 0.006696 0.014244 0.031856 8 6 0 -0.726855 1.213356 -0.176172 9 6 0 1.405521 -0.281750 -0.361799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803190 0.000000 3 H 2.598522 3.113133 0.000000 4 H 2.854268 2.496321 1.869474 0.000000 5 H 2.209640 2.518085 3.967518 4.464309 0.000000 6 H 2.480436 3.073453 2.830652 3.983715 1.846234 7 C 1.181000 1.099000 2.176047 2.207870 2.260067 8 C 2.105816 2.141814 1.092000 1.093000 3.578474 9 C 1.628396 2.167850 2.892925 3.589768 1.090000 6 7 8 9 6 H 0.000000 7 C 2.230982 0.000000 8 C 2.917166 1.421000 0.000000 9 C 1.093000 1.483000 2.610905 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.329327 -0.477274 1.092378 2 1 0 0.019603 -1.459287 -0.379148 3 1 0 1.385011 1.272389 0.225172 4 1 0 2.242259 -0.348466 -0.139369 5 1 0 -2.221006 -0.360284 -0.043567 6 1 0 -1.394382 1.268739 -0.311069 7 6 0 0.038275 -0.417934 -0.028385 8 6 0 1.311093 0.213854 -0.032711 9 6 0 -1.299727 0.221444 -0.012970 --------------------------------------------------------------------- Rotational constants (GHZ): 47.4421519 8.9457925 7.8876779 Leave Link 202 at Fri Mar 13 15:20:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8848799501 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:20:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:20:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:20:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/13march/aurelie_opt+freq_ts4_dftuccpvdz_tschk1.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.5711 Leave Link 401 at Fri Mar 13 15:20:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.781157542502 DIIS: error= 2.14D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.781157542502 IErMin= 1 ErrMin= 2.14D-09 ErrMax= 2.14D-09 EMaxC= 1.00D-01 BMatC= 1.18D-15 BMatP= 1.18D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.52D-10 MaxDP=1.67D-08 OVMax= 4.64D-08 SCF Done: E(UB+HF-LYP) = -117.781157543 A.U. after 1 cycles Convg = 0.7517D-09 -V/T = 2.0084 S**2 = 0.5711 KE= 1.167945209216D+02 PE=-4.117416230628D+02 EE= 1.072810646486D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.5711, after 0.0160 Leave Link 502 at Fri Mar 13 15:20:15 2009, MaxMem= 157286400 cpu: 2.8 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21003 -10.18697 -10.18129 -0.80137 -0.66814 Alpha occ. eigenvalues -- -0.56032 -0.47060 -0.44375 -0.39244 -0.38405 Alpha occ. eigenvalues -- -0.34168 -0.18953 Alpha virt. eigenvalues -- -0.03465 0.06220 0.09481 0.10306 0.11231 Alpha virt. eigenvalues -- 0.14602 0.15562 0.24085 0.31985 0.38511 Alpha virt. eigenvalues -- 0.41708 0.42573 0.49252 0.50951 0.52585 Alpha virt. eigenvalues -- 0.55888 0.58996 0.62120 0.64499 0.65799 Alpha virt. eigenvalues -- 0.66359 0.70937 0.78319 0.85081 0.86796 Alpha virt. eigenvalues -- 0.92708 0.94494 0.99046 1.02322 1.19740 Alpha virt. eigenvalues -- 1.28595 1.34199 1.38577 1.44021 1.48028 Alpha virt. eigenvalues -- 1.49352 1.49855 1.54612 1.58725 1.63008 Alpha virt. eigenvalues -- 1.65881 1.69339 1.75942 1.79474 1.83091 Alpha virt. eigenvalues -- 1.86393 1.88536 1.99916 2.04712 2.11025 Alpha virt. eigenvalues -- 2.15408 2.19527 2.25238 2.28661 2.30083 Alpha virt. eigenvalues -- 2.43063 2.50365 2.60244 2.70801 2.94286 Beta occ. eigenvalues -- -10.21153 -10.19689 -10.17135 -0.80379 -0.66466 Beta occ. eigenvalues -- -0.56323 -0.47281 -0.44426 -0.39140 -0.38418 Beta occ. eigenvalues -- -0.34101 -0.18344 Beta virt. eigenvalues -- -0.04516 0.06355 0.09693 0.10331 0.11255 Beta virt. eigenvalues -- 0.14479 0.15572 0.23902 0.31940 0.38482 Beta virt. eigenvalues -- 0.41732 0.43241 0.49168 0.50962 0.52552 Beta virt. eigenvalues -- 0.56142 0.59462 0.61608 0.64251 0.65578 Beta virt. eigenvalues -- 0.66545 0.70986 0.78351 0.85452 0.86608 Beta virt. eigenvalues -- 0.91378 0.95164 0.98897 1.03171 1.19626 Beta virt. eigenvalues -- 1.28543 1.34373 1.38280 1.44255 1.47992 Beta virt. eigenvalues -- 1.49055 1.49778 1.55270 1.58779 1.62881 Beta virt. eigenvalues -- 1.66575 1.69466 1.75749 1.79418 1.83077 Beta virt. eigenvalues -- 1.85542 1.89449 1.99830 2.04720 2.11400 Beta virt. eigenvalues -- 2.15353 2.19754 2.25301 2.28681 2.30559 Beta virt. eigenvalues -- 2.43084 2.50048 2.60082 2.70870 2.94305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.662070 -0.009658 -0.000154 0.000605 -0.003291 0.008917 2 H -0.009658 0.704762 0.010018 -0.014350 -0.010425 0.007818 3 H -0.000154 0.010018 0.684868 -0.052284 -0.000113 0.005124 4 H 0.000605 -0.014350 -0.052284 0.668223 -0.000238 -0.000103 5 H -0.003291 -0.010425 -0.000113 -0.000238 0.647125 -0.046509 6 H 0.008917 0.007818 0.005124 -0.000103 -0.046509 0.657369 7 C 0.243301 0.374772 -0.018297 -0.004315 -0.006818 -0.020165 8 C -0.035239 -0.035478 0.377607 0.376407 0.005898 -0.012812 9 C 0.021073 -0.047459 -0.013819 0.006660 0.383185 0.375976 7 8 9 1 H 0.243301 -0.035239 0.021073 2 H 0.374772 -0.035478 -0.047459 3 H -0.018297 0.377607 -0.013819 4 H -0.004315 0.376407 0.006660 5 H -0.006818 0.005898 0.383185 6 H -0.020165 -0.012812 0.375976 7 C 4.555262 0.562750 0.374813 8 C 0.562750 4.877939 -0.067848 9 C 0.374813 -0.067848 5.071281 Mulliken atomic charges: 1 1 H 0.112376 2 H 0.020000 3 H 0.007049 4 H 0.019396 5 H 0.031185 6 H 0.024386 7 C -0.061303 8 C -0.049224 9 C -0.103864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.071072 8 C -0.022779 9 C -0.048293 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.159428 0.001146 0.000989 -0.000815 -0.000931 0.003744 2 H 0.001146 -0.019535 -0.000675 0.000837 0.000347 0.000580 3 H 0.000989 -0.000675 -0.038650 0.003099 0.000012 0.000358 4 H -0.000815 0.000837 0.003099 -0.036714 -0.000003 -0.000031 5 H -0.000931 0.000347 0.000012 -0.000003 0.032144 -0.002964 6 H 0.003744 0.000580 0.000358 -0.000031 -0.002964 0.033653 7 C -0.044783 0.006374 -0.000731 -0.002582 0.000764 -0.002138 8 C -0.050701 -0.002634 0.007062 0.007314 0.000350 0.000945 9 C 0.030232 0.004081 -0.000615 -0.000142 -0.003447 -0.007611 7 8 9 1 H -0.044783 -0.050701 0.030232 2 H 0.006374 -0.002634 0.004081 3 H -0.000731 0.007062 -0.000615 4 H -0.002582 0.007314 -0.000142 5 H 0.000764 0.000350 -0.003447 6 H -0.002138 0.000945 -0.007611 7 C -0.133494 -0.035235 0.114959 8 C -0.035235 0.821306 0.000869 9 C 0.114959 0.000869 -0.874186 Mulliken atomic spin densities: 1 1 H 0.098309 2 H -0.009479 3 H -0.029152 4 H -0.029036 5 H 0.026273 6 H 0.026536 7 C -0.096867 8 C 0.749277 9 C -0.735862 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 200.5968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2816 Y= -0.5740 Z= 0.3242 Tot= 0.7169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5111 YY= -19.2127 ZZ= -21.8079 XY= 0.1856 XZ= 0.2560 YZ= -0.0605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= 1.2978 ZZ= -1.2973 XY= 0.1856 XZ= 0.2560 YZ= -0.0605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1014 YYY= -0.2618 ZZZ= 0.8409 XYY= -0.0889 XXY= -1.8579 XXZ= -1.0673 XZZ= -0.3741 YZZ= -0.8568 YYZ= -0.6285 XYZ= 1.2445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.6394 YYYY= -52.9371 ZZZZ= -30.7908 XXXY= 0.2741 XXXZ= 1.5263 YYYX= 0.1272 YYYZ= 0.7080 ZZZX= 0.5371 ZZZY= -0.4083 XXYY= -40.7733 XXZZ= -42.4025 YYZZ= -14.8395 XXYZ= -0.1401 YYXZ= 1.0802 ZZXY= 0.2045 N-N= 6.988487995008D+01 E-N=-4.117416230941D+02 KE= 1.167945209216D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.03445 76.98366 27.46968 25.67898 2 H(1) -0.00455 -10.17849 -3.63194 -3.39518 3 H(1) -0.00914 -20.42327 -7.28753 -6.81247 4 H(1) -0.00930 -20.77659 -7.41360 -6.93032 5 H(1) 0.00825 18.44557 6.58184 6.15278 6 H(1) 0.00667 14.89923 5.31641 4.96985 7 C(13) -0.01643 -9.23490 -3.29524 -3.08043 8 C(13) 0.08928 50.18403 17.90691 16.73959 9 C(13) -0.10573 -59.42987 -21.20606 -19.82367 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009401 0.011073 -0.001673 2 Atom 0.005162 -0.006303 0.001141 3 Atom -0.056484 0.051354 0.005130 4 Atom 0.017996 -0.018146 0.000150 5 Atom -0.015219 0.015808 -0.000589 6 Atom 0.055711 -0.049744 -0.005967 7 Atom 0.059884 0.051078 -0.110962 8 Atom -0.398944 -0.331678 0.730622 9 Atom 0.410198 0.360989 -0.771187 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.034201 -0.010585 0.010042 2 Atom 0.013515 0.004128 -0.000315 3 Atom 0.000761 0.002132 0.012441 4 Atom -0.046343 -0.007729 -0.004378 5 Atom -0.047394 -0.002066 -0.006851 6 Atom 0.001704 -0.004454 0.012879 7 Atom 0.017291 0.022554 0.011253 8 Atom -0.008444 0.016950 -0.232983 9 Atom -0.022974 -0.060948 -0.144333 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0403 -21.503 -7.673 -7.173 0.7462 -0.5654 0.3514 1 H(1) Bbb 0.0037 1.964 0.701 0.655 -0.3113 0.1703 0.9349 Bcc 0.0366 19.539 6.972 6.518 0.5885 0.8070 0.0490 Baa -0.0156 -8.347 -2.978 -2.784 -0.5595 0.8146 0.1529 2 H(1) Bbb 0.0007 0.398 0.142 0.133 -0.1115 -0.2568 0.9600 Bcc 0.0149 7.949 2.836 2.652 0.8213 0.5201 0.2345 Baa -0.0566 -30.177 -10.768 -10.066 0.9994 -0.0031 -0.0339 3 H(1) Bbb 0.0021 1.096 0.391 0.366 0.0321 -0.2450 0.9690 Bcc 0.0545 29.081 10.377 9.700 0.0113 0.9695 0.2448 Baa -0.0511 -27.245 -9.722 -9.088 0.5624 0.8123 0.1543 4 H(1) Bbb 0.0011 0.579 0.207 0.193 -0.0216 -0.1721 0.9848 Bcc 0.0500 26.666 9.515 8.895 0.8266 -0.5572 -0.0793 Baa -0.0502 -26.800 -9.563 -8.940 0.8014 0.5870 0.1144 5 H(1) Bbb -0.0003 -0.162 -0.058 -0.054 -0.1425 0.0017 0.9898 Bcc 0.0505 26.962 9.621 8.994 -0.5809 0.8096 -0.0850 Baa -0.0533 -28.451 -10.152 -9.490 -0.0259 0.9640 -0.2646 6 H(1) Bbb -0.0027 -1.447 -0.516 -0.483 0.0656 0.2658 0.9618 Bcc 0.0560 29.898 10.668 9.973 0.9975 0.0075 -0.0701 Baa -0.1144 -15.348 -5.477 -5.120 -0.1228 -0.0546 0.9909 7 C(13) Bbb 0.0378 5.071 1.809 1.691 -0.5969 0.8018 -0.0298 Bcc 0.0766 10.278 3.667 3.428 0.7929 0.5952 0.1311 Baa -0.4004 -53.727 -19.171 -17.922 0.9720 0.2324 0.0333 8 C(13) Bbb -0.3794 -50.909 -18.165 -16.981 -0.2343 0.9507 0.2031 Bcc 0.7798 104.636 37.337 34.903 0.0155 -0.2053 0.9786 Baa -0.7926 -106.364 -37.953 -35.479 0.0526 0.1250 0.9908 9 C(13) Bbb 0.3734 50.101 17.877 16.712 0.3531 0.9257 -0.1355 Bcc 0.4193 56.262 20.076 18.767 0.9341 -0.3569 -0.0045 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 13 15:20:17 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:20:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:20:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Mar 13 15:20:27 2009, MaxMem= 157286400 cpu: 5.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.10787130D-01-2.25848443D-01 1.27538961D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006006921 0.000712008 -0.003864440 2 1 -0.001935202 -0.001018248 0.000287843 3 1 -0.000303112 0.002216417 0.000336391 4 1 0.002642935 -0.003057366 0.000342132 5 1 -0.007289594 -0.003044831 0.001313728 6 1 -0.001116731 0.000575529 -0.009694518 7 6 0.003437686 -0.017413940 0.000740645 8 6 0.001378647 0.006641966 -0.003082202 9 6 0.009192292 0.014388464 0.013620420 ------------------------------------------------------------------- Cartesian Forces: Max 0.017413940 RMS 0.006341582 Leave Link 716 at Fri Mar 13 15:20:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010543602 RMS 0.003795491 Search for a saddle point. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.07629 0.00391 0.00822 0.01043 0.01199 Eigenvalues --- 0.02715 0.04476 0.09719 0.09798 0.09996 Eigenvalues --- 0.10216 0.12660 0.15146 0.16531 0.29383 Eigenvalues --- 0.34214 0.35777 0.36030 0.36134 0.36644 Eigenvalues --- 0.415021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.29484 0.65327 0.00166 -0.00178 0.00273 R6 R7 R8 R9 A1 1 0.00656 0.00635 0.16695 0.02852 -0.06548 A2 A3 A4 A5 A6 1 -0.10872 0.39562 0.01910 0.03932 -0.13239 A7 A8 A9 A10 A11 1 0.00523 -0.01718 0.00929 -0.03100 0.00980 A12 D1 D2 D3 D4 1 0.00532 -0.17366 -0.19278 -0.02642 -0.04554 D5 D6 D7 D8 D9 1 0.22437 0.20525 0.07704 0.13470 0.15104 D10 D11 D12 1 0.20870 -0.09702 -0.03936 RFO step: Lambda0=2.122940547D-04 Lambda=-7.47673908D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.04133912 RMS(Int)= 0.00304168 Iteration 2 RMS(Cart)= 0.00261943 RMS(Int)= 0.00121531 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00121530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23177 0.00151 0.00000 0.00166 0.00167 2.23344 R2 3.07722 0.00359 0.00000 0.01975 0.01973 3.09695 R3 2.07681 0.00149 0.00000 0.00044 0.00044 2.07725 R4 2.06358 0.00118 0.00000 0.00049 0.00049 2.06407 R5 2.06547 -0.00272 0.00000 -0.00329 -0.00329 2.06218 R6 2.05980 -0.00028 0.00000 -0.00220 -0.00220 2.05760 R7 2.06547 0.00175 0.00000 -0.00231 -0.00231 2.06316 R8 2.68530 0.00333 0.00000 0.00412 0.00412 2.68942 R9 2.80246 -0.00560 0.00000 -0.00878 -0.00877 2.79369 A1 1.82347 0.00028 0.00000 0.00262 0.00258 1.82604 A2 1.87972 -0.00226 0.00000 -0.00806 -0.00806 1.87166 A3 1.29841 0.00351 0.00000 0.01289 0.01291 1.31132 A4 2.02143 0.00165 0.00000 -0.00374 -0.00375 2.01767 A5 1.97851 0.00439 0.00000 0.00517 0.00517 1.98368 A6 2.23507 -0.00664 0.00000 -0.00319 -0.00320 2.23187 A7 2.05340 0.00100 0.00000 0.00590 0.00590 2.05929 A8 2.08391 0.00430 0.00000 0.01629 0.01629 2.10020 A9 2.13489 -0.00523 0.00000 -0.02188 -0.02188 2.11302 A10 2.01587 0.00553 0.00000 0.04834 0.04428 2.06015 A11 2.13197 -0.01054 0.00000 -0.01788 -0.02188 2.11009 A12 2.08106 0.00651 0.00000 0.02136 0.01737 2.09843 D1 -1.19633 -0.00110 0.00000 -0.01814 -0.01815 -1.21448 D2 1.78277 -0.00046 0.00000 -0.01523 -0.01523 1.76754 D3 3.05385 -0.00086 0.00000 -0.01358 -0.01358 3.04028 D4 -0.25023 -0.00022 0.00000 -0.01067 -0.01066 -0.26089 D5 0.26546 0.00017 0.00000 -0.00831 -0.00831 0.25715 D6 -3.03862 0.00081 0.00000 -0.00540 -0.00540 -3.04401 D7 -1.42299 0.00082 0.00000 0.00783 0.00802 -1.41497 D8 2.08233 -0.00526 0.00000 -0.16968 -0.16991 1.91241 D9 0.31061 0.00157 0.00000 0.01469 0.01493 0.32554 D10 -2.46725 -0.00451 0.00000 -0.16282 -0.16301 -2.63026 D11 3.10616 0.00016 0.00000 0.00808 0.00829 3.11445 D12 0.32830 -0.00592 0.00000 -0.16943 -0.16965 0.15865 Item Value Threshold Converged? Maximum Force 0.010544 0.000450 NO RMS Force 0.003795 0.000300 NO Maximum Displacement 0.164902 0.001800 NO RMS Displacement 0.041380 0.001200 NO Predicted change in Energy=-3.101752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:20:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053368 -0.615760 -0.961564 2 1 0 -0.389097 -0.657351 0.812344 3 1 0 -0.341278 1.978868 -0.855169 4 1 0 -1.731402 1.335554 0.220156 5 1 0 1.872382 -1.230020 -0.084992 6 1 0 2.065545 0.533203 -0.675633 7 6 0 0.010627 0.012234 0.037624 8 6 0 -0.720456 1.215038 -0.172660 9 6 0 1.416077 -0.270568 -0.323319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.805878 0.000000 3 H 2.612720 3.119701 0.000000 4 H 2.831940 2.474700 1.871530 0.000000 5 H 2.203226 2.499490 3.973717 4.434247 0.000000 6 H 2.427275 3.107534 2.813357 3.982840 1.869525 7 C 1.181884 1.099234 2.188279 2.195258 2.241509 8 C 2.102189 2.141464 1.092260 1.091257 3.564940 9 C 1.638835 2.167484 2.903639 3.575139 1.088835 6 7 8 9 6 H 0.000000 7 C 2.236702 0.000000 8 C 2.911990 1.423179 0.000000 9 C 1.091780 1.478359 2.606625 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.327841 -0.451651 1.102039 2 1 0 0.023129 -1.469360 -0.347886 3 1 0 1.396547 1.281459 0.180559 4 1 0 2.227576 -0.369068 -0.115709 5 1 0 -2.206131 -0.379627 -0.047328 6 1 0 -1.389946 1.294724 -0.207073 7 6 0 0.034884 -0.419502 -0.022348 8 6 0 1.308922 0.214582 -0.036529 9 6 0 -1.297696 0.220507 -0.035224 --------------------------------------------------------------------- Rotational constants (GHZ): 47.1306254 8.9964743 7.9009824 Leave Link 202 at Fri Mar 13 15:20:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9323391313 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:20:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:20:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:20:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.5675 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.854210594979 Leave Link 401 at Fri Mar 13 15:20:39 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.782596990001 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.782596990001 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 3.03D-03 BMatP= 3.03D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 GapD= 0.152 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.98D-04 MaxDP=2.54D-02 OVMax= 3.05D-02 Cycle 2 Pass 0 IDiag 1: E= -117.784212766197 Delta-E= -0.001615776196 Rises=F Damp=F DIIS: error= 5.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.784212766197 IErMin= 2 ErrMin= 5.01D-04 ErrMax= 5.01D-04 EMaxC= 1.00D-01 BMatC= 7.49D-05 BMatP= 3.03D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03 Coeff-Com: -0.796D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.792D-01 0.108D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=2.80D-03 DE=-1.62D-03 OVMax= 5.93D-03 Cycle 3 Pass 0 IDiag 1: E= -117.784251117820 Delta-E= -0.000038351623 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.784251117820 IErMin= 3 ErrMin= 4.02D-04 ErrMax= 4.02D-04 EMaxC= 1.00D-01 BMatC= 6.54D-05 BMatP= 7.49D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: -0.505D-01 0.566D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.503D-01 0.564D+00 0.486D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.82D-03 DE=-3.84D-05 OVMax= 6.32D-03 Cycle 4 Pass 0 IDiag 1: E= -117.784269624165 Delta-E= -0.000018506345 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.784269624165 IErMin= 4 ErrMin= 2.15D-04 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 6.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.671D-02-0.815D-02 0.327D+00 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.175D+00 0.825D+00 Coeff: -0.669D-02-0.813D-02 0.327D+00 0.688D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=7.94D-04 DE=-1.85D-05 OVMax= 2.44D-03 Cycle 5 Pass 0 IDiag 1: E= -117.784275664555 Delta-E= -0.000006040391 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.784275664555 IErMin= 5 ErrMin= 7.36D-05 ErrMax= 7.36D-05 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-02-0.111D+00 0.975D-01 0.314D+00 0.693D+00 Coeff: 0.581D-02-0.111D+00 0.975D-01 0.314D+00 0.693D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=4.77D-04 DE=-6.04D-06 OVMax= 1.04D-03 Cycle 6 Pass 0 IDiag 1: E= -117.784276508533 Delta-E= -0.000000843977 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.784276508533 IErMin= 6 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.281D-01 0.792D-02-0.445D-02 0.167D+00 0.855D+00 Coeff: 0.201D-02-0.281D-01 0.792D-02-0.445D-02 0.167D+00 0.855D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=1.54D-04 DE=-8.44D-07 OVMax= 6.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.784278004216 Delta-E= -0.000001495683 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.784278004216 IErMin= 1 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=1.54D-04 DE=-1.50D-06 OVMax= 3.74D-04 Cycle 8 Pass 1 IDiag 1: E= -117.784278084733 Delta-E= -0.000000080517 Rises=F Damp=F DIIS: error= 8.19D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.784278084733 IErMin= 2 ErrMin= 8.19D-06 ErrMax= 8.19D-06 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00 0.721D+00 Coeff: 0.279D+00 0.721D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=6.48D-05 DE=-8.05D-08 OVMax= 2.31D-04 Cycle 9 Pass 1 IDiag 1: E= -117.784278110351 Delta-E= -0.000000025618 Rises=F Damp=F DIIS: error= 7.88D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.784278110351 IErMin= 3 ErrMin= 7.88D-06 ErrMax= 7.88D-06 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D+00 0.395D+00 0.814D+00 Coeff: -0.209D+00 0.395D+00 0.814D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=8.37D-05 DE=-2.56D-08 OVMax= 2.36D-04 Cycle 10 Pass 1 IDiag 1: E= -117.784278130412 Delta-E= -0.000000020061 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.784278130412 IErMin= 4 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D+00 0.510D-01 0.488D+00 0.686D+00 Coeff: -0.225D+00 0.510D-01 0.488D+00 0.686D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=6.59D-05 DE=-2.01D-08 OVMax= 1.81D-04 Cycle 11 Pass 1 IDiag 1: E= -117.784278138288 Delta-E= -0.000000007876 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.784278138288 IErMin= 5 ErrMin= 3.19D-06 ErrMax= 3.19D-06 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 5.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-02-0.177D+00-0.267D+00 0.470D+00 0.981D+00 Coeff: -0.739D-02-0.177D+00-0.267D+00 0.470D+00 0.981D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=4.28D-05 DE=-7.88D-09 OVMax= 1.39D-04 Cycle 12 Pass 1 IDiag 1: E= -117.784278141564 Delta-E= -0.000000003276 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.784278141564 IErMin= 6 ErrMin= 5.07D-07 ErrMax= 5.07D-07 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-01-0.875D-01-0.176D+00 0.180D+00 0.441D+00 0.629D+00 Coeff: 0.128D-01-0.875D-01-0.176D+00 0.180D+00 0.441D+00 0.629D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=6.56D-06 DE=-3.28D-09 OVMax= 1.82D-05 Cycle 13 Pass 1 IDiag 1: E= -117.784278141641 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.784278141641 IErMin= 7 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-02-0.244D-01-0.549D-01 0.517D-01 0.117D+00 0.233D+00 Coeff-Com: 0.672D+00 Coeff: 0.520D-02-0.244D-01-0.549D-01 0.517D-01 0.117D+00 0.233D+00 Coeff: 0.672D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=3.66D-07 DE=-7.71D-11 OVMax= 8.26D-07 Cycle 14 Pass 1 IDiag 1: E= -117.784278141642 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.784278141642 IErMin= 8 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 6.32D-13 BMatP= 4.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-03 0.504D-02 0.786D-02-0.783D-02-0.285D-01-0.133D-01 Coeff-Com: 0.251D+00 0.786D+00 Coeff: -0.320D-03 0.504D-02 0.786D-02-0.783D-02-0.285D-01-0.133D-01 Coeff: 0.251D+00 0.786D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=1.74D-07 DE=-1.79D-12 OVMax= 2.43D-07 SCF Done: E(UB+HF-LYP) = -117.784278142 A.U. after 14 cycles Convg = 0.8969D-08 -V/T = 2.0085 S**2 = 0.5453 KE= 1.167965815310D+02 PE=-4.118481721580D+02 EE= 1.073349733541D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.5453, after 0.0144 Leave Link 502 at Fri Mar 13 15:21:24 2009, MaxMem= 157286400 cpu: 21.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:21:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:21:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Mar 13 15:21:35 2009, MaxMem= 157286400 cpu: 5.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.53774596D-01-2.14043302D-01 1.79018107D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003832637 0.000846716 -0.002070411 2 1 -0.001095062 -0.000757078 -0.000161982 3 1 -0.000123696 0.001171143 0.000303798 4 1 0.001275650 -0.001571292 0.000096381 5 1 -0.003812046 -0.001728907 0.000505168 6 1 -0.000971997 -0.000727099 -0.006732449 7 6 0.001329531 -0.010181287 -0.000949715 8 6 0.000788085 0.003802273 -0.001072530 9 6 0.006442172 0.009145532 0.010081740 ------------------------------------------------------------------- Cartesian Forces: Max 0.010181287 RMS 0.004041415 Leave Link 716 at Fri Mar 13 15:21:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005544630 RMS 0.002159941 Search for a saddle point. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07619 0.00411 0.00751 0.01016 0.01198 Eigenvalues --- 0.02715 0.04472 0.09717 0.09802 0.09985 Eigenvalues --- 0.10214 0.12656 0.15128 0.16516 0.29388 Eigenvalues --- 0.34214 0.35773 0.36030 0.36134 0.36643 Eigenvalues --- 0.415001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.29477 0.65413 0.00161 -0.00181 0.00269 R6 R7 R8 R9 A1 1 0.00645 0.00615 0.16736 0.02986 -0.06753 A2 A3 A4 A5 A6 1 -0.10946 0.39906 0.01835 0.03884 -0.13314 A7 A8 A9 A10 A11 1 0.00549 -0.01661 0.00847 -0.02632 0.01209 A12 D1 D2 D3 D4 1 0.00780 -0.17614 -0.19533 -0.02706 -0.04625 D5 D6 D7 D8 D9 1 0.22461 0.20542 0.07669 0.12021 0.15348 D10 D11 D12 1 0.19700 -0.09679 -0.05327 RFO step: Lambda0=1.007379748D-04 Lambda=-4.44560455D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.03965388 RMS(Int)= 0.00308230 Iteration 2 RMS(Cart)= 0.00257641 RMS(Int)= 0.00138195 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00138194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23344 0.00031 0.00000 -0.00257 -0.00256 2.23088 R2 3.09695 0.00244 0.00000 0.01855 0.01853 3.11548 R3 2.07725 0.00075 0.00000 -0.00005 -0.00005 2.07720 R4 2.06407 0.00059 0.00000 0.00027 0.00027 2.06434 R5 2.06218 -0.00132 0.00000 -0.00165 -0.00165 2.06053 R6 2.05760 0.00004 0.00000 -0.00149 -0.00149 2.05611 R7 2.06316 0.00106 0.00000 -0.00180 -0.00180 2.06136 R8 2.68942 0.00198 0.00000 0.00245 0.00245 2.69187 R9 2.79369 -0.00240 0.00000 -0.00361 -0.00359 2.79010 A1 1.82604 0.00010 0.00000 -0.00138 -0.00139 1.82465 A2 1.87166 -0.00124 0.00000 -0.00359 -0.00362 1.86804 A3 1.31132 0.00206 0.00000 0.01150 0.01152 1.32283 A4 2.01767 0.00084 0.00000 -0.00284 -0.00285 2.01482 A5 1.98368 0.00228 0.00000 -0.00031 -0.00032 1.98337 A6 2.23187 -0.00348 0.00000 0.00130 0.00130 2.23316 A7 2.05929 0.00051 0.00000 0.00290 0.00290 2.06219 A8 2.10020 0.00220 0.00000 0.00908 0.00907 2.10928 A9 2.11302 -0.00267 0.00000 -0.01282 -0.01283 2.10019 A10 2.06015 0.00274 0.00000 0.02904 0.02446 2.08461 A11 2.11009 -0.00554 0.00000 -0.00638 -0.01096 2.09913 A12 2.09843 0.00347 0.00000 0.00560 0.00101 2.09944 D1 -1.21448 -0.00076 0.00000 -0.01505 -0.01505 -1.22953 D2 1.76754 -0.00043 0.00000 -0.02102 -0.02102 1.74652 D3 3.04028 -0.00052 0.00000 -0.00920 -0.00920 3.03108 D4 -0.26089 -0.00018 0.00000 -0.01517 -0.01517 -0.27606 D5 0.25715 0.00015 0.00000 -0.00262 -0.00261 0.25454 D6 -3.04401 0.00048 0.00000 -0.00859 -0.00859 -3.05260 D7 -1.41497 0.00060 0.00000 0.01239 0.01240 -1.40257 D8 1.91241 -0.00390 0.00000 -0.16981 -0.16981 1.74260 D9 0.32554 0.00109 0.00000 0.01551 0.01552 0.34106 D10 -2.63026 -0.00341 0.00000 -0.16669 -0.16669 -2.79695 D11 3.11445 0.00021 0.00000 0.00859 0.00859 3.12304 D12 0.15865 -0.00429 0.00000 -0.17361 -0.17362 -0.01497 Item Value Threshold Converged? Maximum Force 0.005545 0.000450 NO RMS Force 0.002160 0.000300 NO Maximum Displacement 0.153284 0.001800 NO RMS Displacement 0.039760 0.001200 NO Predicted change in Energy=-1.888660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:21:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034585 -0.599803 -0.964789 2 1 0 -0.401994 -0.666272 0.799940 3 1 0 -0.329359 2.001826 -0.821015 4 1 0 -1.739554 1.311969 0.199679 5 1 0 1.867553 -1.227412 -0.052921 6 1 0 2.041412 0.508915 -0.756748 7 6 0 0.014233 0.013316 0.042860 8 6 0 -0.716614 1.218046 -0.165983 9 6 0 1.427941 -0.259386 -0.284237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803795 0.000000 3 H 2.622220 3.122742 0.000000 4 H 2.813854 2.462279 1.872530 0.000000 5 H 2.200801 2.488594 3.980499 4.418539 0.000000 6 H 2.362690 3.126432 2.802404 3.981878 1.881603 7 C 1.180531 1.099206 2.195110 2.187890 2.232348 8 C 2.099483 2.140712 1.092402 1.090385 3.559630 9 C 1.648641 2.165563 2.913643 3.568804 1.088045 6 7 8 9 6 H 0.000000 7 C 2.234826 0.000000 8 C 2.908363 1.424474 0.000000 9 C 1.090825 1.476459 2.606895 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.327229 -0.425138 1.108410 2 1 0 0.024283 -1.476710 -0.314373 3 1 0 1.405803 1.286995 0.138236 4 1 0 2.219339 -0.384352 -0.087879 5 1 0 -2.199022 -0.390711 -0.048626 6 1 0 -1.386190 1.305414 -0.102412 7 6 0 0.032908 -0.418857 -0.015830 8 6 0 1.308883 0.213872 -0.041646 9 6 0 -1.297955 0.219068 -0.058083 --------------------------------------------------------------------- Rotational constants (GHZ): 47.1014782 9.0101112 7.9014036 Leave Link 202 at Fri Mar 13 15:21:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9527098934 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:21:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:21:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:21:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.5428 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.856805082483 Leave Link 401 at Fri Mar 13 15:21:45 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.784512161774 DIIS: error= 2.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.784512161774 IErMin= 1 ErrMin= 2.99D-03 ErrMax= 2.99D-03 EMaxC= 1.00D-01 BMatC= 3.01D-03 BMatP= 3.01D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 GapD= 0.152 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.85D-04 MaxDP=2.59D-02 OVMax= 3.00D-02 Cycle 2 Pass 0 IDiag 1: E= -117.786120309033 Delta-E= -0.001608147260 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.786120309033 IErMin= 2 ErrMin= 4.88D-04 ErrMax= 4.88D-04 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 3.01D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: -0.843D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.839D-01 0.108D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.90D-03 DE=-1.61D-03 OVMax= 6.16D-03 Cycle 3 Pass 0 IDiag 1: E= -117.786162564894 Delta-E= -0.000042255861 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.786162564894 IErMin= 3 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 6.48D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: -0.469D-01 0.506D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.468D-01 0.505D+00 0.542D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=1.64D-03 DE=-4.23D-05 OVMax= 5.11D-03 Cycle 4 Pass 0 IDiag 1: E= -117.786171085608 Delta-E= -0.000008520715 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.786171085608 IErMin= 4 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 3.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: -0.344D-02-0.411D-01 0.402D+00 0.643D+00 Coeff-En: 0.000D+00 0.000D+00 0.291D+00 0.709D+00 Coeff: -0.343D-02-0.410D-01 0.401D+00 0.643D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=7.24D-04 DE=-8.52D-06 OVMax= 1.92D-03 Cycle 5 Pass 0 IDiag 1: E= -117.786176802622 Delta-E= -0.000005717013 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.786176802622 IErMin= 5 ErrMin= 6.16D-05 ErrMax= 6.16D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-02-0.103D+00 0.113D+00 0.286D+00 0.698D+00 Coeff: 0.559D-02-0.103D+00 0.113D+00 0.286D+00 0.698D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.79D-04 DE=-5.72D-06 OVMax= 5.61D-04 Cycle 6 Pass 0 IDiag 1: E= -117.786177229162 Delta-E= -0.000000426540 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.786177229162 IErMin= 6 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.268D-01 0.110D-01 0.294D-01 0.199D+00 0.786D+00 Coeff: 0.179D-02-0.268D-01 0.110D-01 0.294D-01 0.199D+00 0.786D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=6.79D-05 DE=-4.27D-07 OVMax= 2.40D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.786183865612 Delta-E= -0.000006636450 Rises=F Damp=F DIIS: error= 8.91D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.786183865612 IErMin= 1 ErrMin= 8.91D-06 ErrMax= 8.91D-06 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 3.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=6.79D-05 DE=-6.64D-06 OVMax= 1.65D-04 Cycle 8 Pass 1 IDiag 1: E= -117.786183885470 Delta-E= -0.000000019858 Rises=F Damp=F DIIS: error= 5.94D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.786183885470 IErMin= 2 ErrMin= 5.94D-06 ErrMax= 5.94D-06 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 3.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D+00 0.706D+00 Coeff: 0.294D+00 0.706D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.54D-05 DE=-1.99D-08 OVMax= 1.02D-04 Cycle 9 Pass 1 IDiag 1: E= -117.786183891542 Delta-E= -0.000000006072 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.786183891542 IErMin= 3 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 4.58D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-01 0.349D+00 0.725D+00 Coeff: -0.740D-01 0.349D+00 0.725D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=3.46D-05 DE=-6.07D-09 OVMax= 8.77D-05 Cycle 10 Pass 1 IDiag 1: E= -117.786183895251 Delta-E= -0.000000003709 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.786183895251 IErMin= 4 ErrMin= 2.98D-06 ErrMax= 2.98D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 4.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-01 0.905D-01 0.343D+00 0.649D+00 Coeff: -0.824D-01 0.905D-01 0.343D+00 0.649D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.73D-07 MaxDP=2.60D-05 DE=-3.71D-09 OVMax= 6.87D-05 Cycle 11 Pass 1 IDiag 1: E= -117.786183896650 Delta-E= -0.000000001399 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.786183896650 IErMin= 5 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 9.91D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.259D+00-0.547D+00 0.623D+00 0.117D+01 Coeff: 0.119D-01-0.259D+00-0.547D+00 0.623D+00 0.117D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.91D-05 DE=-1.40D-09 OVMax= 9.18D-05 Cycle 12 Pass 1 IDiag 1: E= -117.786183898098 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.786183898098 IErMin= 6 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 9.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.119D+00-0.277D+00 0.223D+00 0.464D+00 0.696D+00 Coeff: 0.136D-01-0.119D+00-0.277D+00 0.223D+00 0.464D+00 0.696D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=4.92D-06 DE=-1.45D-09 OVMax= 1.39D-05 Cycle 13 Pass 1 IDiag 1: E= -117.786183898136 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.786183898136 IErMin= 7 ErrMin= 5.89D-08 ErrMax= 5.89D-08 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-03-0.156D-02-0.795D-02 0.334D-02-0.165D-01 0.114D+00 Coeff-Com: 0.907D+00 Coeff: 0.893D-03-0.156D-02-0.795D-02 0.334D-02-0.165D-01 0.114D+00 Coeff: 0.907D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=6.23D-07 DE=-3.81D-11 OVMax= 1.67D-06 Cycle 14 Pass 1 IDiag 1: E= -117.786183898137 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.786183898137 IErMin= 8 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.138D-01 0.295D-01-0.229D-01-0.638D-01-0.372D-01 Coeff-Com: 0.376D+00 0.705D+00 Coeff: -0.107D-02 0.138D-01 0.295D-01-0.229D-01-0.638D-01-0.372D-01 Coeff: 0.376D+00 0.705D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=1.14D-07 DE=-9.66D-13 OVMax= 2.29D-07 SCF Done: E(UB+HF-LYP) = -117.786183898 A.U. after 14 cycles Convg = 0.6653D-08 -V/T = 2.0084 S**2 = 0.5333 KE= 1.168007408140D+02 PE=-4.118959035601D+02 EE= 1.073562689546D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.5333, after 0.0136 Leave Link 502 at Fri Mar 13 15:22:08 2009, MaxMem= 157286400 cpu: 21.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:22:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:22:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Mar 13 15:22:17 2009, MaxMem= 157286400 cpu: 5.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.81143966D-01-2.04723491D-01 2.34120208D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002954944 0.000800449 -0.000817149 2 1 -0.000663194 -0.000455011 -0.000165771 3 1 -0.000056074 0.000572900 0.000160877 4 1 0.000558925 -0.000741055 0.000007703 5 1 -0.001750837 -0.001245719 0.000018732 6 1 -0.000173432 -0.001171358 -0.004414192 7 6 0.000131529 -0.006970683 -0.001740527 8 6 0.000367545 0.002533752 -0.000184140 9 6 0.004540481 0.006676724 0.007134466 ------------------------------------------------------------------- Cartesian Forces: Max 0.007134466 RMS 0.002800525 Leave Link 716 at Fri Mar 13 15:22:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003042551 RMS 0.001329895 Search for a saddle point. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.07602 0.00439 0.00670 0.01003 0.01197 Eigenvalues --- 0.02714 0.04465 0.09715 0.09810 0.09973 Eigenvalues --- 0.10216 0.12651 0.15105 0.16491 0.29400 Eigenvalues --- 0.34213 0.35769 0.36029 0.36134 0.36642 Eigenvalues --- 0.414991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.29535 0.65683 0.00151 -0.00183 0.00264 R6 R7 R8 R9 A1 1 0.00624 0.00580 0.16783 0.03109 -0.06901 A2 A3 A4 A5 A6 1 -0.11078 0.40326 0.01730 0.03784 -0.13320 A7 A8 A9 A10 A11 1 0.00576 -0.01584 0.00714 -0.02183 0.01354 A12 D1 D2 D3 D4 1 0.00825 -0.17966 -0.20005 -0.02851 -0.04890 D5 D6 D7 D8 D9 1 0.22509 0.20471 0.07861 0.09118 0.15677 D10 D11 D12 1 0.16933 -0.09583 -0.08327 RFO step: Lambda0=1.061092756D-04 Lambda=-2.48394399D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.03867830 RMS(Int)= 0.00323395 Iteration 2 RMS(Cart)= 0.00259033 RMS(Int)= 0.00162566 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00162565 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23088 -0.00064 0.00000 -0.00162 -0.00162 2.22926 R2 3.11548 0.00211 0.00000 0.00380 0.00380 3.11928 R3 2.07720 0.00042 0.00000 -0.00038 -0.00038 2.07682 R4 2.06434 0.00029 0.00000 0.00020 0.00020 2.06454 R5 2.06053 -0.00059 0.00000 -0.00080 -0.00080 2.05973 R6 2.05611 0.00040 0.00000 0.00007 0.00007 2.05618 R7 2.06136 0.00099 0.00000 -0.00025 -0.00025 2.06111 R8 2.69187 0.00156 0.00000 0.00012 0.00012 2.69198 R9 2.79010 -0.00040 0.00000 0.00084 0.00084 2.79094 A1 1.82465 0.00000 0.00000 0.00100 0.00100 1.82564 A2 1.86804 -0.00073 0.00000 -0.00123 -0.00123 1.86681 A3 1.32283 0.00140 0.00000 0.00206 0.00207 1.32490 A4 2.01482 0.00048 0.00000 -0.00116 -0.00116 2.01366 A5 1.98337 0.00139 0.00000 -0.00124 -0.00124 1.98212 A6 2.23316 -0.00213 0.00000 0.00193 0.00193 2.23510 A7 2.06219 0.00023 0.00000 0.00130 0.00129 2.06348 A8 2.10928 0.00104 0.00000 0.00480 0.00479 2.11407 A9 2.10019 -0.00125 0.00000 -0.00730 -0.00731 2.09288 A10 2.08461 0.00090 0.00000 0.01088 0.00544 2.09005 A11 2.09913 -0.00304 0.00000 -0.00798 -0.01333 2.08580 A12 2.09944 0.00216 0.00000 -0.00231 -0.00765 2.09179 D1 -1.22953 -0.00051 0.00000 -0.00018 -0.00018 -1.22970 D2 1.74652 -0.00037 0.00000 -0.00860 -0.00860 1.73792 D3 3.03108 -0.00029 0.00000 0.00008 0.00008 3.03115 D4 -0.27606 -0.00016 0.00000 -0.00834 -0.00834 -0.28441 D5 0.25454 0.00023 0.00000 0.00202 0.00202 0.25656 D6 -3.05260 0.00037 0.00000 -0.00640 -0.00640 -3.05900 D7 -1.40257 0.00054 0.00000 0.02094 0.02065 -1.38193 D8 1.74260 -0.00261 0.00000 -0.17215 -0.17186 1.57075 D9 0.34106 0.00085 0.00000 0.02309 0.02280 0.36385 D10 -2.79695 -0.00229 0.00000 -0.17000 -0.16971 -2.96666 D11 3.12304 0.00018 0.00000 0.02118 0.02088 -3.13927 D12 -0.01497 -0.00296 0.00000 -0.17192 -0.17162 -0.18659 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.141065 0.001800 NO RMS Displacement 0.038950 0.001200 NO Predicted change in Energy=-1.115205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:22:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004770 -0.579515 -0.967024 2 1 0 -0.413214 -0.675018 0.787164 3 1 0 -0.322187 2.019509 -0.791033 4 1 0 -1.749272 1.293104 0.180469 5 1 0 1.861201 -1.224629 -0.029517 6 1 0 2.014630 0.473842 -0.831396 7 6 0 0.017468 0.017326 0.050285 8 6 0 -0.715688 1.220838 -0.157905 9 6 0 1.440865 -0.244258 -0.244257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803642 0.000000 3 H 2.624243 3.124015 0.000000 4 H 2.804768 2.454921 1.872979 0.000000 5 H 2.185622 2.478307 3.983908 4.406653 0.000000 6 H 2.281651 3.135927 2.802040 3.982714 1.884503 7 C 1.179674 1.099007 2.198163 2.183100 2.224449 8 C 2.097939 2.139840 1.092506 1.089961 3.554877 9 C 1.650651 2.164946 2.920952 3.566629 1.088082 6 7 8 9 6 H 0.000000 7 C 2.230342 0.000000 8 C 2.909678 1.424536 0.000000 9 C 1.090691 1.476902 2.608579 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.333739 -0.387813 1.111334 2 1 0 0.025346 -1.483986 -0.275239 3 1 0 1.412355 1.289979 0.099988 4 1 0 2.214846 -0.394820 -0.059730 5 1 0 -2.191755 -0.401898 -0.039545 6 1 0 -1.387810 1.302097 -0.001801 7 6 0 0.032438 -0.417571 -0.009674 8 6 0 1.309669 0.212215 -0.046476 9 6 0 -1.298648 0.218095 -0.083018 --------------------------------------------------------------------- Rotational constants (GHZ): 47.1958273 9.0071217 7.9008098 Leave Link 202 at Fri Mar 13 15:22:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9652715076 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:22:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:22:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:22:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.5310 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.857827745728 Leave Link 401 at Fri Mar 13 15:22:32 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.785589600064 DIIS: error= 3.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.785589600064 IErMin= 1 ErrMin= 3.27D-03 ErrMax= 3.27D-03 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 3.08D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 GapD= 0.152 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.71D-04 MaxDP=2.54D-02 OVMax= 2.96D-02 Cycle 2 Pass 0 IDiag 1: E= -117.787200833801 Delta-E= -0.001611233737 Rises=F Damp=F DIIS: error= 4.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787200833801 IErMin= 2 ErrMin= 4.90D-04 ErrMax= 4.90D-04 EMaxC= 1.00D-01 BMatC= 5.98D-05 BMatP= 3.08D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03 Coeff-Com: -0.844D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.840D-01 0.108D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.90D-03 DE=-1.61D-03 OVMax= 5.50D-03 Cycle 3 Pass 0 IDiag 1: E= -117.787247872517 Delta-E= -0.000047038716 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.787247872517 IErMin= 3 ErrMin= 2.31D-04 ErrMax= 2.31D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 5.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.306D-01 0.298D+00 0.733D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.306D-01 0.297D+00 0.734D+00 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.83D-05 MaxDP=1.66D-03 DE=-4.70D-05 OVMax= 3.79D-03 Cycle 4 Pass 0 IDiag 1: E= -117.787250139024 Delta-E= -0.000002266507 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.787250139024 IErMin= 4 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.194D-02-0.491D-01 0.506D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.363D+00 0.637D+00 Coeff: -0.193D-02-0.490D-01 0.505D+00 0.546D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=7.96D-04 DE=-2.27D-06 OVMax= 1.93D-03 Cycle 5 Pass 0 IDiag 1: E= -117.787253925919 Delta-E= -0.000003786895 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787253925919 IErMin= 5 ErrMin= 6.77D-05 ErrMax= 6.77D-05 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-02-0.106D+00 0.147D+00 0.333D+00 0.620D+00 Coeff: 0.588D-02-0.106D+00 0.147D+00 0.333D+00 0.620D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=3.98D-04 DE=-3.79D-06 OVMax= 9.38D-04 Cycle 6 Pass 0 IDiag 1: E= -117.787254621359 Delta-E= -0.000000695439 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787254621359 IErMin= 6 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.260D-01 0.141D-01 0.408D-01 0.176D+00 0.794D+00 Coeff: 0.175D-02-0.260D-01 0.141D-01 0.408D-01 0.176D+00 0.794D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=8.31D-05 DE=-6.95D-07 OVMax= 2.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.787266575471 Delta-E= -0.000011954112 Rises=F Damp=F DIIS: error= 9.63D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.787266575471 IErMin= 1 ErrMin= 9.63D-06 ErrMax= 9.63D-06 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=8.31D-05 DE=-1.20D-05 OVMax= 2.16D-04 Cycle 8 Pass 1 IDiag 1: E= -117.787266601900 Delta-E= -0.000000026430 Rises=F Damp=F DIIS: error= 6.75D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787266601900 IErMin= 2 ErrMin= 6.75D-06 ErrMax= 6.75D-06 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D+00 0.581D+00 Coeff: 0.419D+00 0.581D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=4.41D-05 DE=-2.64D-08 OVMax= 1.43D-04 Cycle 9 Pass 1 IDiag 1: E= -117.787266614052 Delta-E= -0.000000012151 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.787266614052 IErMin= 3 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.300D+00 0.757D+00 Coeff: -0.572D-01 0.300D+00 0.757D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=4.68D-05 DE=-1.22D-08 OVMax= 1.30D-04 Cycle 10 Pass 1 IDiag 1: E= -117.787266621101 Delta-E= -0.000000007049 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.787266621101 IErMin= 4 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 8.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D+00 0.838D-01 0.473D+00 0.592D+00 Coeff: -0.149D+00 0.838D-01 0.473D+00 0.592D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=3.92D-05 DE=-7.05D-09 OVMax= 1.01D-04 Cycle 11 Pass 1 IDiag 1: E= -117.787266624535 Delta-E= -0.000000003434 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787266624535 IErMin= 5 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.166D+00-0.585D+00 0.292D+00 0.145D+01 Coeff: 0.121D-01-0.166D+00-0.585D+00 0.292D+00 0.145D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=4.22D-05 DE=-3.43D-09 OVMax= 1.27D-04 Cycle 12 Pass 1 IDiag 1: E= -117.787266627083 Delta-E= -0.000000002548 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787266627083 IErMin= 6 ErrMin= 5.22D-07 ErrMax= 5.22D-07 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-01-0.904D-01-0.341D+00 0.107D+00 0.724D+00 0.583D+00 Coeff: 0.169D-01-0.904D-01-0.341D+00 0.107D+00 0.724D+00 0.583D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=4.58D-06 DE=-2.55D-09 OVMax= 1.62D-05 Cycle 13 Pass 1 IDiag 1: E= -117.787266627148 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 9.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.787266627148 IErMin= 7 ErrMin= 9.21D-08 ErrMax= 9.21D-08 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 9.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-02-0.144D-01-0.587D-01 0.111D-01 0.982D-01 0.164D+00 Coeff-Com: 0.795D+00 Coeff: 0.427D-02-0.144D-01-0.587D-01 0.111D-01 0.982D-01 0.164D+00 Coeff: 0.795D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=1.09D-06 DE=-6.50D-11 OVMax= 2.99D-06 Cycle 14 Pass 1 IDiag 1: E= -117.787266627150 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.787266627150 IErMin= 8 ErrMin= 2.84D-08 ErrMax= 2.84D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 2.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.701D-02 0.249D-01-0.747D-02-0.597D-01-0.276D-01 Coeff-Com: 0.182D+00 0.882D+00 Coeff: -0.105D-02 0.701D-02 0.249D-01-0.747D-02-0.597D-01-0.276D-01 Coeff: 0.182D+00 0.882D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=1.52D-07 DE=-1.99D-12 OVMax= 3.82D-07 SCF Done: E(UB+HF-LYP) = -117.787266627 A.U. after 14 cycles Convg = 0.8955D-08 -V/T = 2.0084 S**2 = 0.5186 KE= 1.168028111814D+02 PE=-4.119190449668D+02 EE= 1.073636956507D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.5186, after 0.0127 Leave Link 502 at Fri Mar 13 15:23:17 2009, MaxMem= 157286400 cpu: 21.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:23:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:23:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Mar 13 15:23:30 2009, MaxMem= 157286400 cpu: 7.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.95351914D-01-1.97507528D-01 2.93382806D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002215065 0.000542996 0.000104652 2 1 -0.000442004 -0.000168901 -0.000031251 3 1 -0.000032551 0.000212464 0.000009822 4 1 0.000200193 -0.000241848 0.000047574 5 1 -0.000393245 -0.000963934 -0.000202675 6 1 0.000697462 -0.000915420 -0.002337690 7 6 -0.000651239 -0.004611543 -0.001773687 8 6 0.000086476 0.001650839 0.000123540 9 6 0.002749974 0.004495347 0.004059714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611543 RMS 0.001777791 Leave Link 716 at Fri Mar 13 15:23:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001776334 RMS 0.000843485 Search for a saddle point. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.07539 0.00440 0.00712 0.01007 0.01190 Eigenvalues --- 0.02714 0.04465 0.09718 0.09820 0.09967 Eigenvalues --- 0.10228 0.12651 0.15104 0.16484 0.29435 Eigenvalues --- 0.34214 0.35775 0.36029 0.36134 0.36647 Eigenvalues --- 0.414991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.29575 0.65912 0.00138 -0.00184 0.00259 R6 R7 R8 R9 A1 1 0.00580 0.00522 0.16768 0.03099 -0.06933 A2 A3 A4 A5 A6 1 -0.11158 0.40511 0.01669 0.03664 -0.13208 A7 A8 A9 A10 A11 1 0.00585 -0.01539 0.00612 -0.02067 0.01260 A12 D1 D2 D3 D4 1 0.00441 -0.18092 -0.20341 -0.02881 -0.05131 D5 D6 D7 D8 D9 1 0.22623 0.20374 0.08287 0.05856 0.16120 D10 D11 D12 1 0.13689 -0.09274 -0.11704 RFO step: Lambda0=9.743387998D-05 Lambda=-7.36873313D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03752686 RMS(Int)= 0.00310602 Iteration 2 RMS(Cart)= 0.00243220 RMS(Int)= 0.00167222 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00167221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22926 -0.00120 0.00000 0.00169 0.00171 2.23097 R2 3.11928 0.00178 0.00000 -0.01960 -0.01963 3.09965 R3 2.07682 0.00026 0.00000 -0.00056 -0.00056 2.07627 R4 2.06454 0.00014 0.00000 0.00018 0.00018 2.06471 R5 2.05973 -0.00019 0.00000 -0.00042 -0.00042 2.05931 R6 2.05618 0.00068 0.00000 0.00275 0.00275 2.05892 R7 2.06111 0.00102 0.00000 0.00240 0.00240 2.06351 R8 2.69198 0.00121 0.00000 -0.00296 -0.00296 2.68903 R9 2.79094 0.00090 0.00000 0.00641 0.00642 2.79737 A1 1.82564 -0.00007 0.00000 0.00537 0.00535 1.83100 A2 1.86681 -0.00032 0.00000 0.00330 0.00328 1.87009 A3 1.32490 0.00089 0.00000 -0.01295 -0.01293 1.31197 A4 2.01366 0.00023 0.00000 0.00044 0.00043 2.01409 A5 1.98212 0.00095 0.00000 0.00054 0.00054 1.98266 A6 2.23510 -0.00138 0.00000 0.00046 0.00045 2.23555 A7 2.06348 0.00008 0.00000 0.00082 0.00082 2.06430 A8 2.11407 0.00038 0.00000 0.00266 0.00266 2.11673 A9 2.09288 -0.00045 0.00000 -0.00380 -0.00380 2.08908 A10 2.09005 -0.00032 0.00000 -0.01063 -0.01638 2.07367 A11 2.08580 -0.00150 0.00000 -0.01683 -0.02217 2.06363 A12 2.09179 0.00156 0.00000 -0.00434 -0.00967 2.08212 D1 -1.22970 -0.00029 0.00000 0.02126 0.02126 -1.20845 D2 1.73792 -0.00024 0.00000 0.01914 0.01914 1.75706 D3 3.03115 -0.00013 0.00000 0.01210 0.01210 3.04325 D4 -0.28441 -0.00008 0.00000 0.00998 0.00998 -0.27443 D5 0.25656 0.00029 0.00000 0.00714 0.00715 0.26371 D6 -3.05900 0.00034 0.00000 0.00502 0.00503 -3.05397 D7 -1.38193 0.00043 0.00000 0.02556 0.02493 -1.35699 D8 1.57075 -0.00120 0.00000 -0.16690 -0.16628 1.40447 D9 0.36385 0.00054 0.00000 0.02624 0.02562 0.38947 D10 -2.96666 -0.00109 0.00000 -0.16622 -0.16559 -3.13225 D11 -3.13927 0.00002 0.00000 0.03111 0.03048 -3.10879 D12 -0.18659 -0.00161 0.00000 -0.16135 -0.16073 -0.34733 Item Value Threshold Converged? Maximum Force 0.001776 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.123021 0.001800 NO RMS Displacement 0.037828 0.001200 NO Predicted change in Energy=-3.539336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:23:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.040109 -0.556303 -0.969171 2 1 0 -0.424913 -0.683783 0.773204 3 1 0 -0.322113 2.031078 -0.769437 4 1 0 -1.758020 1.280080 0.170528 5 1 0 1.849047 -1.221356 -0.013777 6 1 0 1.990470 0.430022 -0.896496 7 6 0 0.018840 0.023465 0.059022 8 6 0 -0.718257 1.222468 -0.150572 9 6 0 1.453869 -0.224474 -0.206514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.807862 0.000000 3 H 2.620236 3.124224 0.000000 4 H 2.811491 2.448908 1.873328 0.000000 5 H 2.151122 2.465607 3.982874 4.393413 0.000000 6 H 2.186784 3.140467 2.815593 3.989024 1.877829 7 C 1.180577 1.098714 2.198432 2.179161 2.214619 8 C 2.099821 2.138505 1.092599 1.089740 3.547116 9 C 1.640266 2.168095 2.925493 3.566802 1.089535 6 7 8 9 6 H 0.000000 7 C 2.228369 0.000000 8 C 2.919173 1.422972 0.000000 9 C 1.091961 1.480302 2.610536 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.352311 -0.338686 1.109076 2 1 0 0.028882 -1.491745 -0.230145 3 1 0 1.416276 1.291428 0.069621 4 1 0 2.212953 -0.400516 -0.039873 5 1 0 -2.180393 -0.417040 -0.021987 6 1 0 -1.399255 1.287071 0.087878 7 6 0 0.034150 -0.416627 -0.003730 8 6 0 1.310666 0.210483 -0.049444 9 6 0 -1.299175 0.217725 -0.109254 --------------------------------------------------------------------- Rotational constants (GHZ): 47.3075812 8.9953717 7.9007617 Leave Link 202 at Fri Mar 13 15:23:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9677044287 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:23:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:23:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:23:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.5158 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.857544127037 Leave Link 401 at Fri Mar 13 15:23:41 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.785947936724 DIIS: error= 3.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.785947936724 IErMin= 1 ErrMin= 3.07D-03 ErrMax= 3.07D-03 EMaxC= 1.00D-01 BMatC= 3.02D-03 BMatP= 3.02D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 Gap= 0.149 Goal= None Shift= 0.000 GapD= 0.149 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.36D-04 MaxDP=2.30D-02 OVMax= 2.76D-02 Cycle 2 Pass 0 IDiag 1: E= -117.787471875437 Delta-E= -0.001523938714 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787471875437 IErMin= 2 ErrMin= 4.31D-04 ErrMax= 4.31D-04 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 3.02D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: -0.793D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.789D-01 0.108D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=2.77D-03 DE=-1.52D-03 OVMax= 5.49D-03 Cycle 3 Pass 0 IDiag 1: E= -117.787515266734 Delta-E= -0.000043391297 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.787515266734 IErMin= 3 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 5.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.278D-01 0.281D+00 0.746D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.278D-01 0.281D+00 0.747D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.52D-05 MaxDP=1.48D-03 DE=-4.34D-05 OVMax= 2.44D-03 Cycle 4 Pass 0 IDiag 1: E= -117.787520268535 Delta-E= -0.000005001801 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.787520268535 IErMin= 4 ErrMin= 7.73D-05 ErrMax= 7.73D-05 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-02-0.112D+00 0.313D+00 0.794D+00 Coeff: 0.450D-02-0.112D+00 0.313D+00 0.794D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=6.23D-04 DE=-5.00D-06 OVMax= 1.66D-03 Cycle 5 Pass 0 IDiag 1: E= -117.787522166800 Delta-E= -0.000001898264 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787522166800 IErMin= 5 ErrMin= 5.54D-05 ErrMax= 5.54D-05 EMaxC= 1.00D-01 BMatC= 9.46D-07 BMatP= 3.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-02-0.965D-01 0.887D-01 0.418D+00 0.584D+00 Coeff: 0.553D-02-0.965D-01 0.887D-01 0.418D+00 0.584D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=4.39D-04 DE=-1.90D-06 OVMax= 1.25D-03 Cycle 6 Pass 0 IDiag 1: E= -117.787522686236 Delta-E= -0.000000519437 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787522686236 IErMin= 6 ErrMin= 5.07D-05 ErrMax= 5.07D-05 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 9.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.430D-01 0.931D-02 0.105D+00 0.390D+00 0.536D+00 Coeff: 0.292D-02-0.430D-01 0.931D-02 0.105D+00 0.390D+00 0.536D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=2.21D-04 DE=-5.19D-07 OVMax= 6.43D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.787535226920 Delta-E= -0.000012540684 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.787535226920 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=2.21D-04 DE=-1.25D-05 OVMax= 6.55D-04 Cycle 8 Pass 1 IDiag 1: E= -117.787535351962 Delta-E= -0.000000125042 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787535351962 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D+00 0.460D+00 Coeff: 0.540D+00 0.460D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=8.98D-05 DE=-1.25D-07 OVMax= 2.66D-04 Cycle 9 Pass 1 IDiag 1: E= -117.787535406576 Delta-E= -0.000000054614 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.787535406576 IErMin= 3 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D+00 0.191D+00 0.933D+00 Coeff: -0.124D+00 0.191D+00 0.933D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.65D-06 MaxDP=1.48D-04 DE=-5.46D-08 OVMax= 4.29D-04 Cycle 10 Pass 1 IDiag 1: E= -117.787535454943 Delta-E= -0.000000048367 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.787535454943 IErMin= 3 ErrMin= 1.21D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D+00-0.136D+00 0.810D+00 0.741D+00 Coeff: -0.416D+00-0.136D+00 0.810D+00 0.741D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=1.19D-04 DE=-4.84D-08 OVMax= 3.42D-04 Cycle 11 Pass 1 IDiag 1: E= -117.787535487476 Delta-E= -0.000000032533 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787535487476 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-02-0.114D+00-0.210D+00 0.777D-01 0.125D+01 Coeff: -0.253D-02-0.114D+00-0.210D+00 0.777D-01 0.125D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=7.49D-05 DE=-3.25D-08 OVMax= 2.22D-04 Cycle 12 Pass 1 IDiag 1: E= -117.787535493736 Delta-E= -0.000000006259 Rises=F Damp=F DIIS: error= 7.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787535493736 IErMin= 6 ErrMin= 7.29D-07 ErrMax= 7.29D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-01-0.410D-01-0.129D+00-0.120D-01 0.501D+00 0.663D+00 Coeff: 0.186D-01-0.410D-01-0.129D+00-0.120D-01 0.501D+00 0.663D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=7.25D-06 DE=-6.26D-09 OVMax= 2.28D-05 Cycle 13 Pass 1 IDiag 1: E= -117.787535493838 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.787535493838 IErMin= 7 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02 0.713D-03-0.424D-02-0.457D-02-0.191D-02 0.722D-01 Coeff-Com: 0.936D+00 Coeff: 0.169D-02 0.713D-03-0.424D-02-0.457D-02-0.191D-02 0.722D-01 Coeff: 0.936D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=6.41D-07 DE=-1.03D-10 OVMax= 1.90D-06 Cycle 14 Pass 1 IDiag 1: E= -117.787535493839 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.787535493839 IErMin= 8 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 1.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.404D-02 0.109D-01 0.664D-03-0.461D-01-0.479D-01 Coeff-Com: 0.152D+00 0.928D+00 Coeff: -0.141D-02 0.404D-02 0.109D-01 0.664D-03-0.461D-01-0.479D-01 Coeff: 0.152D+00 0.928D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.08D-09 MaxDP=1.24D-07 DE=-8.53D-13 OVMax= 1.95D-07 SCF Done: E(UB+HF-LYP) = -117.787535494 A.U. after 14 cycles Convg = 0.7081D-08 -V/T = 2.0085 S**2 = 0.4901 KE= 1.167987527691D+02 PE=-4.119093912362D+02 EE= 1.073553985445D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.4901, after 0.0112 Leave Link 502 at Fri Mar 13 15:24:09 2009, MaxMem= 157286400 cpu: 26.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:24:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:24:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Mar 13 15:24:27 2009, MaxMem= 157286400 cpu: 5.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.98718356D-01-1.92209096D-01 3.51416389D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001013835 0.000007328 0.000746191 2 1 -0.000161879 0.000074245 0.000103133 3 1 -0.000011561 -0.000017264 -0.000054059 4 1 -0.000007041 0.000082081 0.000090486 5 1 0.000525500 -0.000464408 -0.000058115 6 1 0.001150579 0.000113134 -0.000082674 7 6 -0.001109478 -0.001078742 -0.000964880 8 6 -0.000048605 0.000362274 0.000111998 9 6 0.000676320 0.000921351 0.000107920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150579 RMS 0.000553567 Leave Link 716 at Fri Mar 13 15:24:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001506387 RMS 0.000496754 Search for a saddle point. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.07419 0.00438 0.00836 0.01051 0.01191 Eigenvalues --- 0.02714 0.04472 0.09723 0.09833 0.09964 Eigenvalues --- 0.10254 0.12655 0.15113 0.16485 0.29529 Eigenvalues --- 0.34216 0.35786 0.36029 0.36134 0.36656 Eigenvalues --- 0.414991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.29609 0.66109 0.00122 -0.00185 0.00254 R6 R7 R8 R9 A1 1 0.00518 0.00448 0.16722 0.02858 -0.06764 A2 A3 A4 A5 A6 1 -0.11160 0.40346 0.01681 0.03597 -0.13035 A7 A8 A9 A10 A11 1 0.00599 -0.01520 0.00552 -0.02365 0.00753 A12 D1 D2 D3 D4 1 -0.00426 -0.17809 -0.20207 -0.02706 -0.05103 D5 D6 D7 D8 D9 1 0.22824 0.20427 0.08908 0.02576 0.16730 D10 D11 D12 1 0.10398 -0.08674 -0.15006 RFO step: Lambda0=2.758661314D-05 Lambda=-5.05251425D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00612200 RMS(Int)= 0.00010094 Iteration 2 RMS(Cart)= 0.00007039 RMS(Int)= 0.00006627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23097 -0.00114 0.00000 0.00256 0.00257 2.23353 R2 3.09965 0.00095 0.00000 -0.01199 -0.01200 3.08765 R3 2.07627 0.00008 0.00000 0.00000 0.00000 2.07627 R4 2.06471 0.00001 0.00000 -0.00001 -0.00001 2.06471 R5 2.05931 0.00004 0.00000 0.00004 0.00004 2.05935 R6 2.05892 0.00061 0.00000 0.00160 0.00160 2.06052 R7 2.06351 0.00069 0.00000 0.00150 0.00150 2.06501 R8 2.68903 0.00037 0.00000 -0.00189 -0.00189 2.68714 R9 2.79737 0.00151 0.00000 0.00284 0.00285 2.80021 A1 1.83100 -0.00014 0.00000 -0.00015 -0.00016 1.83084 A2 1.87009 0.00014 0.00000 0.00374 0.00373 1.87382 A3 1.31197 0.00022 0.00000 -0.00785 -0.00784 1.30413 A4 2.01409 -0.00002 0.00000 0.00053 0.00053 2.01462 A5 1.98266 0.00035 0.00000 0.00073 0.00073 1.98338 A6 2.23555 -0.00041 0.00000 0.00004 0.00004 2.23559 A7 2.06430 -0.00002 0.00000 0.00000 0.00000 2.06430 A8 2.11673 -0.00004 0.00000 0.00021 0.00020 2.11693 A9 2.08908 0.00007 0.00000 0.00071 0.00071 2.08978 A10 2.07367 -0.00084 0.00000 -0.00207 -0.00230 2.07138 A11 2.06363 -0.00005 0.00000 0.00250 0.00229 2.06592 A12 2.08212 0.00106 0.00000 0.01192 0.01171 2.09383 D1 -1.20845 -0.00010 0.00000 0.00332 0.00332 -1.20513 D2 1.75706 -0.00006 0.00000 0.00948 0.00948 1.76654 D3 3.04325 -0.00001 0.00000 0.00065 0.00065 3.04390 D4 -0.27443 0.00003 0.00000 0.00681 0.00681 -0.26762 D5 0.26371 0.00019 0.00000 -0.00398 -0.00398 0.25973 D6 -3.05397 0.00023 0.00000 0.00218 0.00219 -3.05179 D7 -1.35699 0.00013 0.00000 -0.01083 -0.01085 -1.36785 D8 1.40447 0.00044 0.00000 0.02394 0.02397 1.42843 D9 0.38947 -0.00001 0.00000 -0.01426 -0.01428 0.37519 D10 -3.13225 0.00030 0.00000 0.02052 0.02054 -3.11171 D11 -3.10879 -0.00027 0.00000 -0.00973 -0.00976 -3.11854 D12 -0.34733 0.00005 0.00000 0.02504 0.02506 -0.32226 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.020352 0.001800 NO RMS Displacement 0.006105 0.001200 NO Predicted change in Energy=-1.150145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:24:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.040294 -0.559484 -0.969650 2 1 0 -0.426416 -0.682792 0.773603 3 1 0 -0.325320 2.029754 -0.772340 4 1 0 -1.757703 1.283447 0.176725 5 1 0 1.850516 -1.221042 -0.012700 6 1 0 2.001240 0.432283 -0.890503 7 6 0 0.016033 0.023854 0.058017 8 6 0 -0.720360 1.222115 -0.151511 9 6 0 1.450747 -0.226936 -0.214855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.808854 0.000000 3 H 2.622357 3.123790 0.000000 4 H 2.818398 2.448404 1.873344 0.000000 5 H 2.151816 2.468280 3.984845 4.396315 0.000000 6 H 2.198903 3.147404 2.824669 3.999138 1.877961 7 C 1.181936 1.098715 2.197645 2.178717 2.218128 8 C 2.102866 2.137968 1.092595 1.089762 3.549322 9 C 1.633916 2.169930 2.925381 3.567737 1.090379 6 7 8 9 6 H 0.000000 7 C 2.237755 0.000000 8 C 2.928660 1.421972 0.000000 9 C 1.092754 1.481809 2.611028 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.356769 -0.340245 1.107686 2 1 0 0.031933 -1.491904 -0.231921 3 1 0 1.415326 1.292256 0.072612 4 1 0 2.214411 -0.398014 -0.045165 5 1 0 -2.181826 -0.419192 -0.029524 6 1 0 -1.409342 1.289481 0.072671 7 6 0 0.036159 -0.417018 -0.004378 8 6 0 1.310979 0.211398 -0.048320 9 6 0 -1.299427 0.216889 -0.105029 --------------------------------------------------------------------- Rotational constants (GHZ): 47.3071554 8.9878004 7.8915853 Leave Link 202 at Fri Mar 13 15:24:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9440639110 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:24:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:24:34 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:24:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.4892 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.857840948987 Leave Link 401 at Fri Mar 13 15:24:38 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.787471274164 DIIS: error= 5.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.787471274164 IErMin= 1 ErrMin= 5.57D-04 ErrMax= 5.57D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=3.87D-03 OVMax= 7.33D-03 Cycle 2 Pass 0 IDiag 1: E= -117.787527277088 Delta-E= -0.000056002924 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787527277088 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.307D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.307D-01 0.103D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.73D-05 MaxDP=1.35D-03 DE=-5.60D-05 OVMax= 3.54D-03 Cycle 3 Pass 0 IDiag 1: E= -117.787526756646 Delta-E= 0.000000520442 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.787527277088 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 2.39D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 5.78D-06 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: -0.555D-01 0.683D+00 0.373D+00 Coeff-En: 0.000D+00 0.546D+00 0.454D+00 Coeff: -0.218D-01 0.600D+00 0.422D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=1.11D-03 DE= 5.20D-07 OVMax= 3.05D-03 Cycle 4 Pass 0 IDiag 1: E= -117.787531310646 Delta-E= -0.000004554000 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.787531310646 IErMin= 4 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 5.78D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.106D-02-0.157D+00 0.277D+00 0.879D+00 Coeff-En: 0.000D+00 0.000D+00 0.132D+00 0.868D+00 Coeff: 0.106D-02-0.157D+00 0.276D+00 0.879D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=5.41D-04 DE=-4.55D-06 OVMax= 1.58D-03 Cycle 5 Pass 0 IDiag 1: E= -117.787532683790 Delta-E= -0.000001373143 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787532683790 IErMin= 5 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.215D+00 0.817D-01 0.385D+00 0.736D+00 Coeff: 0.124D-01-0.215D+00 0.817D-01 0.385D+00 0.736D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=2.67D-04 DE=-1.37D-06 OVMax= 7.50D-04 Cycle 6 Pass 0 IDiag 1: E= -117.787532967215 Delta-E= -0.000000283425 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787532967215 IErMin= 6 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02 0.438D-02-0.674D-01-0.281D+00 0.139D+00 0.120D+01 Coeff: 0.287D-02 0.438D-02-0.674D-01-0.281D+00 0.139D+00 0.120D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.65D-04 DE=-2.83D-07 OVMax= 8.10D-04 Cycle 7 Pass 0 IDiag 1: E= -117.787533138043 Delta-E= -0.000000170828 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.787533138043 IErMin= 7 ErrMin= 6.34D-06 ErrMax= 6.34D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 5.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.722D-01-0.216D-01-0.145D+00-0.290D+00 0.124D+00 Coeff-Com: 0.126D+01 Coeff: -0.324D-02 0.722D-01-0.216D-01-0.145D+00-0.290D+00 0.124D+00 Coeff: 0.126D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.14D-06 MaxDP=1.69D-04 DE=-1.71D-07 OVMax= 4.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.787544915685 Delta-E= -0.000011777642 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.787544915685 IErMin= 1 ErrMin= 7.64D-06 ErrMax= 7.64D-06 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.14D-06 MaxDP=1.69D-04 DE=-1.18D-05 OVMax= 5.21D-05 Cycle 9 Pass 1 IDiag 1: E= -117.787544922838 Delta-E= -0.000000007153 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787544922838 IErMin= 2 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 8.86D-10 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-01 0.977D+00 Coeff: 0.231D-01 0.977D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=7.37D-06 DE=-7.15D-09 OVMax= 2.50D-05 Cycle 10 Pass 1 IDiag 1: E= -117.787544923136 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.787544923136 IErMin= 2 ErrMin= 1.38D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 6.56D-10 BMatP= 8.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-01 0.464D+00 0.559D+00 Coeff: -0.228D-01 0.464D+00 0.559D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=9.22D-06 DE=-2.98D-10 OVMax= 1.95D-05 Cycle 11 Pass 1 IDiag 1: E= -117.787544923368 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.787544923368 IErMin= 4 ErrMin= 9.45D-07 ErrMax= 9.45D-07 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 6.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.190D+00 0.343D+00 0.485D+00 Coeff: -0.179D-01 0.190D+00 0.343D+00 0.485D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=4.08D-06 DE=-2.31D-10 OVMax= 1.10D-05 Cycle 12 Pass 1 IDiag 1: E= -117.787544923444 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787544923444 IErMin= 5 ErrMin= 3.97D-07 ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.143D+00-0.689D-01 0.242D+00 0.967D+00 Coeff: 0.278D-02-0.143D+00-0.689D-01 0.242D+00 0.967D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=5.25D-06 DE=-7.59D-11 OVMax= 1.55D-05 Cycle 13 Pass 1 IDiag 1: E= -117.787544923511 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787544923511 IErMin= 6 ErrMin= 3.48D-07 ErrMax= 3.48D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 3.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.169D+00-0.185D+00-0.179D+00 0.593D+00 0.931D+00 Coeff: 0.103D-01-0.169D+00-0.185D+00-0.179D+00 0.593D+00 0.931D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=3.93D-06 DE=-6.72D-11 OVMax= 1.16D-05 Cycle 14 Pass 1 IDiag 1: E= -117.787544923544 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 9.60D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.787544923544 IErMin= 7 ErrMin= 9.60D-08 ErrMax= 9.60D-08 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.244D-01-0.395D-01-0.146D+00 0.116D-01 0.258D+00 Coeff-Com: 0.939D+00 Coeff: 0.221D-02-0.244D-01-0.395D-01-0.146D+00 0.116D-01 0.258D+00 Coeff: 0.939D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.17D-08 MaxDP=1.69D-06 DE=-3.31D-11 OVMax= 4.83D-06 Cycle 15 Pass 1 IDiag 1: E= -117.787544923549 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.787544923549 IErMin= 8 ErrMin= 3.37D-08 ErrMax= 3.37D-08 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-03 0.191D-01 0.183D-01-0.237D-01-0.800D-01-0.784D-01 Coeff-Com: 0.309D+00 0.837D+00 Coeff: -0.763D-03 0.191D-01 0.183D-01-0.237D-01-0.800D-01-0.784D-01 Coeff: 0.309D+00 0.837D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=3.66D-07 DE=-4.60D-12 OVMax= 1.33D-06 Cycle 16 Pass 1 IDiag 1: E= -117.787544923549 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.787544923549 IErMin= 9 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 7.00D-14 BMatP= 3.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-03 0.102D-01 0.127D-01 0.156D-01-0.275D-01-0.838D-01 Coeff-Com: -0.636D-01 0.326D+00 0.811D+00 Coeff: -0.646D-03 0.102D-01 0.127D-01 0.156D-01-0.275D-01-0.838D-01 Coeff: -0.636D-01 0.326D+00 0.811D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.22D-07 DE=-1.99D-13 OVMax= 6.09D-07 Cycle 17 Pass 1 IDiag 1: E= -117.787544923549 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.57D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.787544923549 IErMin=10 ErrMin= 4.57D-09 ErrMax= 4.57D-09 EMaxC= 1.00D-01 BMatC= 5.47D-15 BMatP= 7.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-04-0.245D-03 0.885D-03 0.675D-02 0.870D-02-0.114D-01 Coeff-Com: -0.615D-01-0.452D-01 0.189D+00 0.913D+00 Coeff: -0.582D-04-0.245D-03 0.885D-03 0.675D-02 0.870D-02-0.114D-01 Coeff: -0.615D-01-0.452D-01 0.189D+00 0.913D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.56D-09 MaxDP=2.62D-08 DE=-1.42D-13 OVMax= 8.03D-08 SCF Done: E(UB+HF-LYP) = -117.787544924 A.U. after 17 cycles Convg = 0.1563D-08 -V/T = 2.0085 S**2 = 0.4730 KE= 1.167891641436D+02 PE=-4.118537327420D+02 EE= 1.073329597638D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.4730, after 0.0105 Leave Link 502 at Fri Mar 13 15:25:05 2009, MaxMem= 157286400 cpu: 26.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:25:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:25:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Mar 13 15:25:16 2009, MaxMem= 157286400 cpu: 6.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.09478087D-01-1.92728846D-01 3.41893174D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000100573 -0.000165263 0.000116934 2 1 0.000027986 -0.000033199 -0.000030786 3 1 -0.000009389 -0.000020471 -0.000008952 4 1 0.000014524 -0.000008726 0.000013467 5 1 -0.000073883 0.000016589 -0.000165884 6 1 -0.000084037 -0.000045890 0.000023571 7 6 -0.000183044 0.000376417 -0.000210167 8 6 0.000105554 -0.000126784 0.000067794 9 6 0.000101717 0.000007326 0.000194024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376417 RMS 0.000121287 Leave Link 716 at Fri Mar 13 15:25:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200365 RMS 0.000066886 Search for a saddle point. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.07580 0.00419 0.00790 0.01075 0.01536 Eigenvalues --- 0.02709 0.04493 0.09728 0.09831 0.09966 Eigenvalues --- 0.10277 0.12675 0.15129 0.16495 0.29518 Eigenvalues --- 0.34216 0.35805 0.36029 0.36135 0.36671 Eigenvalues --- 0.415321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.29669 0.66417 0.00109 -0.00155 0.00272 R6 R7 R8 R9 A1 1 0.00639 0.00586 0.17079 0.02704 -0.06048 A2 A3 A4 A5 A6 1 -0.11962 0.40354 0.01605 0.03880 -0.13053 A7 A8 A9 A10 A11 1 0.00562 -0.01561 0.00594 -0.02368 0.00765 A12 D1 D2 D3 D4 1 -0.00473 -0.17557 -0.20304 -0.02693 -0.05439 D5 D6 D7 D8 D9 1 0.22509 0.19762 0.08026 0.00914 0.16543 D10 D11 D12 1 0.09431 -0.08596 -0.15709 RFO step: Lambda0=1.318975520D-07 Lambda=-4.68850773D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335777 RMS(Int)= 0.00001397 Iteration 2 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23353 0.00003 0.00000 -0.00023 -0.00023 2.23330 R2 3.08765 -0.00009 0.00000 -0.00085 -0.00085 3.08680 R3 2.07627 -0.00001 0.00000 0.00009 0.00009 2.07636 R4 2.06471 -0.00001 0.00000 -0.00007 -0.00007 2.06464 R5 2.05935 -0.00001 0.00000 -0.00007 -0.00007 2.05929 R6 2.06052 -0.00007 0.00000 -0.00032 -0.00032 2.06020 R7 2.06501 -0.00008 0.00000 -0.00031 -0.00031 2.06470 R8 2.68714 -0.00020 0.00000 -0.00062 -0.00062 2.68652 R9 2.80021 0.00000 0.00000 0.00020 0.00020 2.80041 A1 1.83084 -0.00009 0.00000 -0.00065 -0.00065 1.83019 A2 1.87382 0.00012 0.00000 0.00213 0.00213 1.87596 A3 1.30413 -0.00005 0.00000 -0.00045 -0.00045 1.30368 A4 2.01462 0.00002 0.00000 0.00031 0.00031 2.01493 A5 1.98338 -0.00005 0.00000 -0.00040 -0.00040 1.98298 A6 2.23559 0.00004 0.00000 -0.00039 -0.00040 2.23519 A7 2.06430 0.00001 0.00000 0.00030 0.00030 2.06460 A8 2.11693 0.00001 0.00000 0.00011 0.00011 2.11704 A9 2.08978 -0.00002 0.00000 0.00023 0.00023 2.09001 A10 2.07138 0.00002 0.00000 -0.00042 -0.00043 2.07094 A11 2.06592 0.00000 0.00000 -0.00107 -0.00109 2.06483 A12 2.09383 -0.00006 0.00000 -0.00138 -0.00140 2.09244 D1 -1.20513 -0.00001 0.00000 0.00234 0.00234 -1.20279 D2 1.76654 -0.00001 0.00000 0.00683 0.00683 1.77337 D3 3.04390 0.00001 0.00000 0.00150 0.00150 3.04540 D4 -0.26762 0.00001 0.00000 0.00599 0.00599 -0.26162 D5 0.25973 0.00003 0.00000 0.00327 0.00327 0.26300 D6 -3.05179 0.00003 0.00000 0.00776 0.00776 -3.04402 D7 -1.36785 0.00018 0.00000 0.01210 0.01210 -1.35575 D8 1.42843 0.00005 0.00000 0.00281 0.00281 1.43124 D9 0.37519 0.00007 0.00000 0.01128 0.01128 0.38647 D10 -3.11171 -0.00005 0.00000 0.00199 0.00199 -3.10973 D11 -3.11854 0.00007 0.00000 0.00965 0.00965 -3.10889 D12 -0.32226 -0.00006 0.00000 0.00036 0.00037 -0.32190 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.009969 0.001800 NO RMS Displacement 0.003359 0.001200 NO Predicted change in Energy=-2.278659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:25:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.042656 -0.561737 -0.968361 2 1 0 -0.426777 -0.682426 0.773810 3 1 0 -0.326079 2.028151 -0.775578 4 1 0 -1.756357 1.285240 0.179515 5 1 0 1.848129 -1.222420 -0.017976 6 1 0 2.001176 0.434797 -0.886870 7 6 0 0.015685 0.023864 0.057810 8 6 0 -0.720593 1.221563 -0.153114 9 6 0 1.451192 -0.225834 -0.212450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.808339 0.000000 3 H 2.623099 3.123775 0.000000 4 H 2.822302 2.447995 1.873450 0.000000 5 H 2.144637 2.468545 3.983385 4.395416 0.000000 6 H 2.198981 3.146585 2.822636 3.997435 1.877437 7 C 1.181813 1.098760 2.197385 2.178535 2.217391 8 C 2.104124 2.137917 1.092559 1.089727 3.548190 9 C 1.633464 2.169782 2.925107 3.567261 1.090212 6 7 8 9 6 H 0.000000 7 C 2.236842 0.000000 8 C 2.926674 1.421646 0.000000 9 C 1.092592 1.481914 2.610580 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.359383 -0.342095 1.106828 2 1 0 0.031930 -1.491766 -0.233031 3 1 0 1.415099 1.291947 0.076406 4 1 0 2.214233 -0.397775 -0.050233 5 1 0 -2.181046 -0.418411 -0.022413 6 1 0 -1.407530 1.289749 0.070492 7 6 0 0.036270 -0.417095 -0.004260 8 6 0 1.310706 0.211432 -0.047186 9 6 0 -1.299193 0.217055 -0.106562 --------------------------------------------------------------------- Rotational constants (GHZ): 47.2946664 8.9913971 7.8942783 Leave Link 202 at Fri Mar 13 15:25:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9520308660 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:25:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:25:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:25:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.4730 Leave Link 401 at Fri Mar 13 15:25:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.787536356840 DIIS: error= 1.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.787536356840 IErMin= 1 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.62D-05 MaxDP=1.77D-03 OVMax= 2.17D-03 Cycle 2 Pass 1 IDiag 1: E= -117.787547122959 Delta-E= -0.000010766119 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787547122959 IErMin= 2 ErrMin= 3.28D-05 ErrMax= 3.28D-05 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-01 0.109D+01 Coeff: -0.855D-01 0.109D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.27D-04 DE=-1.08D-05 OVMax= 3.95D-04 Cycle 3 Pass 1 IDiag 1: E= -117.787547444940 Delta-E= -0.000000321981 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.787547444940 IErMin= 3 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.133D+00 0.885D+00 Coeff: -0.182D-01 0.133D+00 0.885D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=9.96D-05 DE=-3.22D-07 OVMax= 1.62D-04 Cycle 4 Pass 1 IDiag 1: E= -117.787547458130 Delta-E= -0.000000013191 Rises=F Damp=F DIIS: error= 9.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.787547458130 IErMin= 4 ErrMin= 9.61D-06 ErrMax= 9.61D-06 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 3.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02-0.412D-01 0.470D+00 0.573D+00 Coeff: -0.195D-02-0.412D-01 0.470D+00 0.573D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=5.57D-05 DE=-1.32D-08 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 1: E= -117.787547464941 Delta-E= -0.000000006811 Rises=F Damp=F DIIS: error= 6.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787547464941 IErMin= 5 ErrMin= 6.29D-06 ErrMax= 6.29D-06 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-02-0.794D-01 0.979D-01 0.428D+00 0.549D+00 Coeff: 0.434D-02-0.794D-01 0.979D-01 0.428D+00 0.549D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.02D-05 DE=-6.81D-09 OVMax= 6.17D-05 Cycle 6 Pass 1 IDiag 1: E= -117.787547469053 Delta-E= -0.000000004111 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787547469053 IErMin= 6 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 6.24D-10 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.325D-01-0.138D-02 0.148D+00 0.268D+00 0.615D+00 Coeff: 0.214D-02-0.325D-01-0.138D-02 0.148D+00 0.268D+00 0.615D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=5.74D-06 DE=-4.11D-09 OVMax= 8.84D-06 Cycle 7 Pass 1 IDiag 1: E= -117.787547469249 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.787547469249 IErMin= 7 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 6.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-04 0.374D-02-0.144D-01-0.213D-01-0.103D-01 0.157D+00 Coeff-Com: 0.886D+00 Coeff: -0.487D-04 0.374D-02-0.144D-01-0.213D-01-0.103D-01 0.157D+00 Coeff: 0.886D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=1.25D-06 DE=-1.96D-10 OVMax= 3.92D-06 Cycle 8 Pass 1 IDiag 1: E= -117.787547469262 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 6.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.787547469262 IErMin= 8 ErrMin= 6.90D-08 ErrMax= 6.90D-08 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-04 0.159D-02-0.192D-02-0.789D-02-0.945D-02-0.850D-02 Coeff-Com: 0.116D+00 0.910D+00 Coeff: -0.804D-04 0.159D-02-0.192D-02-0.789D-02-0.945D-02-0.850D-02 Coeff: 0.116D+00 0.910D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=6.13D-07 DE=-1.33D-11 OVMax= 1.76D-06 Cycle 9 Pass 1 IDiag 1: E= -117.787547469264 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.787547469264 IErMin= 9 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D-01 BMatC= 5.97D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-06-0.565D-03 0.266D-02 0.299D-02 0.225D-02-0.395D-01 Coeff-Com: -0.156D+00 0.188D+00 0.100D+01 Coeff: 0.560D-06-0.565D-03 0.266D-02 0.299D-02 0.225D-02-0.395D-01 Coeff: -0.156D+00 0.188D+00 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=5.20D-07 DE=-1.88D-12 OVMax= 1.56D-06 Cycle 10 Pass 1 IDiag 1: E= -117.787547469266 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.787547469266 IErMin=10 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 5.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-04-0.400D-03 0.535D-03 0.171D-02 0.356D-02-0.275D-02 Coeff-Com: -0.249D-01-0.192D+00-0.111D+00 0.133D+01 Coeff: 0.203D-04-0.400D-03 0.535D-03 0.171D-02 0.356D-02-0.275D-02 Coeff: -0.249D-01-0.192D+00-0.111D+00 0.133D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=4.65D-07 DE=-1.42D-12 OVMax= 1.37D-06 Cycle 11 Pass 1 IDiag 1: E= -117.787547469266 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -117.787547469266 IErMin=11 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 6.42D-14 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-05-0.139D-04-0.468D-03-0.172D-03 0.127D-02 0.782D-02 Coeff-Com: 0.316D-01-0.128D+00-0.365D+00 0.621D+00 0.832D+00 Coeff: 0.844D-05-0.139D-04-0.468D-03-0.172D-03 0.127D-02 0.782D-02 Coeff: 0.316D-01-0.128D+00-0.365D+00 0.621D+00 0.832D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.38D-07 DE=-4.55D-13 OVMax= 6.72D-07 Cycle 12 Pass 1 IDiag 1: E= -117.787547469266 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.69D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -117.787547469266 IErMin=12 ErrMin= 5.69D-09 ErrMax= 5.69D-09 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 6.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-05 0.105D-03-0.349D-03-0.570D-03-0.264D-03 0.347D-02 Coeff-Com: 0.205D-01 0.871D-02-0.128D+00-0.102D+00 0.318D+00 0.881D+00 Coeff: -0.205D-05 0.105D-03-0.349D-03-0.570D-03-0.264D-03 0.347D-02 Coeff: 0.205D-01 0.871D-02-0.128D+00-0.102D+00 0.318D+00 0.881D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=9.10D-08 DE=-5.68D-14 OVMax= 2.73D-07 SCF Done: E(UB+HF-LYP) = -117.787547469 A.U. after 12 cycles Convg = 0.4544D-08 -V/T = 2.0085 S**2 = 0.4732 KE= 1.167908436219D+02 PE=-4.118705854503D+02 EE= 1.073401634932D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.4732, after 0.0105 Leave Link 502 at Fri Mar 13 15:25:59 2009, MaxMem= 157286400 cpu: 29.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:26:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:26:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Mar 13 15:26:11 2009, MaxMem= 157286400 cpu: 6.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.08647394D-01-1.92574593D-01 3.42470605D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000047925 -0.000015139 0.000012220 2 1 0.000001712 0.000009899 -0.000008611 3 1 -0.000003404 0.000002153 -0.000002935 4 1 -0.000005394 0.000003964 -0.000015832 5 1 0.000074534 -0.000081445 -0.000044615 6 1 0.000057580 0.000001882 -0.000089693 7 6 -0.000232537 0.000192813 -0.000000485 8 6 0.000017818 -0.000100406 0.000048106 9 6 0.000041766 -0.000013720 0.000101844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232537 RMS 0.000073278 Leave Link 716 at Fri Mar 13 15:26:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188926 RMS 0.000051944 Search for a saddle point. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.07766 0.00445 0.00866 0.01095 0.01499 Eigenvalues --- 0.02708 0.04367 0.09730 0.09827 0.09971 Eigenvalues --- 0.10270 0.12681 0.15161 0.16501 0.29524 Eigenvalues --- 0.34216 0.35810 0.36029 0.36135 0.36686 Eigenvalues --- 0.414961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.29695 0.66640 0.00116 -0.00133 0.00289 R6 R7 R8 R9 A1 1 0.00585 0.00553 0.17599 0.02207 -0.05430 A2 A3 A4 A5 A6 1 -0.12953 0.40646 0.01581 0.04246 -0.13339 A7 A8 A9 A10 A11 1 0.00560 -0.01647 0.00612 -0.02032 0.00723 A12 D1 D2 D3 D4 1 -0.00345 -0.17624 -0.20950 -0.02807 -0.06133 D5 D6 D7 D8 D9 1 0.21979 0.18654 0.05886 0.00336 0.15112 D10 D11 D12 1 0.09562 -0.09674 -0.15224 RFO step: Lambda0=5.766783286D-08 Lambda=-7.98387806D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081029 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23330 0.00000 0.00000 -0.00027 -0.00027 2.23304 R2 3.08680 0.00000 0.00000 0.00034 0.00034 3.08714 R3 2.07636 -0.00001 0.00000 -0.00003 -0.00003 2.07633 R4 2.06464 0.00000 0.00000 0.00001 0.00001 2.06465 R5 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R6 2.06020 0.00009 0.00000 0.00034 0.00034 2.06054 R7 2.06470 0.00009 0.00000 0.00034 0.00034 2.06504 R8 2.68652 -0.00009 0.00000 -0.00022 -0.00022 2.68631 R9 2.80041 0.00019 0.00000 0.00089 0.00089 2.80131 A1 1.83019 0.00000 0.00000 0.00007 0.00007 1.83026 A2 1.87596 0.00005 0.00000 0.00047 0.00047 1.87643 A3 1.30368 -0.00007 0.00000 -0.00009 -0.00009 1.30359 A4 2.01493 -0.00004 0.00000 -0.00013 -0.00013 2.01480 A5 1.98298 -0.00003 0.00000 -0.00027 -0.00027 1.98272 A6 2.23519 0.00008 0.00000 0.00023 0.00023 2.23542 A7 2.06460 -0.00001 0.00000 -0.00010 -0.00010 2.06450 A8 2.11704 0.00000 0.00000 0.00010 0.00010 2.11713 A9 2.09001 0.00001 0.00000 0.00009 0.00009 2.09011 A10 2.07094 -0.00007 0.00000 -0.00131 -0.00132 2.06962 A11 2.06483 0.00005 0.00000 -0.00003 -0.00004 2.06480 A12 2.09244 0.00000 0.00000 -0.00038 -0.00038 2.09205 D1 -1.20279 0.00001 0.00000 0.00076 0.00076 -1.20203 D2 1.77337 0.00001 0.00000 0.00142 0.00142 1.77479 D3 3.04540 0.00000 0.00000 0.00043 0.00043 3.04583 D4 -0.26162 0.00000 0.00000 0.00109 0.00109 -0.26054 D5 0.26300 -0.00002 0.00000 0.00106 0.00106 0.26406 D6 -3.04402 -0.00003 0.00000 0.00172 0.00172 -3.04231 D7 -1.35575 0.00003 0.00000 0.00333 0.00333 -1.35242 D8 1.43124 -0.00002 0.00000 -0.00230 -0.00229 1.42895 D9 0.38647 0.00001 0.00000 0.00343 0.00343 0.38990 D10 -3.10973 -0.00004 0.00000 -0.00220 -0.00220 -3.11192 D11 -3.10889 0.00003 0.00000 0.00283 0.00283 -3.10606 D12 -0.32190 -0.00002 0.00000 -0.00280 -0.00280 -0.32469 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-3.703760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:26:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.043583 -0.561622 -0.968049 2 1 0 -0.427160 -0.682214 0.773695 3 1 0 -0.326628 2.028128 -0.775886 4 1 0 -1.756511 1.285419 0.179856 5 1 0 1.848035 -1.222949 -0.019129 6 1 0 2.001392 0.434241 -0.887097 7 6 0 0.015496 0.024097 0.057861 8 6 0 -0.720921 1.221538 -0.153280 9 6 0 1.451747 -0.225439 -0.211184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.808262 0.000000 3 H 2.623126 3.123662 0.000000 4 H 2.823045 2.447733 1.873400 0.000000 5 H 2.143327 2.469307 3.983886 4.395936 0.000000 6 H 2.198025 3.146835 2.823565 3.998090 1.877010 7 C 1.181672 1.098744 2.197345 2.178491 2.217939 8 C 2.104275 2.137720 1.092563 1.089728 3.548668 9 C 1.633643 2.170005 2.925760 3.567705 1.090392 6 7 8 9 6 H 0.000000 7 C 2.237174 0.000000 8 C 2.927338 1.421532 0.000000 9 C 1.092770 1.482387 2.611049 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.359807 -0.341772 1.106578 2 1 0 0.032334 -1.491708 -0.232708 3 1 0 1.415376 1.291939 0.076769 4 1 0 2.214417 -0.397692 -0.050932 5 1 0 -2.181363 -0.418437 -0.020322 6 1 0 -1.408184 1.289462 0.071545 7 6 0 0.036515 -0.417016 -0.004104 8 6 0 1.310851 0.211456 -0.047031 9 6 0 -1.299495 0.216928 -0.107353 --------------------------------------------------------------------- Rotational constants (GHZ): 47.3011550 8.9881133 7.8921757 Leave Link 202 at Fri Mar 13 15:26:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9456569223 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:26:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:26:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:26:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.4732 Leave Link 401 at Fri Mar 13 15:26:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.787546736135 DIIS: error= 8.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.787546736135 IErMin= 1 ErrMin= 8.40D-05 ErrMax= 8.40D-05 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=5.82D-04 OVMax= 7.80D-04 Cycle 2 Pass 1 IDiag 1: E= -117.787547820566 Delta-E= -0.000001084431 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787547820566 IErMin= 2 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.104D+01 Coeff: -0.415D-01 0.104D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=1.27D-04 DE=-1.08D-06 OVMax= 2.90D-04 Cycle 3 Pass 1 IDiag 1: E= -117.787547824636 Delta-E= -0.000000004070 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.787547824636 IErMin= 2 ErrMin= 1.50D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-01 0.627D+00 0.425D+00 Coeff: -0.519D-01 0.627D+00 0.425D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=8.43D-05 DE=-4.07D-09 OVMax= 1.81D-04 Cycle 4 Pass 1 IDiag 1: E= -117.787547857419 Delta-E= -0.000000032783 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.787547857419 IErMin= 4 ErrMin= 7.98D-06 ErrMax= 7.98D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.124D+00 0.254D+00 0.637D+00 Coeff: -0.150D-01 0.124D+00 0.254D+00 0.637D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.73D-05 DE=-3.28D-08 OVMax= 9.89D-05 Cycle 5 Pass 1 IDiag 1: E= -117.787547862651 Delta-E= -0.000000005232 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787547862651 IErMin= 5 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.722D-01 0.147D-01 0.290D+00 0.765D+00 Coeff: 0.275D-02-0.722D-01 0.147D-01 0.290D+00 0.765D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=1.47D-05 DE=-5.23D-09 OVMax= 3.03D-05 Cycle 6 Pass 1 IDiag 1: E= -117.787547863519 Delta-E= -0.000000000868 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787547863519 IErMin= 6 ErrMin= 8.78D-07 ErrMax= 8.78D-07 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.469D-01-0.410D-01 0.337D-01 0.258D+00 0.794D+00 Coeff: 0.303D-02-0.469D-01-0.410D-01 0.337D-01 0.258D+00 0.794D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=5.16D-06 DE=-8.68D-10 OVMax= 1.96D-05 Cycle 7 Pass 1 IDiag 1: E= -117.787547863755 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.787547863755 IErMin= 7 ErrMin= 5.75D-07 ErrMax= 5.75D-07 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03 0.527D-02-0.117D-01-0.275D-01-0.102D+00 0.146D+00 Coeff-Com: 0.990D+00 Coeff: 0.111D-03 0.527D-02-0.117D-01-0.275D-01-0.102D+00 0.146D+00 Coeff: 0.990D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=4.98D-06 DE=-2.36D-10 OVMax= 1.48D-05 Cycle 8 Pass 1 IDiag 1: E= -117.787547863862 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.787547863862 IErMin= 8 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.217D-01 0.115D-01-0.164D-01-0.154D+00-0.276D+00 Coeff-Com: 0.208D+00 0.121D+01 Coeff: -0.119D-02 0.217D-01 0.115D-01-0.164D-01-0.154D+00-0.276D+00 Coeff: 0.208D+00 0.121D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=5.63D-06 DE=-1.07D-10 OVMax= 1.63D-05 Cycle 9 Pass 1 IDiag 1: E= -117.787547863920 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.787547863920 IErMin= 9 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-03 0.534D-02 0.577D-02 0.570D-02-0.259D-01-0.120D+00 Coeff-Com: -0.260D+00 0.489D+00 0.901D+00 Coeff: -0.434D-03 0.534D-02 0.577D-02 0.570D-02-0.259D-01-0.120D+00 Coeff: -0.260D+00 0.489D+00 0.901D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.29D-06 DE=-5.81D-11 OVMax= 6.94D-06 Cycle 10 Pass 1 IDiag 1: E= -117.787547863929 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.787547863929 IErMin=10 ErrMin= 4.87D-08 ErrMax= 4.87D-08 EMaxC= 1.00D-01 BMatC= 7.15D-13 BMatP= 5.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-04-0.180D-02 0.171D-04 0.633D-02 0.155D-01 0.244D-05 Coeff-Com: -0.164D+00 0.706D-02 0.374D+00 0.762D+00 Coeff: 0.425D-04-0.180D-02 0.171D-04 0.633D-02 0.155D-01 0.244D-05 Coeff: -0.164D+00 0.706D-02 0.374D+00 0.762D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=6.87D-07 DE=-9.15D-12 OVMax= 1.87D-06 Cycle 11 Pass 1 IDiag 1: E= -117.787547863929 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.36D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -117.787547863929 IErMin=11 ErrMin= 5.36D-09 ErrMax= 5.36D-09 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 7.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-04-0.495D-03-0.345D-03 0.691D-03 0.312D-02 0.640D-02 Coeff-Com: -0.664D-02-0.233D-01-0.400D-02 0.917D-01 0.933D+00 Coeff: 0.280D-04-0.495D-03-0.345D-03 0.691D-03 0.312D-02 0.640D-02 Coeff: -0.664D-02-0.233D-01-0.400D-02 0.917D-01 0.933D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=4.72D-08 DE=-4.55D-13 OVMax= 1.18D-07 SCF Done: E(UB+HF-LYP) = -117.787547864 A.U. after 11 cycles Convg = 0.2562D-08 -V/T = 2.0085 S**2 = 0.4737 KE= 1.167902334185D+02 PE=-4.118571403468D+02 EE= 1.073337021421D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.4737, after 0.0106 Leave Link 502 at Fri Mar 13 15:26:45 2009, MaxMem= 157286400 cpu: 22.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:26:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:26:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Mar 13 15:26:54 2009, MaxMem= 157286400 cpu: 5.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.07572372D-01-1.92326019D-01 3.43580180D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000307 -0.000008014 -0.000000645 2 1 0.000002320 0.000002755 0.000005144 3 1 0.000000848 -0.000001082 -0.000002190 4 1 -0.000002635 -0.000001977 -0.000010109 5 1 -0.000000274 -0.000005622 -0.000002167 6 1 0.000003050 -0.000005596 -0.000009399 7 6 -0.000020274 0.000024255 -0.000002478 8 6 0.000010084 -0.000014829 0.000011998 9 6 0.000007188 0.000010110 0.000009848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024255 RMS 0.000008842 Leave Link 716 at Fri Mar 13 15:26:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020200 RMS 0.000005209 Search for a saddle point. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.07813 0.00509 0.00882 0.01092 0.01375 Eigenvalues --- 0.02708 0.04365 0.09737 0.09830 0.09974 Eigenvalues --- 0.10286 0.12675 0.15132 0.16500 0.29599 Eigenvalues --- 0.34216 0.35831 0.36030 0.36136 0.36713 Eigenvalues --- 0.414791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.29726 0.66721 0.00117 -0.00124 0.00296 R6 R7 R8 R9 A1 1 0.00609 0.00583 0.17780 0.02117 -0.05197 A2 A3 A4 A5 A6 1 -0.13286 0.40721 0.01570 0.04385 -0.13452 A7 A8 A9 A10 A11 1 0.00562 -0.01682 0.00645 -0.01953 0.00748 A12 D1 D2 D3 D4 1 -0.00193 -0.17553 -0.20894 -0.02788 -0.06129 D5 D6 D7 D8 D9 1 0.21870 0.18529 0.05276 0.00600 0.14747 D10 D11 D12 1 0.10072 -0.09935 -0.14610 RFO step: Lambda0=6.477074294D-10 Lambda=-1.98645644D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019095 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23304 0.00001 0.00000 0.00001 0.00001 2.23305 R2 3.08714 0.00000 0.00000 0.00001 0.00001 3.08715 R3 2.07633 0.00000 0.00000 0.00001 0.00001 2.07633 R4 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R5 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R6 2.06054 0.00000 0.00000 0.00002 0.00002 2.06056 R7 2.06504 0.00000 0.00000 0.00002 0.00002 2.06505 R8 2.68631 -0.00002 0.00000 -0.00005 -0.00005 2.68626 R9 2.80131 0.00001 0.00000 0.00004 0.00004 2.80135 A1 1.83026 0.00000 0.00000 -0.00003 -0.00003 1.83023 A2 1.87643 0.00000 0.00000 0.00008 0.00008 1.87650 A3 1.30359 0.00000 0.00000 -0.00001 -0.00001 1.30358 A4 2.01480 0.00000 0.00000 -0.00001 -0.00001 2.01479 A5 1.98272 0.00000 0.00000 -0.00005 -0.00005 1.98267 A6 2.23542 0.00000 0.00000 0.00004 0.00004 2.23546 A7 2.06450 0.00000 0.00000 -0.00003 -0.00003 2.06447 A8 2.11713 0.00000 0.00000 -0.00001 -0.00001 2.11713 A9 2.09011 0.00000 0.00000 -0.00001 -0.00001 2.09010 A10 2.06962 0.00000 0.00000 -0.00010 -0.00010 2.06952 A11 2.06480 0.00000 0.00000 -0.00011 -0.00011 2.06469 A12 2.09205 0.00001 0.00000 0.00002 0.00002 2.09207 D1 -1.20203 0.00000 0.00000 -0.00017 -0.00017 -1.20219 D2 1.77479 0.00000 0.00000 -0.00050 -0.00050 1.77429 D3 3.04583 0.00000 0.00000 -0.00018 -0.00018 3.04565 D4 -0.26054 -0.00001 0.00000 -0.00052 -0.00052 -0.26105 D5 0.26406 0.00000 0.00000 -0.00011 -0.00011 0.26395 D6 -3.04231 -0.00001 0.00000 -0.00045 -0.00045 -3.04276 D7 -1.35242 0.00000 0.00000 0.00021 0.00021 -1.35221 D8 1.42895 0.00000 0.00000 -0.00038 -0.00038 1.42857 D9 0.38990 0.00000 0.00000 0.00018 0.00018 0.39008 D10 -3.11192 -0.00001 0.00000 -0.00041 -0.00041 -3.11233 D11 -3.10606 0.00000 0.00000 0.00012 0.00012 -3.10593 D12 -0.32469 0.00000 0.00000 -0.00046 -0.00046 -0.32515 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-9.608487D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1817 -DE/DX = 0.0 ! ! R2 R(1,9) 1.6336 -DE/DX = 0.0 ! ! R3 R(2,7) 1.0987 -DE/DX = 0.0 ! ! R4 R(3,8) 1.0926 -DE/DX = 0.0 ! ! R5 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0928 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4215 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4824 -DE/DX = 0.0 ! ! A1 A(1,7,2) 104.8664 -DE/DX = 0.0 ! ! A2 A(1,7,8) 107.5113 -DE/DX = 0.0 ! ! A3 A(1,7,9) 74.6902 -DE/DX = 0.0 ! ! A4 A(2,7,8) 115.4396 -DE/DX = 0.0 ! ! A5 A(2,7,9) 113.6012 -DE/DX = 0.0 ! ! A6 A(8,7,9) 128.08 -DE/DX = 0.0 ! ! A7 A(3,8,4) 118.2871 -DE/DX = 0.0 ! ! A8 A(3,8,7) 121.3029 -DE/DX = 0.0 ! ! A9 A(4,8,7) 119.7543 -DE/DX = 0.0 ! ! A10 A(5,9,6) 118.5807 -DE/DX = 0.0 ! ! A11 A(5,9,7) 118.3042 -DE/DX = 0.0 ! ! A12 A(6,9,7) 119.8658 -DE/DX = 0.0 ! ! D1 D(1,7,8,3) -68.8711 -DE/DX = 0.0 ! ! D2 D(1,7,8,4) 101.6882 -DE/DX = 0.0 ! ! D3 D(2,7,8,3) 174.5132 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -14.9276 -DE/DX = 0.0 ! ! D5 D(9,7,8,3) 15.1295 -DE/DX = 0.0 ! ! D6 D(9,7,8,4) -174.3112 -DE/DX = 0.0 ! ! D7 D(1,7,9,5) -77.4879 -DE/DX = 0.0 ! ! D8 D(1,7,9,6) 81.8727 -DE/DX = 0.0 ! ! D9 D(2,7,9,5) 22.3394 -DE/DX = 0.0 ! ! D10 D(2,7,9,6) -178.3 -DE/DX = 0.0 ! ! D11 D(8,7,9,5) -177.964 -DE/DX = 0.0 ! ! D12 D(8,7,9,6) -18.6035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 6 0.094 Angstoms. Leave Link 103 at Fri Mar 13 15:26:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.043583 -0.561622 -0.968049 2 1 0 -0.427160 -0.682214 0.773695 3 1 0 -0.326628 2.028128 -0.775886 4 1 0 -1.756511 1.285419 0.179856 5 1 0 1.848035 -1.222949 -0.019129 6 1 0 2.001392 0.434241 -0.887097 7 6 0 0.015496 0.024097 0.057861 8 6 0 -0.720921 1.221538 -0.153280 9 6 0 1.451747 -0.225439 -0.211184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.808262 0.000000 3 H 2.623126 3.123662 0.000000 4 H 2.823045 2.447733 1.873400 0.000000 5 H 2.143327 2.469307 3.983886 4.395936 0.000000 6 H 2.198025 3.146835 2.823565 3.998090 1.877010 7 C 1.181672 1.098744 2.197345 2.178491 2.217939 8 C 2.104275 2.137720 1.092563 1.089728 3.548668 9 C 1.633643 2.170005 2.925760 3.567705 1.090392 6 7 8 9 6 H 0.000000 7 C 2.237174 0.000000 8 C 2.927338 1.421532 0.000000 9 C 1.092770 1.482387 2.611049 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.359807 -0.341772 1.106578 2 1 0 0.032334 -1.491708 -0.232708 3 1 0 1.415376 1.291939 0.076769 4 1 0 2.214417 -0.397692 -0.050932 5 1 0 -2.181363 -0.418437 -0.020322 6 1 0 -1.408184 1.289462 0.071545 7 6 0 0.036515 -0.417016 -0.004104 8 6 0 1.310851 0.211456 -0.047031 9 6 0 -1.299495 0.216928 -0.107353 --------------------------------------------------------------------- Rotational constants (GHZ): 47.3011550 8.9881133 7.8921757 Leave Link 202 at Fri Mar 13 15:26:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21334 -10.19156 -10.17524 -0.80345 -0.66940 Alpha occ. eigenvalues -- -0.55852 -0.47114 -0.43474 -0.40241 -0.38007 Alpha occ. eigenvalues -- -0.35228 -0.18685 Alpha virt. eigenvalues -- -0.02992 0.05813 0.09228 0.10229 0.11081 Alpha virt. eigenvalues -- 0.15013 0.15489 0.23857 0.31939 0.38546 Alpha virt. eigenvalues -- 0.41810 0.43177 0.48565 0.50003 0.52747 Alpha virt. eigenvalues -- 0.55319 0.58342 0.64158 0.65052 0.65736 Alpha virt. eigenvalues -- 0.66422 0.71004 0.76281 0.82998 0.90195 Alpha virt. eigenvalues -- 0.93317 0.96200 1.00904 1.02987 1.16309 Alpha virt. eigenvalues -- 1.26513 1.33800 1.40613 1.42834 1.47689 Alpha virt. eigenvalues -- 1.48365 1.51031 1.55270 1.57650 1.60002 Alpha virt. eigenvalues -- 1.66939 1.70022 1.75749 1.79942 1.84058 Alpha virt. eigenvalues -- 1.86730 1.90895 1.96712 2.03245 2.11458 Alpha virt. eigenvalues -- 2.16011 2.16939 2.23400 2.27481 2.29908 Alpha virt. eigenvalues -- 2.44940 2.50754 2.62778 2.72546 2.92686 Beta occ. eigenvalues -- -10.21485 -10.20051 -10.16626 -0.80640 -0.66634 Beta occ. eigenvalues -- -0.56056 -0.47274 -0.43576 -0.40255 -0.38031 Beta occ. eigenvalues -- -0.35197 -0.17721 Beta virt. eigenvalues -- -0.04155 0.05900 0.09369 0.10123 0.11208 Beta virt. eigenvalues -- 0.14939 0.15519 0.23667 0.32016 0.38567 Beta virt. eigenvalues -- 0.41696 0.43811 0.47685 0.49921 0.53006 Beta virt. eigenvalues -- 0.56058 0.58885 0.63716 0.64764 0.65727 Beta virt. eigenvalues -- 0.66576 0.71107 0.75980 0.82949 0.90655 Beta virt. eigenvalues -- 0.92515 0.96344 1.01811 1.02639 1.15933 Beta virt. eigenvalues -- 1.26488 1.34357 1.40979 1.42804 1.47769 Beta virt. eigenvalues -- 1.48317 1.50250 1.55779 1.57560 1.60252 Beta virt. eigenvalues -- 1.67120 1.70510 1.75492 1.80445 1.83295 Beta virt. eigenvalues -- 1.86784 1.90978 1.96138 2.03832 2.11703 Beta virt. eigenvalues -- 2.16248 2.17043 2.23423 2.27578 2.30490 Beta virt. eigenvalues -- 2.44960 2.50623 2.62630 2.72611 2.92738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.652007 -0.017984 -0.001329 0.000606 0.002158 0.000962 2 H -0.017984 0.704780 0.009542 -0.015320 -0.011650 0.008353 3 H -0.001329 0.009542 0.686228 -0.052369 -0.000063 0.005374 4 H 0.000606 -0.015320 -0.052369 0.675989 -0.000290 -0.000180 5 H 0.002158 -0.011650 -0.000063 -0.000290 0.651186 -0.046134 6 H 0.000962 0.008353 0.005374 -0.000180 -0.046134 0.652514 7 C 0.239624 0.378479 -0.019387 -0.001642 -0.008062 -0.018469 8 C -0.028070 -0.034110 0.381552 0.372249 0.006566 -0.012464 9 C 0.034159 -0.041469 -0.014321 0.007111 0.375805 0.382324 7 8 9 1 H 0.239624 -0.028070 0.034159 2 H 0.378479 -0.034110 -0.041469 3 H -0.019387 0.381552 -0.014321 4 H -0.001642 0.372249 0.007111 5 H -0.008062 0.006566 0.375805 6 H -0.018469 -0.012464 0.382324 7 C 4.538952 0.573981 0.384055 8 C 0.573981 4.875657 -0.078648 9 C 0.384055 -0.078648 5.040809 Mulliken atomic charges: 1 1 H 0.117867 2 H 0.019380 3 H 0.004772 4 H 0.013845 5 H 0.030485 6 H 0.027719 7 C -0.067531 8 C -0.056714 9 C -0.089825 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.069717 8 C -0.038097 9 C -0.031620 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.146379 -0.005125 -0.000401 -0.001070 0.002909 0.000280 2 H -0.005125 0.005321 -0.000206 0.000775 -0.000921 0.000236 3 H -0.000401 -0.000206 -0.034391 0.002699 -0.000010 -0.000002 4 H -0.001070 0.000775 0.002699 -0.033537 0.000001 0.000012 5 H 0.002909 -0.000921 -0.000010 0.000001 0.031223 -0.002224 6 H 0.000280 0.000236 -0.000002 0.000012 -0.002224 0.032536 7 C -0.042381 0.002940 -0.001039 -0.002474 0.002370 0.001536 8 C -0.044466 -0.002808 0.005874 0.007297 0.000258 -0.000895 9 C 0.030865 0.003052 0.000961 -0.000103 -0.007582 -0.005251 7 8 9 1 H -0.042381 -0.044466 0.030865 2 H 0.002940 -0.002808 0.003052 3 H -0.001039 0.005874 0.000961 4 H -0.002474 0.007297 -0.000103 5 H 0.002370 0.000258 -0.007582 6 H 0.001536 -0.000895 -0.005251 7 C -0.130837 -0.031960 0.101730 8 C -0.031960 0.747208 0.001663 9 C 0.101730 0.001663 -0.796983 Mulliken atomic spin densities: 1 1 H 0.086991 2 H 0.003266 3 H -0.026516 4 H -0.026400 5 H 0.026024 6 H 0.026228 7 C -0.100116 8 C 0.682170 9 C -0.671648 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 200.1108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5276 Y= -0.4888 Z= 0.8733 Tot= 1.1314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7496 YY= -18.8322 ZZ= -22.0507 XY= 0.0316 XZ= -0.4650 YZ= 0.2483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2054 YY= 1.7119 ZZ= -1.5065 XY= 0.0316 XZ= -0.4650 YZ= 0.2483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7557 YYY= -0.0704 ZZZ= 1.8206 XYY= -0.2934 XXY= -1.6658 XXZ= 0.4589 XZZ= -0.5215 YZZ= -0.8177 YYZ= 0.0175 XYZ= 0.2094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.0630 YYYY= -51.9401 ZZZZ= -30.3319 XXXY= 0.0290 XXXZ= -0.3672 YYYX= -0.3263 YYYZ= 1.2263 ZZZX= -0.7380 ZZZY= 0.0201 XXYY= -39.6823 XXZZ= -42.7743 YYZZ= -15.2062 XXYZ= 0.4585 YYXZ= -0.1852 ZZXY= 0.1855 N-N= 6.994565692231D+01 E-N=-4.118571401914D+02 KE= 1.167902334185D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.03288 73.48879 26.22263 24.51322 2 H(1) 0.00104 2.31709 0.82680 0.77290 3 H(1) -0.00835 -18.65086 -6.65509 -6.22126 4 H(1) -0.00836 -18.69241 -6.66992 -6.23512 5 H(1) 0.00801 17.90599 6.38930 5.97280 6 H(1) 0.00826 18.45525 6.58529 6.15601 7 C(13) -0.01444 -8.11712 -2.89639 -2.70758 8 C(13) 0.07824 43.97760 15.69230 14.66935 9 C(13) -0.06190 -34.79162 -12.41452 -11.60524 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010100 0.015243 -0.005143 2 Atom 0.005842 -0.006019 0.000177 3 Atom -0.050399 0.047928 0.002471 4 Atom 0.012216 -0.013121 0.000905 5 Atom -0.008812 0.009419 -0.000607 6 Atom 0.051301 -0.047750 -0.003551 7 Atom 0.059355 0.049142 -0.108496 8 Atom -0.364663 -0.338684 0.703347 9 Atom 0.378673 0.345939 -0.724612 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.025642 -0.013923 0.006543 2 Atom 0.014315 0.000754 0.000378 3 Atom 0.003706 -0.000773 0.006079 4 Atom -0.044288 -0.001590 -0.003051 5 Atom -0.045509 0.001643 0.006610 6 Atom 0.003450 -0.002201 -0.010020 7 Atom 0.017983 -0.001511 0.017709 8 Atom -0.003878 -0.026290 -0.088139 9 Atom -0.004576 -0.089988 0.099896 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0341 -18.197 -6.493 -6.070 0.7577 -0.4557 0.4672 1 H(1) Bbb 0.0028 1.511 0.539 0.504 -0.3674 0.2939 0.8824 Bcc 0.0313 16.686 5.954 5.566 0.5394 0.8403 -0.0553 Baa -0.0156 -8.315 -2.967 -2.773 -0.5557 0.8314 0.0067 2 H(1) Bbb 0.0001 0.070 0.025 0.023 -0.0418 -0.0359 0.9985 Bcc 0.0155 8.244 2.942 2.750 0.8303 0.5546 0.0547 Baa -0.0506 -26.975 -9.625 -8.998 0.9991 -0.0388 0.0190 3 H(1) Bbb 0.0017 0.908 0.324 0.303 -0.0238 -0.1285 0.9914 Bcc 0.0489 26.067 9.301 8.695 0.0360 0.9910 0.1293 Baa -0.0468 -24.948 -8.902 -8.322 0.6002 0.7967 0.0710 4 H(1) Bbb 0.0011 0.608 0.217 0.203 -0.0529 -0.0490 0.9974 Bcc 0.0456 24.340 8.685 8.119 0.7981 -0.6024 0.0127 Baa -0.0468 -24.948 -8.902 -8.322 0.7648 0.6334 -0.1179 5 H(1) Bbb -0.0003 -0.164 -0.059 -0.055 0.1455 0.0085 0.9893 Bcc 0.0471 25.112 8.961 8.377 -0.6277 0.7738 0.0857 Baa -0.0500 -26.677 -9.519 -8.899 -0.0287 0.9774 0.2095 6 H(1) Bbb -0.0015 -0.823 -0.294 -0.274 0.0542 -0.2077 0.9767 Bcc 0.0515 27.500 9.813 9.173 0.9981 0.0394 -0.0470 Baa -0.1105 -14.833 -5.293 -4.948 0.0207 -0.1125 0.9934 7 C(13) Bbb 0.0371 4.976 1.776 1.660 -0.6208 0.7774 0.1010 Bcc 0.0735 9.857 3.517 3.288 0.7837 0.6188 0.0537 Baa -0.3670 -49.253 -17.575 -16.429 0.9603 0.2751 0.0462 8 C(13) Bbb -0.3443 -46.206 -16.487 -15.413 -0.2779 0.9578 0.0736 Bcc 0.7114 95.459 34.062 31.842 -0.0240 -0.0835 0.9962 Baa -0.7410 -99.430 -35.479 -33.166 0.0794 -0.0909 0.9927 9 C(13) Bbb 0.3505 47.038 16.784 15.690 0.3403 0.9385 0.0587 Bcc 0.3904 52.392 18.695 17.476 0.9369 -0.3332 -0.1055 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 13 15:27:01 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-10-3-4\FTS\UB3LYP\CC-pVDZ\C3H6\ALASORO\13-Mar-2009\0\\#p opt=(ts,readfc) guess=read freq geom=check ub3lyp/cc-pvdz\\stable and reopt wavefunction de ts4 de larticle\\0,1\H,0.0435826161,-0.561622454 6,-0.9680491234\H,-0.4271603559,-0.6822144424,0.7736947374\H,-0.326627 8879,2.0281284514,-0.775886337\H,-1.7565108016,1.2854192112,0.17985612 29\H,1.8480346292,-1.2229490247,-0.0191288399\H,2.0013917089,0.4342408 811,-0.887097199\C,0.0154957216,0.0240974417,0.0578612775\C,-0.7209205 707,1.2215376216,-0.1532796357\C,1.4517466403,-0.2254391753,-0.2111840 127\\Version=EM64L-G03RevE.01\State=1-A\HF=-117.7875479\S2=0.473697\S2 -1=0.\S2A=0.010566\RMSD=2.562e-09\RMSF=8.842e-06\Thermal=0.\Dipole=-0. 0245784,-0.3876141,-0.2174261\PG=C01 [X(C3H6)]\\@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Leave Link 9999 at Fri Mar 13 15:27:02 2009, MaxMem= 157286400 cpu: 0.0 Job cpu time: 0 days 0 hours 5 minutes 48.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 13 15:27:02 2009. (Enter /apps/gaussian/g03_e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/CC-pVDZ Freq ----------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; Leave Link 1 at Fri Mar 13 15:27:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ------------------------------------------------ stable and reopt wavefunction de ts4 de larticle ------------------------------------------------ Redundant internal coordinates taken from checkpoint file: /work/alasoro/13march/aurelie_opt+freq_ts4_dftuccpvdz_tschk1.chk Charge = 0 Multiplicity = 1 H,0,0.0435826161,-0.5616224546,-0.9680491234 H,0,-0.4271603559,-0.6822144424,0.7736947374 H,0,-0.3266278879,2.0281284514,-0.775886337 H,0,-1.7565108016,1.2854192112,0.1798561229 H,0,1.8480346292,-1.2229490247,-0.0191288399 H,0,2.0013917089,0.4342408811,-0.887097199 C,0,0.0154957216,0.0240974417,0.0578612775 C,0,-0.7209205707,1.2215376216,-0.1532796357 C,0,1.4517466403,-0.2254391753,-0.2111840127 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 IAtWgt= 1 1 1 1 1 1 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 1 0 0 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 Leave Link 101 at Fri Mar 13 15:27:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1817 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.6336 calculate D2E/DX2 analytically ! ! R3 R(2,7) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(4,8) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.0928 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.4215 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4824 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 104.8664 calculate D2E/DX2 analytically ! ! A2 A(1,7,8) 107.5113 calculate D2E/DX2 analytically ! ! A3 A(1,7,9) 74.6902 calculate D2E/DX2 analytically ! ! A4 A(2,7,8) 115.4396 calculate D2E/DX2 analytically ! ! A5 A(2,7,9) 113.6012 calculate D2E/DX2 analytically ! ! A6 A(8,7,9) 128.08 calculate D2E/DX2 analytically ! ! A7 A(3,8,4) 118.2871 calculate D2E/DX2 analytically ! ! A8 A(3,8,7) 121.3029 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 119.7543 calculate D2E/DX2 analytically ! ! A10 A(5,9,6) 118.5807 calculate D2E/DX2 analytically ! ! A11 A(5,9,7) 118.3042 calculate D2E/DX2 analytically ! ! A12 A(6,9,7) 119.8658 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,3) -68.8711 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,4) 101.6882 calculate D2E/DX2 analytically ! ! D3 D(2,7,8,3) 174.5132 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -14.9276 calculate D2E/DX2 analytically ! ! D5 D(9,7,8,3) 15.1295 calculate D2E/DX2 analytically ! ! D6 D(9,7,8,4) -174.3112 calculate D2E/DX2 analytically ! ! D7 D(1,7,9,5) -77.4879 calculate D2E/DX2 analytically ! ! D8 D(1,7,9,6) 81.8727 calculate D2E/DX2 analytically ! ! D9 D(2,7,9,5) 22.3394 calculate D2E/DX2 analytically ! ! D10 D(2,7,9,6) -178.3 calculate D2E/DX2 analytically ! ! D11 D(8,7,9,5) -177.964 calculate D2E/DX2 analytically ! ! D12 D(8,7,9,6) -18.6035 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 13 15:27:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.043583 -0.561622 -0.968049 2 1 0 -0.427160 -0.682214 0.773695 3 1 0 -0.326628 2.028128 -0.775886 4 1 0 -1.756511 1.285419 0.179856 5 1 0 1.848035 -1.222949 -0.019129 6 1 0 2.001392 0.434241 -0.887097 7 6 0 0.015496 0.024097 0.057861 8 6 0 -0.720921 1.221538 -0.153280 9 6 0 1.451747 -0.225439 -0.211184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.808262 0.000000 3 H 2.623126 3.123662 0.000000 4 H 2.823045 2.447733 1.873400 0.000000 5 H 2.143327 2.469307 3.983886 4.395936 0.000000 6 H 2.198025 3.146835 2.823565 3.998090 1.877010 7 C 1.181672 1.098744 2.197345 2.178491 2.217939 8 C 2.104275 2.137720 1.092563 1.089728 3.548668 9 C 1.633643 2.170005 2.925760 3.567705 1.090392 6 7 8 9 6 H 0.000000 7 C 2.237174 0.000000 8 C 2.927338 1.421532 0.000000 9 C 1.092770 1.482387 2.611049 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.359807 -0.341772 1.106578 2 1 0 0.032334 -1.491708 -0.232708 3 1 0 1.415376 1.291939 0.076769 4 1 0 2.214417 -0.397692 -0.050932 5 1 0 -2.181363 -0.418437 -0.020322 6 1 0 -1.408184 1.289462 0.071545 7 6 0 0.036515 -0.417016 -0.004104 8 6 0 1.310851 0.211456 -0.047031 9 6 0 -1.299495 0.216928 -0.107353 --------------------------------------------------------------------- Rotational constants (GHZ): 47.3011550 8.9881133 7.8921757 Leave Link 202 at Fri Mar 13 15:27:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9456569223 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 13 15:27:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 13 15:27:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 13 15:27:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/13march/aurelie_opt+freq_ts4_dftuccpvdz_tschk1.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.4737 Leave Link 401 at Fri Mar 13 15:27:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 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= -117.787547863929 DIIS: error= 1.57D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.787547863929 IErMin= 1 ErrMin= 1.57D-09 ErrMax= 1.57D-09 EMaxC= 1.00D-01 BMatC= 1.03D-15 BMatP= 1.03D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.49D-10 MaxDP=6.67D-09 OVMax= 1.45D-08 SCF Done: E(UB+HF-LYP) = -117.787547864 A.U. after 1 cycles Convg = 0.4486D-09 -V/T = 2.0085 S**2 = 0.4737 KE= 1.167902334270D+02 PE=-4.118571401998D+02 EE= 1.073337019866D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.4737, after 0.0106 Leave Link 502 at Fri Mar 13 15:27:16 2009, MaxMem= 157286400 cpu: 2.7 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 13 15:27:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 13 15:27:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 13 15:27:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 13 15:28:42 2009, MaxMem= 157286400 cpu: 79.9 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 40.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 13 15:30:17 2009, MaxMem= 157286400 cpu: 58.6 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21334 -10.19156 -10.17524 -0.80345 -0.66940 Alpha occ. eigenvalues -- -0.55852 -0.47114 -0.43474 -0.40241 -0.38007 Alpha occ. eigenvalues -- -0.35228 -0.18685 Alpha virt. eigenvalues -- -0.02992 0.05813 0.09228 0.10229 0.11081 Alpha virt. eigenvalues -- 0.15013 0.15489 0.23857 0.31939 0.38546 Alpha virt. eigenvalues -- 0.41810 0.43177 0.48565 0.50003 0.52747 Alpha virt. eigenvalues -- 0.55319 0.58342 0.64158 0.65052 0.65736 Alpha virt. eigenvalues -- 0.66422 0.71004 0.76281 0.82998 0.90195 Alpha virt. eigenvalues -- 0.93317 0.96200 1.00904 1.02987 1.16309 Alpha virt. eigenvalues -- 1.26513 1.33800 1.40613 1.42834 1.47689 Alpha virt. eigenvalues -- 1.48365 1.51031 1.55270 1.57650 1.60002 Alpha virt. eigenvalues -- 1.66939 1.70022 1.75749 1.79942 1.84058 Alpha virt. eigenvalues -- 1.86730 1.90895 1.96712 2.03245 2.11458 Alpha virt. eigenvalues -- 2.16011 2.16939 2.23400 2.27481 2.29908 Alpha virt. eigenvalues -- 2.44940 2.50754 2.62778 2.72546 2.92686 Beta occ. eigenvalues -- -10.21485 -10.20051 -10.16626 -0.80640 -0.66634 Beta occ. eigenvalues -- -0.56056 -0.47274 -0.43576 -0.40255 -0.38031 Beta occ. eigenvalues -- -0.35197 -0.17721 Beta virt. eigenvalues -- -0.04155 0.05900 0.09369 0.10123 0.11208 Beta virt. eigenvalues -- 0.14939 0.15519 0.23667 0.32016 0.38567 Beta virt. eigenvalues -- 0.41696 0.43811 0.47685 0.49921 0.53006 Beta virt. eigenvalues -- 0.56058 0.58885 0.63716 0.64764 0.65727 Beta virt. eigenvalues -- 0.66576 0.71107 0.75980 0.82949 0.90655 Beta virt. eigenvalues -- 0.92515 0.96344 1.01811 1.02639 1.15933 Beta virt. eigenvalues -- 1.26488 1.34357 1.40979 1.42804 1.47769 Beta virt. eigenvalues -- 1.48317 1.50250 1.55779 1.57560 1.60252 Beta virt. eigenvalues -- 1.67120 1.70510 1.75492 1.80445 1.83295 Beta virt. eigenvalues -- 1.86784 1.90978 1.96138 2.03832 2.11703 Beta virt. eigenvalues -- 2.16248 2.17043 2.23423 2.27578 2.30490 Beta virt. eigenvalues -- 2.44960 2.50623 2.62630 2.72611 2.92738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.652007 -0.017984 -0.001329 0.000606 0.002158 0.000962 2 H -0.017984 0.704780 0.009542 -0.015320 -0.011650 0.008353 3 H -0.001329 0.009542 0.686228 -0.052369 -0.000063 0.005374 4 H 0.000606 -0.015320 -0.052369 0.675989 -0.000290 -0.000180 5 H 0.002158 -0.011650 -0.000063 -0.000290 0.651186 -0.046134 6 H 0.000962 0.008353 0.005374 -0.000180 -0.046134 0.652514 7 C 0.239624 0.378479 -0.019387 -0.001642 -0.008062 -0.018469 8 C -0.028070 -0.034110 0.381552 0.372249 0.006566 -0.012464 9 C 0.034159 -0.041469 -0.014321 0.007111 0.375805 0.382324 7 8 9 1 H 0.239624 -0.028070 0.034159 2 H 0.378479 -0.034110 -0.041469 3 H -0.019387 0.381552 -0.014321 4 H -0.001642 0.372249 0.007111 5 H -0.008062 0.006566 0.375805 6 H -0.018469 -0.012464 0.382324 7 C 4.538952 0.573981 0.384055 8 C 0.573981 4.875657 -0.078648 9 C 0.384055 -0.078648 5.040809 Mulliken atomic charges: 1 1 H 0.117867 2 H 0.019380 3 H 0.004772 4 H 0.013845 5 H 0.030485 6 H 0.027719 7 C -0.067531 8 C -0.056714 9 C -0.089825 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.069717 8 C -0.038097 9 C -0.031620 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.146379 -0.005125 -0.000401 -0.001070 0.002909 0.000280 2 H -0.005125 0.005321 -0.000206 0.000775 -0.000921 0.000236 3 H -0.000401 -0.000206 -0.034391 0.002699 -0.000010 -0.000002 4 H -0.001070 0.000775 0.002699 -0.033537 0.000001 0.000012 5 H 0.002909 -0.000921 -0.000010 0.000001 0.031223 -0.002224 6 H 0.000280 0.000236 -0.000002 0.000012 -0.002224 0.032537 7 C -0.042381 0.002940 -0.001039 -0.002474 0.002370 0.001536 8 C -0.044466 -0.002808 0.005874 0.007297 0.000258 -0.000895 9 C 0.030865 0.003052 0.000961 -0.000103 -0.007582 -0.005251 7 8 9 1 H -0.042381 -0.044466 0.030865 2 H 0.002940 -0.002808 0.003052 3 H -0.001039 0.005874 0.000961 4 H -0.002474 0.007297 -0.000103 5 H 0.002370 0.000258 -0.007582 6 H 0.001536 -0.000895 -0.005251 7 C -0.130837 -0.031960 0.101730 8 C -0.031960 0.747208 0.001663 9 C 0.101730 0.001663 -0.796983 Mulliken atomic spin densities: 1 1 H 0.086991 2 H 0.003266 3 H -0.026516 4 H -0.026400 5 H 0.026024 6 H 0.026228 7 C -0.100116 8 C 0.682170 9 C -0.671648 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 H 0.187082 2 H 0.030572 3 H 0.018225 4 H 0.036770 5 H 0.045510 6 H 0.029887 7 C -0.037128 8 C -0.103656 9 C -0.207261 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.180525 8 C -0.048661 9 C -0.131864 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 200.1108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5276 Y= -0.4888 Z= 0.8733 Tot= 1.1314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7496 YY= -18.8322 ZZ= -22.0507 XY= 0.0316 XZ= -0.4650 YZ= 0.2483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2054 YY= 1.7119 ZZ= -1.5065 XY= 0.0316 XZ= -0.4650 YZ= 0.2483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7557 YYY= -0.0704 ZZZ= 1.8206 XYY= -0.2934 XXY= -1.6658 XXZ= 0.4589 XZZ= -0.5215 YZZ= -0.8177 YYZ= 0.0175 XYZ= 0.2094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.0630 YYYY= -51.9401 ZZZZ= -30.3319 XXXY= 0.0290 XXXZ= -0.3672 YYYX= -0.3263 YYYZ= 1.2263 ZZZX= -0.7380 ZZZY= 0.0201 XXYY= -39.6823 XXZZ= -42.7743 YYZZ= -15.2062 XXYZ= 0.4585 YYXZ= -0.1852 ZZXY= 0.1855 N-N= 6.994565692231D+01 E-N=-4.118571402342D+02 KE= 1.167902334270D+02 Exact polarizability: 66.010 0.764 33.035 -0.405 0.018 23.094 Approx polarizability: 110.902 0.851 43.751 0.729 -0.500 34.319 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.03288 73.48879 26.22263 24.51322 2 H(1) 0.00104 2.31709 0.82679 0.77290 3 H(1) -0.00835 -18.65086 -6.65509 -6.22126 4 H(1) -0.00836 -18.69241 -6.66992 -6.23512 5 H(1) 0.00801 17.90601 6.38931 5.97280 6 H(1) 0.00826 18.45527 6.58530 6.15601 7 C(13) -0.01444 -8.11711 -2.89639 -2.70758 8 C(13) 0.07824 43.97760 15.69230 14.66935 9 C(13) -0.06190 -34.79164 -12.41452 -11.60524 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010100 0.015243 -0.005143 2 Atom 0.005842 -0.006019 0.000177 3 Atom -0.050399 0.047928 0.002471 4 Atom 0.012216 -0.013121 0.000905 5 Atom -0.008812 0.009419 -0.000607 6 Atom 0.051301 -0.047750 -0.003551 7 Atom 0.059355 0.049142 -0.108496 8 Atom -0.364663 -0.338684 0.703347 9 Atom 0.378673 0.345939 -0.724612 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.025642 -0.013923 0.006543 2 Atom 0.014315 0.000754 0.000378 3 Atom 0.003706 -0.000773 0.006079 4 Atom -0.044288 -0.001590 -0.003051 5 Atom -0.045509 0.001643 0.006610 6 Atom 0.003450 -0.002201 -0.010020 7 Atom 0.017983 -0.001511 0.017709 8 Atom -0.003878 -0.026290 -0.088139 9 Atom -0.004576 -0.089988 0.099896 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0341 -18.197 -6.493 -6.070 0.7577 -0.4557 0.4672 1 H(1) Bbb 0.0028 1.511 0.539 0.504 -0.3674 0.2939 0.8824 Bcc 0.0313 16.686 5.954 5.566 0.5394 0.8403 -0.0553 Baa -0.0156 -8.315 -2.967 -2.773 -0.5557 0.8314 0.0067 2 H(1) Bbb 0.0001 0.070 0.025 0.023 -0.0418 -0.0359 0.9985 Bcc 0.0155 8.244 2.942 2.750 0.8303 0.5546 0.0547 Baa -0.0506 -26.975 -9.625 -8.998 0.9991 -0.0388 0.0190 3 H(1) Bbb 0.0017 0.908 0.324 0.303 -0.0238 -0.1285 0.9914 Bcc 0.0489 26.067 9.301 8.695 0.0360 0.9910 0.1293 Baa -0.0468 -24.948 -8.902 -8.322 0.6002 0.7967 0.0710 4 H(1) Bbb 0.0011 0.608 0.217 0.203 -0.0529 -0.0490 0.9974 Bcc 0.0456 24.340 8.685 8.119 0.7981 -0.6024 0.0127 Baa -0.0468 -24.948 -8.902 -8.322 0.7648 0.6334 -0.1179 5 H(1) Bbb -0.0003 -0.164 -0.059 -0.055 0.1455 0.0085 0.9893 Bcc 0.0471 25.112 8.961 8.377 -0.6277 0.7738 0.0857 Baa -0.0500 -26.677 -9.519 -8.899 -0.0287 0.9774 0.2095 6 H(1) Bbb -0.0015 -0.823 -0.294 -0.274 0.0542 -0.2077 0.9767 Bcc 0.0515 27.500 9.813 9.173 0.9981 0.0394 -0.0470 Baa -0.1105 -14.833 -5.293 -4.948 0.0207 -0.1125 0.9934 7 C(13) Bbb 0.0371 4.976 1.776 1.660 -0.6208 0.7774 0.1010 Bcc 0.0735 9.857 3.517 3.288 0.7837 0.6188 0.0537 Baa -0.3670 -49.253 -17.575 -16.429 0.9603 0.2751 0.0462 8 C(13) Bbb -0.3443 -46.206 -16.487 -15.413 -0.2779 0.9578 0.0736 Bcc 0.7114 95.459 34.062 31.842 -0.0240 -0.0835 0.9962 Baa -0.7410 -99.430 -35.479 -33.166 0.0794 -0.0909 0.9927 9 C(13) Bbb 0.3505 47.038 16.784 15.690 0.3403 0.9385 0.0587 Bcc 0.3904 52.392 18.695 17.476 0.9369 -0.3332 -0.1055 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 13 15:30:19 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 13 15:30:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 13 15:30:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Fri Mar 13 15:32:08 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.07572423D-01-1.92325977D-01 3.43580210D-01 Polarizability= 6.60099181D+01 7.64182815D-01 3.30354019D+01 -4.04806051D-01 1.78057231D-02 2.30941240D+01 Full mass-weighted force constant matrix: Low frequencies ----1425.3962 -13.0793 -0.0010 -0.0010 -0.0004 4.8489 Low frequencies --- 20.1045 342.1178 397.8327 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.8077228 0.4319362 8.6881672 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 A A A Frequencies -- -1425.3960 342.1173 397.8311 Red. masses -- 1.3122 1.0879 1.8797 Frc consts -- 1.5708 0.0750 0.1753 IR Inten -- 315.7686 5.8097 1.1558 Atom AN X Y Z X Y Z X Y Z 1 1 0.82 -0.50 0.18 0.01 -0.11 0.02 0.07 0.17 0.01 2 1 -0.01 0.02 -0.14 -0.02 0.01 0.00 -0.02 0.17 0.03 3 1 0.02 0.02 0.01 0.01 0.03 -0.37 0.51 -0.12 0.15 4 1 0.02 0.01 0.00 -0.01 -0.04 0.62 -0.07 -0.37 -0.07 5 1 -0.02 0.02 0.04 -0.01 -0.05 -0.61 0.08 -0.37 0.01 6 1 -0.02 0.01 0.02 -0.07 -0.04 0.27 -0.51 -0.12 0.06 7 6 -0.08 -0.02 0.10 -0.01 0.02 0.00 0.00 0.18 -0.01 8 6 0.04 0.03 -0.02 0.01 0.00 -0.06 0.13 -0.07 0.00 9 6 -0.03 0.03 -0.09 0.01 0.00 0.06 -0.14 -0.07 -0.01 4 5 6 A A A Frequencies -- 529.2446 575.2353 597.9194 Red. masses -- 1.2192 1.1463 1.3500 Frc consts -- 0.2012 0.2235 0.2844 IR Inten -- 14.6066 50.0129 47.4877 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.10 -0.03 -0.01 0.09 -0.08 -0.04 0.26 0.04 2 1 -0.03 -0.01 -0.04 0.03 -0.03 0.06 -0.03 -0.05 0.23 3 1 -0.02 -0.03 0.31 -0.04 0.03 -0.28 -0.06 -0.09 0.80 4 1 -0.02 -0.03 0.67 0.02 0.01 0.29 0.00 0.03 0.15 5 1 -0.01 0.04 0.37 0.04 0.01 0.60 0.00 0.01 -0.14 6 1 0.06 0.07 -0.45 0.03 -0.09 0.66 0.03 -0.06 0.38 7 6 -0.02 0.01 -0.12 0.01 -0.01 -0.04 0.01 -0.03 0.08 8 6 0.00 0.00 -0.02 0.01 -0.01 0.03 -0.02 0.01 -0.14 9 6 0.00 -0.02 0.07 -0.02 0.01 -0.09 0.02 0.01 -0.06 7 8 9 A A A Frequencies -- 800.9673 907.3722 932.1051 Red. masses -- 1.2481 1.1772 2.3146 Frc consts -- 0.4718 0.5711 1.1848 IR Inten -- 14.4777 0.9053 2.5299 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 0.50 0.04 0.05 0.00 0.01 -0.14 0.00 -0.08 2 1 -0.08 -0.11 0.41 0.31 0.00 0.10 0.13 -0.14 0.15 3 1 -0.16 0.01 -0.04 0.47 0.02 -0.01 0.00 0.05 0.03 4 1 0.05 0.08 -0.24 -0.33 -0.36 -0.04 0.39 0.29 0.00 5 1 0.00 -0.02 -0.29 -0.25 0.29 -0.06 -0.57 0.42 -0.12 6 1 0.02 -0.04 0.17 0.50 -0.05 0.10 0.20 0.08 -0.03 7 6 -0.04 -0.01 -0.11 -0.03 0.02 -0.01 0.05 -0.10 -0.02 8 6 -0.01 -0.02 0.08 -0.05 0.07 0.01 0.20 0.03 0.00 9 6 0.01 -0.01 0.03 0.01 -0.08 0.00 -0.25 0.01 0.02 10 11 12 A A A Frequencies -- 1168.1029 1230.0422 1247.4357 Red. masses -- 1.8369 1.1837 1.3563 Frc consts -- 1.4767 1.0552 1.2434 IR Inten -- 8.3709 11.3749 29.0675 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.05 0.06 -0.08 -0.59 -0.03 0.21 0.26 0.06 2 1 -0.28 0.26 -0.27 0.33 -0.07 0.67 0.77 0.11 -0.35 3 1 -0.44 -0.04 -0.01 -0.22 -0.05 0.10 -0.31 -0.07 -0.02 4 1 0.25 0.24 -0.01 0.03 0.03 -0.03 -0.07 -0.06 0.02 5 1 -0.20 0.19 0.00 0.04 -0.03 0.03 -0.08 0.06 -0.05 6 1 0.54 -0.11 0.07 0.02 0.02 -0.02 -0.08 0.04 -0.02 7 6 -0.06 0.19 0.04 0.01 0.10 -0.05 0.10 0.03 0.04 8 6 0.04 -0.10 -0.01 -0.02 -0.05 -0.01 -0.08 -0.09 0.00 9 6 0.03 -0.15 -0.02 0.00 0.02 0.00 -0.06 0.04 0.00 13 14 15 A A A Frequencies -- 1387.7209 1443.9633 1502.6736 Red. masses -- 1.2004 1.2044 2.0625 Frc consts -- 1.3620 1.4796 2.7439 IR Inten -- 1.3699 9.6596 24.5637 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.10 0.00 0.01 -0.02 -0.03 0.22 -0.14 0.02 2 1 -0.39 0.00 0.06 -0.19 -0.01 0.00 -0.48 0.03 0.06 3 1 -0.37 0.05 0.00 -0.34 0.06 0.00 0.56 -0.14 -0.01 4 1 -0.30 -0.40 -0.02 -0.24 -0.37 -0.02 0.14 0.43 0.06 5 1 -0.32 0.42 0.02 0.27 -0.47 -0.06 -0.06 -0.05 -0.05 6 1 -0.37 -0.06 0.01 0.56 0.11 -0.02 0.21 0.04 -0.01 7 6 0.12 0.01 0.00 0.06 -0.01 0.01 0.22 0.04 0.00 8 6 0.00 0.03 0.01 0.03 0.03 0.00 -0.18 -0.06 0.01 9 6 0.01 -0.03 -0.01 -0.10 0.04 0.00 -0.09 0.01 -0.02 16 17 18 A A A Frequencies -- 2421.1836 3112.5542 3146.7698 Red. masses -- 1.0604 1.0854 1.0509 Frc consts -- 3.6625 6.1953 6.1312 IR Inten -- 12.2425 8.8503 1.0649 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.01 0.98 0.00 -0.01 0.03 0.00 0.00 0.00 2 1 -0.01 -0.04 -0.03 0.00 0.97 0.21 0.00 0.02 0.01 3 1 0.01 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.29 -0.03 4 1 0.01 0.00 0.00 0.05 -0.03 0.00 -0.18 0.13 0.00 5 1 0.00 -0.01 0.02 -0.02 -0.02 0.01 -0.47 -0.36 0.04 6 1 0.01 0.01 0.02 0.01 -0.05 -0.01 -0.06 0.70 0.11 7 6 0.01 -0.01 -0.06 0.00 -0.08 -0.02 -0.01 0.00 0.00 8 6 0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.00 9 6 -0.01 0.01 -0.02 0.00 0.01 0.00 0.05 -0.03 -0.01 19 20 21 A A A Frequencies -- 3150.5387 3259.6657 3267.1027 Red. masses -- 1.0533 1.1170 1.1193 Frc consts -- 6.1597 6.9930 7.0390 IR Inten -- 7.6026 8.4250 7.9536 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 0.06 0.01 3 1 0.06 0.74 0.08 -0.06 -0.58 -0.07 0.01 0.05 0.01 4 1 0.46 -0.32 -0.01 0.66 -0.44 0.00 -0.06 0.04 0.00 5 1 -0.19 -0.14 0.01 0.06 0.04 -0.01 0.62 0.44 -0.06 6 1 -0.03 0.28 0.04 0.00 0.06 0.01 -0.07 0.61 0.10 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 6 -0.05 -0.04 -0.01 -0.05 0.08 0.01 0.01 -0.01 0.00 9 6 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.09 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 38.15427 200.79200 228.67474 X 0.99996 0.00286 -0.00874 Y -0.00265 0.99972 0.02371 Z 0.00880 -0.02369 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.27009 0.43136 0.37876 Rotational constants (GHZ): 47.30115 8.98811 7.89218 1 imaginary frequencies ignored. Zero-point vibrational energy 187936.6 (Joules/Mol) 44.91792 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 492.23 572.39 761.46 827.63 860.27 (Kelvin) 1152.41 1305.50 1341.09 1680.64 1769.75 1794.78 1996.62 2077.54 2162.01 3483.54 4478.27 4527.49 4532.92 4689.93 4700.63 Zero-point correction= 0.071581 (Hartree/Particle) Thermal correction to Energy= 0.075879 Thermal correction to Enthalpy= 0.076823 Thermal correction to Gibbs Free Energy= 0.046624 Sum of electronic and zero-point Energies= -117.715967 Sum of electronic and thermal Energies= -117.711669 Sum of electronic and thermal Enthalpies= -117.710725 Sum of electronic and thermal Free Energies= -117.740924 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.615 14.798 63.560 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.087 Vibrational 45.837 8.836 4.338 Vibration 1 0.721 1.591 1.202 Vibration 2 0.764 1.475 0.971 Vibration 3 0.884 1.185 0.589 Vibration 4 0.932 1.085 0.494 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.358603D-21 -21.445386 -49.379826 Total V=0 0.301747D+12 11.479644 26.432856 Vib (Bot) 0.223335D-32 -32.651043 -75.181805 Vib (Bot) 1 0.542025D+00 -0.265981 -0.612444 Vib (Bot) 2 0.448730D+00 -0.348015 -0.801333 Vib (Bot) 3 0.302396D+00 -0.519424 -1.196018 Vib (Bot) 4 0.266167D+00 -0.574846 -1.323631 Vib (Bot) 5 0.250267D+00 -0.601597 -1.385229 Vib (V=0) 0.187926D+01 0.273986 0.630877 Vib (V=0) 1 0.123742D+01 0.092518 0.213030 Vib (V=0) 2 0.117183D+01 0.068866 0.158569 Vib (V=0) 3 0.108433D+01 0.035162 0.080964 Vib (V=0) 4 0.106643D+01 0.027933 0.064318 Vib (V=0) 5 0.105914D+01 0.024952 0.057454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.149831D+05 4.175600 9.614675 stable and reopt wavefunction de ts4 d e larticle IR Spectrum 33 33 3 2 1 1 1 11 1 22 11 1 4 5 4 3 22 1 99 8 55 5 3 3 66 54 1 2 0 4 8 43 6 30 0 97 2 9 4 70 17 3 1 3 4 8 70 8 27 1 85 9 8 2 XX XX X X X X X XX X XX X XX X X X XX X X X X X XX X X XX X X XX X X X X X XX X X XX X X X X X XX X XX X X X XX X XX X X X X XX X X X XX X X XX X X XX X X XX X XX X XX XX XX XX XX XX XX XX X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000307 -0.000008014 -0.000000646 2 1 0.000002318 0.000002753 0.000005146 3 1 0.000000848 -0.000001082 -0.000002191 4 1 -0.000002636 -0.000001977 -0.000010110 5 1 -0.000000274 -0.000005621 -0.000002168 6 1 0.000003048 -0.000005598 -0.000009397 7 6 -0.000020273 0.000024256 -0.000002479 8 6 0.000010084 -0.000014826 0.000012000 9 6 0.000007192 0.000010110 0.000009845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024256 RMS 0.000008842 Force constants in Cartesian coordinates: 1 2 3 4 5 1 -0.415391D-01 2 0.188435D-01 0.706572D-01 3 0.351384D-01 0.722870D-01 0.166108D+00 4 0.309472D-02 0.150183D-02 -0.385045D-02 0.997766D-01 5 0.695716D-02 0.462644D-02 -0.698017D-02 0.683691D-01 0.168646D+00 6 0.141877D-01 0.119333D-01 -0.144352D-01 -0.829859D-01 -0.127866D+00 7 -0.728105D-03 0.527478D-03 0.534091D-03 0.168125D-04 0.399980D-02 8 0.173163D-03 0.576195D-03 -0.457642D-03 0.367474D-02 -0.276724D-02 9 -0.394847D-03 0.112628D-02 -0.144678D-04 0.132499D-02 0.224229D-02 10 -0.105189D-02 0.351319D-03 0.315449D-03 0.442691D-03 -0.450960D-03 11 0.151871D-02 -0.108479D-03 -0.557619D-03 -0.685486D-03 0.272258D-03 12 -0.563833D-03 0.970862D-03 0.448546D-03 -0.152399D-02 -0.207530D-02 13 -0.727244D-03 0.364154D-02 0.174514D-02 0.659150D-03 -0.205432D-03 14 -0.130463D-02 0.175028D-02 0.453335D-03 0.627169D-04 0.503242D-03 15 -0.282358D-02 0.486586D-02 0.100331D-02 -0.101563D-02 -0.955930D-03 16 0.684273D-03 0.302365D-03 0.273782D-02 -0.529626D-02 0.135708D-02 17 -0.977230D-03 -0.672278D-03 0.216582D-02 0.204287D-02 0.150201D-02 18 -0.151221D-02 -0.910720D-03 0.413340D-02 0.147436D-02 0.776501D-03 19 0.331206D-01 -0.214274D-01 -0.154847D-01 -0.930988D-01 -0.675230D-01 20 -0.117229D+00 -0.374077D-01 -0.295524D-01 -0.613072D-01 -0.153488D+00 21 -0.872926D-01 -0.634847D-01 -0.124376D+00 0.773590D-01 0.120152D+00 22 -0.251321D-01 0.877300D-02 0.948358D-02 0.808459D-02 -0.107095D-01 23 0.645492D-01 -0.246030D-01 -0.201840D-01 0.733389D-02 -0.190635D-01 24 0.391652D-02 -0.877213D-02 0.405860D-02 -0.101984D-01 0.185856D-01 25 0.322788D-01 -0.125137D-01 -0.306193D-01 -0.136795D-01 -0.179427D-02 26 0.274691D-01 -0.148187D-01 -0.171743D-01 -0.209925D-01 -0.231137D-03 27 0.393445D-01 -0.180158D-01 -0.369257D-01 0.194160D-01 -0.387865D-02 6 7 8 9 10 6 0.167128D+00 7 0.617209D-03 0.846846D-01 8 0.743461D-03 0.764870D-01 0.211434D+00 9 0.377219D-02 -0.754113D-01 -0.144547D+00 0.122187D+00 10 -0.807985D-03 -0.502994D-02 0.315583D-02 -0.189680D-03 0.330109D+00 11 -0.112102D-02 -0.190173D-01 0.364737D-02 0.573591D-02 -0.229767D-01 12 -0.121906D-02 0.134122D-01 -0.202122D-02 -0.261051D-02 -0.104251D+00 13 0.299673D-03 -0.697764D-04 0.881798D-04 -0.360383D-03 -0.282196D-03 14 -0.358462D-03 -0.274279D-03 0.209113D-04 -0.365978D-03 0.459929D-03 15 -0.579833D-04 -0.100013D-03 -0.415807D-03 -0.358685D-03 0.121220D-02 16 -0.623488D-04 -0.149536D-03 0.617492D-03 -0.734833D-03 0.406354D-04 17 -0.338813D-03 -0.490791D-03 -0.160337D-03 0.486938D-04 -0.195431D-03 18 0.190773D-02 0.138958D-03 -0.705364D-03 -0.611110D-03 -0.123655D-03 19 0.705938D-01 0.747494D-02 -0.115373D-01 0.203143D-02 -0.910078D-02 20 0.123032D+00 0.107118D-01 -0.130331D-01 -0.535924D-03 -0.595651D-02 21 -0.153407D+00 -0.107415D-01 0.175530D-01 -0.407733D-03 0.247600D-02 22 0.229187D-02 -0.886839D-01 -0.709380D-01 0.725979D-01 -0.316482D+00 23 -0.239630D-02 -0.718007D-01 -0.200125D+00 0.137508D+00 0.227411D-01 24 -0.600952D-03 0.722221D-01 0.130296D+00 -0.122041D+00 0.101461D+00 25 -0.413400D-02 0.248491D-02 -0.172111D-02 0.113679D-02 0.135391D-02 26 -0.362806D-02 -0.142991D-03 0.406883D-03 -0.121164D-02 0.287138D-02 27 -0.308779D-02 -0.671716D-03 -0.445265D-03 0.850439D-04 -0.926509D-04 11 12 13 14 15 11 0.441118D-01 12 -0.945681D-02 0.501446D-01 13 0.191683D-02 0.780032D-03 0.868352D-01 14 0.422086D-03 0.127278D-02 -0.108984D+00 0.308513D+00 15 0.932564D-03 0.267721D-02 0.929089D-02 -0.654844D-01 0.294961D-01 16 0.272969D-03 -0.230260D-03 0.788917D-02 0.746550D-02 -0.656361D-02 17 -0.104909D-03 -0.882704D-04 -0.132126D-01 -0.927322D-02 0.134884D-01 18 -0.249189D-03 -0.166683D-05 0.298109D-02 -0.186093D-02 -0.207677D-02 19 0.284620D-01 -0.226434D-02 -0.112338D-01 -0.681694D-02 -0.174930D-02 20 0.722484D-03 -0.195907D-02 0.253424D-01 -0.234002D-02 -0.114258D-01 21 -0.743656D-02 -0.558453D-03 -0.823410D-02 -0.239170D-02 -0.449739D-02 22 0.141214D-01 0.980802D-01 -0.352904D-02 0.977012D-03 0.227437D-02 23 -0.447865D-01 0.118565D-01 -0.366764D-02 0.858232D-03 -0.778795D-03 24 0.116769D-01 -0.500122D-01 0.141859D-02 -0.260687D-03 0.103250D-03 25 -0.361236D-02 -0.343907D-02 -0.795415D-01 0.108415D+00 -0.525327D-03 26 -0.417618D-02 0.150058D-02 0.950807D-01 -0.300454D+00 0.597740D-01 27 0.475811D-03 0.113155D-02 -0.792094D-02 0.689961D-01 -0.262891D-01 16 17 18 19 20 16 0.122884D+00 17 0.892808D-01 0.155087D+00 18 -0.107438D+00 -0.131147D+00 0.140876D+00 19 -0.113099D-01 0.320523D-02 -0.450454D-02 0.489019D+00 20 -0.167232D-01 0.493062D-02 0.322650D-02 -0.471466D-01 0.427130D+00 21 0.187233D-01 -0.557818D-02 -0.518983D-02 -0.848218D-01 -0.231695D+00 22 0.154174D-02 -0.449899D-03 -0.688966D-03 -0.146084D+00 0.923714D-01 23 -0.162073D-02 0.135668D-02 0.215374D-03 0.938450D-01 -0.192299D+00 24 -0.218536D-04 -0.844468D-03 0.604739D-03 0.343702D-02 0.547073D-01 25 -0.116285D+00 -0.792029D-01 0.109673D+00 -0.258787D+00 0.119937D+00 26 -0.809522D-01 -0.152666D+00 0.130655D+00 0.289389D-01 -0.342152D-01 27 0.935902D-01 0.122294D+00 -0.139642D+00 0.327624D-01 0.942029D-01 21 22 23 24 25 21 0.344526D+00 22 -0.212890D-01 0.574126D+00 23 0.111811D+00 -0.779785D-01 0.500102D+00 24 -0.665170D-01 -0.172999D+00 -0.202221D+00 0.226309D+00 25 0.113821D+00 -0.384178D-02 -0.334017D-01 0.763522D-03 0.436017D+00 26 0.610711D-01 0.438331D-01 -0.214406D-01 -0.316737D-02 -0.961055D-01 27 0.104280D-01 0.102489D-01 -0.358098D-01 0.809616D-02 -0.186677D+00 26 27 26 0.527595D+00 27 -0.227819D+00 0.186204D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.146814D+00 2 0.568861D-01 0.436453D-02 3 0.676857D-03 0.516552D-03 0.342903D+00 4 0.497976D-04 0.161686D-03 -0.483445D-03 0.359331D+00 5 0.737358D-03 -0.107434D-02 0.710899D-03 0.451909D-03 0.365760D+00 6 -0.380672D-03 -0.499759D-03 0.728139D-03 -0.520775D-04 0.195541D-03 7 -0.296418D-03 0.103952D-03 -0.690124D-03 0.303916D-03 -0.216092D-04 8 0.544009D-01 -0.412795D-01 0.631568D-02 0.407012D-02 0.145721D-02 9 -0.482359D-01 0.475734D-01 0.523287D-02 -0.350162D-04 -0.838972D-03 10 0.844366D-03 0.534850D-02 0.288915D-02 -0.967776D-03 0.240774D-03 11 -0.132582D-02 0.107499D-01 -0.170707D-02 -0.577089D-03 0.904757D-04 12 0.104499D-01 -0.292863D-01 -0.182146D-02 0.832404D-04 -0.424672D-03 13 0.355833D-02 -0.540076D-02 0.367089D-02 0.404478D-02 -0.227708D-02 14 0.146641D-02 -0.153952D-02 0.464463D-02 -0.109913D-02 -0.118248D-02 15 -0.886853D-02 0.117937D-01 -0.839358D-02 -0.287340D-02 0.374465D-02 16 -0.161694D-02 0.120943D-02 -0.906490D-03 0.579822D-02 0.625788D-02 17 0.103269D-03 0.174938D-03 0.385802D-02 0.648682D-02 -0.109319D-01 18 0.143475D-02 -0.141108D-02 -0.288888D-02 -0.121547D-01 0.482237D-02 19 0.401685D-02 -0.361279D-02 -0.116627D-02 -0.794766D-03 -0.334318D-03 20 -0.451793D-02 0.353740D-02 -0.194805D-02 -0.104469D-03 0.100095D-02 21 -0.214456D-02 0.157801D-02 0.328181D-02 0.984164D-03 -0.620164D-03 22 -0.246901D-02 0.128586D-01 0.350735D-02 0.186628D-04 -0.120253D-02 23 -0.318236D-02 0.127788D-01 0.385976D-02 0.146541D-02 0.467751D-03 24 -0.471791D-02 0.191847D-02 -0.111187D-02 -0.759758D-03 -0.220830D-03 25 -0.543126D-02 0.183867D-02 -0.759463D-03 0.686985D-03 0.144945D-02 26 0.794775D-02 -0.140943D-01 -0.210591D-02 -0.984307D-03 -0.803249D-03 27 0.723440D-02 -0.141741D-01 -0.175350D-02 0.462436D-03 0.867029D-03 28 0.489092D-02 -0.405338D-02 -0.191137D-02 0.120258D-03 -0.302203D-03 29 -0.236812D-02 -0.204541D-03 -0.165836D-02 0.211467D-03 -0.224252D-03 30 0.966977D-02 -0.940358D-02 -0.365060D-03 -0.698675D-03 0.358832D-04 31 0.241074D-02 -0.555474D-02 -0.112055D-03 -0.607467D-03 0.113834D-03 32 -0.239725D-02 0.564273D-02 0.507786D-03 0.411687D-03 0.399068D-03 33 -0.965628D-02 0.949157D-02 0.760791D-03 0.502896D-03 0.477018D-03 6 7 8 9 10 6 0.365338D+00 7 -0.409866D-03 0.360495D+00 8 -0.651233D-03 0.555426D-03 0.383788D+00 9 0.115792D-02 0.239817D-02 0.116403D-01 0.242010D+00 10 0.149222D-03 0.326883D-03 -0.256369D-02 0.947114D-02 0.155421D-01 11 -0.738120D-04 0.223413D-03 0.224127D-01 0.282491D-01 -0.549827D-02 12 -0.585953D-03 -0.752551D-03 -0.388539D-01 -0.524335D-01 -0.944191D-03 13 -0.126370D-02 -0.105126D-02 0.941145D-04 -0.259319D-01 -0.158974D-01 14 -0.214698D-02 0.422618D-02 -0.265174D-01 0.239976D-02 0.840039D-02 15 0.373273D-02 -0.298302D-02 0.320919D-01 0.305502D-01 0.648063D-02 16 -0.292736D-03 -0.695387D-03 -0.198734D-01 0.362481D-03 0.512597D-03 17 -0.664247D-03 0.816742D-03 0.751595D-02 -0.376903D-02 -0.185105D-02 18 0.953701D-03 -0.100940D-03 0.131490D-01 0.317603D-02 0.139720D-02 19 0.605540D-02 0.556228D-02 0.443678D-03 -0.194104D-01 -0.123783D-02 20 0.386576D-02 -0.995765D-02 0.274005D-02 0.150108D-01 0.102943D-02 21 -0.912097D-02 0.517382D-02 -0.356051D-02 0.881534D-02 0.484341D-03 22 -0.341353D-03 0.388737D-03 0.111363D-01 0.176641D-01 0.244775D-02 23 -0.389820D-03 0.467993D-03 0.149367D-01 0.160619D-01 0.292031D-02 24 0.269466D-03 0.445782D-03 -0.116963D-02 0.161096D-02 -0.386835D-02 25 0.220999D-03 0.525038D-03 0.263071D-02 0.867154D-05 -0.339580D-02 26 -0.277226D-03 -0.111564D-02 -0.146072D-01 -0.215810D-01 -0.139925D-02 27 -0.325693D-03 -0.103639D-02 -0.108069D-01 -0.231832D-01 -0.926694D-03 28 -0.234498D-02 -0.169991D-02 0.399718D-02 -0.308203D-02 -0.873969D-02 29 0.139761D-02 0.178269D-02 0.295833D-02 0.640688D-02 -0.815137D-02 30 -0.197740D-02 -0.248944D-02 -0.887390D-02 -0.138194D-01 0.643762D-02 31 0.176519D-02 0.993163D-03 -0.991276D-02 -0.433046D-02 0.702595D-02 32 -0.131509D-02 -0.182201D-02 0.864457D-02 0.403726D-02 -0.146396D-03 33 0.242750D-02 0.166059D-02 0.760572D-02 0.135262D-01 0.441933D-03 11 12 13 14 15 11 0.145689D-01 12 -0.452679D-02 0.164923D-02 13 -0.831023D-02 0.586181D-02 0.744948D-01 14 0.528636D-02 -0.203039D-02 -0.324275D-01 0.824784D-01 15 0.170640D-02 -0.296927D-02 -0.438579D-01 -0.504804D-01 0.973219D-01 16 0.127780D-03 0.886178D-03 -0.167631D-02 0.311551D-02 -0.178227D-02 17 -0.206182D-02 0.144558D-02 0.108582D-01 -0.122594D-02 -0.991891D-02 18 0.189281D-02 -0.224139D-02 -0.909145D-02 -0.201531D-02 0.116903D-01 19 -0.217062D-02 0.427254D-02 0.327289D-02 -0.211304D-02 -0.175818D-02 20 0.758697D-03 -0.257430D-02 -0.196423D-02 -0.104875D-01 0.129068D-01 21 0.167980D-02 -0.189323D-02 -0.169005D-02 0.129909D-01 -0.112452D-01 22 -0.203448D-02 0.715291D-03 0.896742D-02 0.259940D-02 -0.128577D-01 23 -0.231114D-02 0.143839D-02 0.942654D-02 0.199211D-02 -0.130698D-01 24 -0.273587D-03 0.155886D-02 -0.938775D-02 0.757928D-02 0.376151D-02 25 -0.550247D-03 0.228195D-02 -0.892863D-02 0.697198D-02 0.354946D-02 26 0.351305D-02 -0.126785D-02 -0.337473D-04 -0.789242D-02 0.745566D-02 27 0.323639D-02 -0.544756D-03 0.425375D-03 -0.849971D-02 0.724361D-02 28 0.837495D-02 -0.215480D-02 0.276942D-02 0.589614D-02 -0.851391D-02 29 0.874047D-02 -0.186710D-02 0.228166D-02 0.657466D-02 -0.909506D-02 30 -0.588522D-03 -0.213917D-02 -0.599782D-02 -0.225752D-02 0.770721D-02 31 -0.222996D-03 -0.185148D-02 -0.648558D-02 -0.157900D-02 0.712606D-02 32 -0.662962D-02 0.200064D-02 0.315530D-02 -0.608130D-02 0.451560D-02 33 -0.626410D-02 0.228834D-02 0.266754D-02 -0.540278D-02 0.393445D-02 16 17 18 19 20 16 0.678007D-01 17 -0.338713D-01 0.769374D-01 18 -0.349308D-01 -0.424553D-01 0.779280D-01 19 0.881080D-03 0.609874D-03 -0.150933D-02 0.664608D-01 20 -0.136359D-02 -0.945499D-03 0.242170D-02 -0.369815D-01 0.809486D-01 21 0.408170D-03 0.163273D-03 -0.632695D-03 -0.349140D-01 -0.405560D-01 22 0.106694D-03 0.122248D-02 -0.184686D-02 -0.164860D-02 0.178192D-03 23 -0.691985D-03 0.223060D-02 -0.106977D-02 -0.170047D-02 0.859802D-03 24 0.366190D-03 -0.145107D-02 0.468413D-03 -0.531796D-03 -0.476312D-03 25 -0.432489D-03 -0.442948D-03 0.124551D-02 -0.583674D-03 0.205298D-03 26 0.929350D-03 -0.796001D-03 -0.567960D-03 0.182011D-02 0.456835D-03 27 0.130671D-03 0.212120D-03 0.209132D-03 0.176823D-02 0.113844D-02 28 0.333181D-03 0.546221D-03 -0.106403D-02 0.138303D-02 -0.345880D-02 29 0.282919D-03 0.142414D-03 -0.512454D-03 -0.145183D-02 -0.307560D-03 30 0.623222D-03 -0.687891D-03 0.643808D-05 0.212831D-02 -0.121571D-02 31 0.572960D-03 -0.109170D-02 0.558014D-03 -0.706549D-03 0.193554D-02 32 -0.729265D-03 0.777017D-03 -0.248583D-03 0.732873D-03 -0.783811D-03 33 -0.779527D-03 0.373210D-03 0.302993D-03 -0.210198D-02 0.236743D-02 21 22 23 24 25 21 0.787485D-01 22 0.178005D-02 0.627269D-02 23 0.137957D-02 0.257993D-02 0.585925D-02 24 0.101198D-02 -0.698201D-03 -0.506471D-02 0.989753D-02 25 0.611499D-03 -0.439096D-02 -0.178539D-02 0.553102D-02 0.813660D-02 26 -0.203975D-02 0.264101D-02 -0.376163D-03 0.199289D-02 -0.102428D-02 27 -0.244023D-02 -0.105175D-02 0.290316D-02 -0.237362D-02 0.158129D-02 28 0.759210D-03 -0.130424D-02 -0.259431D-02 0.224943D-02 0.959355D-03 29 0.315160D-02 -0.705057D-03 -0.130187D-02 0.214618D-02 0.154937D-02 30 -0.207905D-02 0.117018D-02 0.813683D-03 -0.295866D-02 -0.331517D-02 31 0.313344D-03 0.176936D-02 0.210613D-02 -0.306191D-02 -0.272515D-02 32 -0.147520D-02 -0.955794D-03 -0.246035D-02 0.193789D-02 0.433337D-03 33 0.917194D-03 -0.356616D-03 -0.116791D-02 0.183464D-02 0.102335D-02 26 27 28 29 30 26 0.540570D-02 27 0.238853D-02 0.634344D-02 28 0.232425D-03 -0.105765D-02 0.109714D-01 29 0.134263D-02 0.745822D-03 0.722154D-02 0.111634D-01 30 -0.227170D-03 -0.583671D-03 -0.773466D-03 -0.389365D-02 0.598054D-02 31 0.883038D-03 0.121980D-02 -0.452337D-02 0.481884D-04 0.286036D-02 32 -0.231367D-02 -0.381823D-02 0.744473D-03 -0.376463D-02 0.260357D-02 33 -0.120346D-02 -0.201475D-02 -0.300543D-02 0.177212D-03 -0.516614D-03 31 32 33 31 0.743192D-02 32 -0.190553D-02 0.832318D-02 33 0.266603D-02 0.381408D-02 0.699672D-02 Leave Link 716 at Fri Mar 13 15:32:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020197 RMS 0.000005208 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07380 0.00432 0.00890 0.01095 0.01338 Eigenvalues --- 0.02808 0.04203 0.09749 0.10008 0.10180 Eigenvalues --- 0.10633 0.12959 0.15543 0.16155 0.30135 Eigenvalues --- 0.34383 0.36025 0.36141 0.36595 0.36686 Eigenvalues --- 0.412681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.27940 0.67782 0.00104 -0.00114 0.00279 R6 R7 R8 R9 A1 1 0.00377 0.00160 0.17864 0.00870 -0.03530 A2 A3 A4 A5 A6 1 -0.15729 0.41279 0.01033 0.03895 -0.12171 A7 A8 A9 A10 A11 1 0.00485 -0.01426 0.00666 -0.00768 -0.00785 A12 D1 D2 D3 D4 1 -0.00389 -0.17909 -0.19832 -0.03232 -0.05155 D5 D6 D7 D8 D9 1 0.20691 0.18768 0.04605 -0.01487 0.16246 D10 D11 D12 1 0.10154 -0.07730 -0.13821 Angle between quadratic step and forces= 60.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023697 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23304 0.00001 0.00000 0.00001 0.00001 2.23305 R2 3.08714 0.00000 0.00000 0.00001 0.00001 3.08715 R3 2.07633 0.00000 0.00000 0.00001 0.00001 2.07633 R4 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R5 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R6 2.06054 0.00000 0.00000 0.00002 0.00002 2.06056 R7 2.06504 0.00000 0.00000 0.00002 0.00002 2.06505 R8 2.68631 -0.00002 0.00000 -0.00005 -0.00005 2.68625 R9 2.80131 0.00001 0.00000 0.00005 0.00005 2.80135 A1 1.83026 0.00000 0.00000 -0.00007 -0.00007 1.83020 A2 1.87643 0.00000 0.00000 0.00013 0.00013 1.87655 A3 1.30359 0.00000 0.00000 -0.00001 -0.00001 1.30358 A4 2.01480 0.00000 0.00000 0.00000 0.00000 2.01480 A5 1.98272 0.00000 0.00000 -0.00004 -0.00004 1.98268 A6 2.23542 0.00000 0.00000 0.00002 0.00002 2.23544 A7 2.06450 0.00000 0.00000 -0.00004 -0.00004 2.06446 A8 2.11713 0.00000 0.00000 -0.00002 -0.00002 2.11712 A9 2.09011 0.00000 0.00000 -0.00001 -0.00001 2.09009 A10 2.06962 0.00000 0.00000 -0.00010 -0.00010 2.06952 A11 2.06480 0.00000 0.00000 -0.00007 -0.00007 2.06473 A12 2.09205 0.00001 0.00000 0.00001 0.00001 2.09207 D1 -1.20203 0.00000 0.00000 -0.00024 -0.00024 -1.20227 D2 1.77479 0.00000 0.00000 -0.00071 -0.00071 1.77408 D3 3.04583 0.00000 0.00000 -0.00024 -0.00024 3.04559 D4 -0.26054 -0.00001 0.00000 -0.00071 -0.00071 -0.26125 D5 0.26406 0.00000 0.00000 -0.00016 -0.00016 0.26390 D6 -3.04231 -0.00001 0.00000 -0.00063 -0.00063 -3.04293 D7 -1.35242 0.00000 0.00000 0.00013 0.00013 -1.35229 D8 1.42895 0.00000 0.00000 -0.00037 -0.00037 1.42858 D9 0.38990 0.00000 0.00000 0.00006 0.00006 0.38996 D10 -3.11192 -0.00001 0.00000 -0.00044 -0.00044 -3.11236 D11 -3.10606 0.00000 0.00000 -0.00002 -0.00002 -3.10607 D12 -0.32469 0.00000 0.00000 -0.00052 -0.00052 -0.32521 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.102742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1817 -DE/DX = 0.0 ! ! R2 R(1,9) 1.6336 -DE/DX = 0.0 ! ! R3 R(2,7) 1.0987 -DE/DX = 0.0 ! ! R4 R(3,8) 1.0926 -DE/DX = 0.0 ! ! R5 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0928 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4215 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4824 -DE/DX = 0.0 ! ! A1 A(1,7,2) 104.8664 -DE/DX = 0.0 ! ! A2 A(1,7,8) 107.5113 -DE/DX = 0.0 ! ! A3 A(1,7,9) 74.6902 -DE/DX = 0.0 ! ! A4 A(2,7,8) 115.4396 -DE/DX = 0.0 ! ! A5 A(2,7,9) 113.6012 -DE/DX = 0.0 ! ! A6 A(8,7,9) 128.08 -DE/DX = 0.0 ! ! A7 A(3,8,4) 118.2871 -DE/DX = 0.0 ! ! A8 A(3,8,7) 121.3029 -DE/DX = 0.0 ! ! A9 A(4,8,7) 119.7543 -DE/DX = 0.0 ! ! A10 A(5,9,6) 118.5807 -DE/DX = 0.0 ! ! A11 A(5,9,7) 118.3042 -DE/DX = 0.0 ! ! A12 A(6,9,7) 119.8658 -DE/DX = 0.0 ! ! D1 D(1,7,8,3) -68.8711 -DE/DX = 0.0 ! ! D2 D(1,7,8,4) 101.6882 -DE/DX = 0.0 ! ! D3 D(2,7,8,3) 174.5132 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -14.9276 -DE/DX = 0.0 ! ! D5 D(9,7,8,3) 15.1295 -DE/DX = 0.0 ! ! D6 D(9,7,8,4) -174.3112 -DE/DX = 0.0 ! ! D7 D(1,7,9,5) -77.4879 -DE/DX = 0.0 ! ! D8 D(1,7,9,6) 81.8727 -DE/DX = 0.0 ! ! D9 D(2,7,9,5) 22.3394 -DE/DX = 0.0 ! ! D10 D(2,7,9,6) -178.3 -DE/DX = 0.0 ! ! D11 D(8,7,9,5) -177.964 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 13 15:32:13 2009.