Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2420216.cx1/Gau-15581.inp -scrdir=/tmp/pbs.2420216.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 15582. 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 19-Mar-2009 ****************************************** %chk=/work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk28 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- #p opt=(maxstep=2,calcall) guess=read freq ub3lyp/cc-pvdz nosymm ---------------------------------------------------------------- 1/8=2,10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/8=2,10=4,14=-1,18=20/3(3); 2/9=110,15=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; 2/9=110,15=1/2; 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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 7/10=1,25=1,30=1/1,2,3,16; 1/8=2,10=4,14=-1,18=20/3(-8); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; Leave Link 1 at Thu Mar 19 09:28:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) --------------------------------------- stabilite de la fonction donde et reopt --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -0.00753 -0.00725 0.00131 6 1.48288 0.00201 0.00357 6 -0.67865 1.32371 0.00641 1 -0.3672 -0.60339 -0.8699 1 -0.37636 -0.60218 0.87021 1 2.03723 0.88078 0.34194 1 2.03986 -0.90182 -0.2523 1 -0.13739 2.23034 -0.27467 1 -1.74059 1.40484 0.24747 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= 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu Mar 19 09:28:12 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(1,2) 1.4904 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4906 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1152 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.1158 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.092 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4028 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0868 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4314 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.5585 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.9411 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 102.5164 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.8479 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.2997 calculate D2E/DX2 analytically ! ! A9 A(6,2,7) 118.6462 calculate D2E/DX2 analytically ! ! A10 A(1,3,8) 121.1286 calculate D2E/DX2 analytically ! ! A11 A(1,3,9) 120.3281 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 118.481 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 20.8246 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -164.4639 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,6) 145.3858 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,7) -39.9026 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -103.1915 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) 71.52 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,8) 17.807 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) -165.1062 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,8) -106.5131 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,9) 70.5737 calculate D2E/DX2 analytically ! ! D11 D(5,1,3,8) 142.0747 calculate D2E/DX2 analytically ! ! D12 D(5,1,3,9) -40.8385 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=2.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 19 09:28:14 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 6 0 -0.007529 -0.007247 0.001305 2 6 0 1.482883 0.002005 0.003566 3 6 0 -0.678650 1.323711 0.006412 4 1 0 -0.367196 -0.603387 -0.869901 5 1 0 -0.376359 -0.602180 0.870211 6 1 0 2.037230 0.880776 0.341941 7 1 0 2.039861 -0.901819 -0.252301 8 1 0 -0.137385 2.230343 -0.274666 9 1 0 -1.740594 1.404843 0.247465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490442 0.000000 3 C 1.490597 2.533602 0.000000 4 H 1.115232 2.133597 2.139774 0.000000 5 H 1.115786 2.138433 2.132272 1.740137 0.000000 6 H 2.255140 1.092720 2.772143 3.074502 2.881604 7 H 2.248640 1.092058 3.522814 2.502881 2.681033 8 H 2.258281 2.769146 1.092682 2.904676 3.064480 9 H 2.249024 3.523953 1.091977 2.677259 2.505412 6 7 8 9 6 H 0.000000 7 H 1.879036 0.000000 8 H 2.632582 3.814622 0.000000 9 H 3.815171 4.456714 1.877325 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8922079 9.4388143 7.9968762 Leave Link 202 at Thu Mar 19 09:28:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0708673427 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 Thu Mar 19 09:28:16 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 Thu Mar 19 09:28:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 19 09:28:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk28.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9797 Leave Link 401 at Thu Mar 19 09:28:20 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.794799466141 DIIS: error= 6.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.794799466141 IErMin= 1 ErrMin= 6.03D-03 ErrMax= 6.03D-03 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.316 Goal= None Shift= 0.000 Gap= 0.284 Goal= None Shift= 0.000 GapD= 0.284 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.74D-03 MaxDP=3.83D-02 OVMax= 4.70D-02 Cycle 2 Pass 1 IDiag 1: E= -117.802867091672 Delta-E= -0.008067625531 Rises=F Damp=F DIIS: error= 9.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802867091672 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 9.38D-04 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.124D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.07D-04 MaxDP=5.94D-03 DE=-8.07D-03 OVMax= 1.48D-02 Cycle 3 Pass 1 IDiag 1: E= -117.803324707456 Delta-E= -0.000457615784 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803324707456 IErMin= 3 ErrMin= 3.30D-04 ErrMax= 3.30D-04 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 3.95D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.719D-02-0.104D+00 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.717D-02-0.103D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.95D-03 DE=-4.58D-04 OVMax= 3.61D-03 Cycle 4 Pass 1 IDiag 1: E= -117.803349340744 Delta-E= -0.000024633288 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803349340744 IErMin= 4 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.106D-01-0.179D+00 0.533D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.105D-01-0.178D+00 0.532D+00 0.636D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=9.16D-04 DE=-2.46D-05 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: E= -117.803355149179 Delta-E= -0.000005808435 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803355149179 IErMin= 5 ErrMin= 4.32D-05 ErrMax= 4.32D-05 EMaxC= 1.00D-01 BMatC= 5.83D-07 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-02-0.367D-01 0.578D-01 0.180D+00 0.796D+00 Coeff: 0.314D-02-0.367D-01 0.578D-01 0.180D+00 0.796D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=1.06D-04 DE=-5.81D-06 OVMax= 1.62D-04 Cycle 6 Pass 1 IDiag 1: E= -117.803355324429 Delta-E= -0.000000175251 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803355324429 IErMin= 6 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 5.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-04 0.448D-02-0.275D-01 0.392D-02 0.259D+00 0.760D+00 Coeff: 0.372D-04 0.448D-02-0.275D-01 0.392D-02 0.259D+00 0.760D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=3.05D-05 DE=-1.75D-07 OVMax= 4.03D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803355338807 Delta-E= -0.000000014378 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803355338807 IErMin= 7 ErrMin= 3.62D-06 ErrMax= 3.62D-06 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 5.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.371D-02-0.136D-01-0.895D-02 0.562D-01 0.305D+00 Coeff-Com: 0.658D+00 Coeff: -0.158D-03 0.371D-02-0.136D-01-0.895D-02 0.562D-01 0.305D+00 Coeff: 0.658D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=9.20D-06 DE=-1.44D-08 OVMax= 1.50D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803355340340 Delta-E= -0.000000001533 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803355340340 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 5.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-04 0.472D-03-0.211D-03-0.344D-02-0.204D-01-0.206D-01 Coeff-Com: 0.202D+00 0.842D+00 Coeff: -0.553D-04 0.472D-03-0.211D-03-0.344D-02-0.204D-01-0.206D-01 Coeff: 0.202D+00 0.842D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=3.79D-06 DE=-1.53D-09 OVMax= 5.57D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803355340523 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.803355340523 IErMin= 9 ErrMin= 3.05D-07 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-05-0.266D-03 0.117D-02 0.350D-03-0.791D-02-0.299D-01 Coeff-Com: -0.286D-01 0.992D-01 0.966D+00 Coeff: 0.672D-05-0.266D-03 0.117D-02 0.350D-03-0.791D-02-0.299D-01 Coeff: -0.286D-01 0.992D-01 0.966D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.70D-08 MaxDP=1.59D-06 DE=-1.83D-10 OVMax= 1.88D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803355340535 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.803355340535 IErMin=10 ErrMin= 7.85D-08 ErrMax= 7.85D-08 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 2.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-05-0.684D-04 0.167D-03 0.328D-03 0.561D-03-0.251D-02 Coeff-Com: -0.210D-01-0.506D-01 0.127D+00 0.946D+00 Coeff: 0.522D-05-0.684D-04 0.167D-03 0.328D-03 0.561D-03-0.251D-02 Coeff: -0.210D-01-0.506D-01 0.127D+00 0.946D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=4.51D-07 DE=-1.24D-11 OVMax= 5.17D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803355340536 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -117.803355340536 IErMin=11 ErrMin= 3.24D-08 ErrMax= 3.24D-08 EMaxC= 1.00D-01 BMatC= 4.42D-13 BMatP= 1.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-05-0.135D-04-0.177D-05 0.124D-03 0.783D-03 0.870D-03 Coeff-Com: -0.770D-02-0.293D-01-0.921D-02 0.431D+00 0.613D+00 Coeff: 0.199D-05-0.135D-04-0.177D-05 0.124D-03 0.783D-03 0.870D-03 Coeff: -0.770D-02-0.293D-01-0.921D-02 0.431D+00 0.613D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=9.31D-08 DE=-5.40D-13 OVMax= 1.45D-07 SCF Done: E(UB+HF-LYP) = -117.803355341 A.U. after 11 cycles Convg = 0.5220D-08 -V/T = 2.0085 S**2 = 0.9836 KE= 1.168074700572D+02 PE=-4.102738372733D+02 EE= 1.065921445329D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9836, after 0.0522 Leave Link 502 at Thu Mar 19 09:28:40 2009, MaxMem= 157286400 cpu: 19.3 (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 Thu Mar 19 09:28:41 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 Thu Mar 19 09:28:42 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 Thu Mar 19 09:28:43 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 Thu Mar 19 09:29:41 2009, MaxMem= 157286400 cpu: 56.1 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.82D-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 32.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Mar 19 09:30:31 2009, MaxMem= 157286400 cpu: 49.6 (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. ********************************************************************** Alpha occ. eigenvalues -- -10.19969 -10.19096 -10.17716 -0.77959 -0.65013 Alpha occ. eigenvalues -- -0.56728 -0.45028 -0.43237 -0.40430 -0.36142 Alpha occ. eigenvalues -- -0.35779 -0.20303 Alpha virt. eigenvalues -- -0.04780 0.07280 0.09859 0.10951 0.12532 Alpha virt. eigenvalues -- 0.13972 0.16517 0.22723 0.28483 0.41223 Alpha virt. eigenvalues -- 0.42695 0.48446 0.48500 0.50945 0.53559 Alpha virt. eigenvalues -- 0.54549 0.57339 0.63509 0.64530 0.65860 Alpha virt. eigenvalues -- 0.66488 0.67907 0.69208 0.85614 0.88321 Alpha virt. eigenvalues -- 0.91102 0.96222 0.98181 1.01521 1.25560 Alpha virt. eigenvalues -- 1.30593 1.34188 1.38940 1.42773 1.46299 Alpha virt. eigenvalues -- 1.47552 1.49742 1.56571 1.57435 1.65565 Alpha virt. eigenvalues -- 1.66807 1.69663 1.72071 1.77173 1.78896 Alpha virt. eigenvalues -- 1.84494 1.88190 1.94730 2.05292 2.07150 Alpha virt. eigenvalues -- 2.15351 2.18151 2.21766 2.23673 2.39196 Alpha virt. eigenvalues -- 2.43186 2.52225 2.56623 2.61588 2.81631 Beta occ. eigenvalues -- -10.19969 -10.19086 -10.17724 -0.77956 -0.65016 Beta occ. eigenvalues -- -0.56729 -0.45025 -0.43233 -0.40434 -0.36151 Beta occ. eigenvalues -- -0.35774 -0.20276 Beta virt. eigenvalues -- -0.04800 0.07289 0.09841 0.10964 0.12526 Beta virt. eigenvalues -- 0.13973 0.16523 0.22721 0.28494 0.41223 Beta virt. eigenvalues -- 0.42702 0.48339 0.48570 0.50990 0.53694 Beta virt. eigenvalues -- 0.54379 0.57364 0.63500 0.64541 0.65861 Beta virt. eigenvalues -- 0.66485 0.67908 0.69213 0.85592 0.88228 Beta virt. eigenvalues -- 0.91149 0.96194 0.98255 1.01511 1.25607 Beta virt. eigenvalues -- 1.30622 1.34235 1.38783 1.42603 1.46299 Beta virt. eigenvalues -- 1.47704 1.49849 1.56418 1.57523 1.65729 Beta virt. eigenvalues -- 1.66688 1.69643 1.72024 1.77126 1.79024 Beta virt. eigenvalues -- 1.84551 1.88152 1.94595 2.05223 2.07285 Beta virt. eigenvalues -- 2.15327 2.18151 2.21823 2.23636 2.39228 Beta virt. eigenvalues -- 2.43171 2.52229 2.56556 2.61640 2.81628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503158 0.445876 0.445581 0.366211 0.365752 -0.034511 2 C 0.445876 4.976402 -0.053878 -0.026402 -0.041499 0.394354 3 C 0.445581 -0.053878 4.976950 -0.041322 -0.026819 -0.007319 4 H 0.366211 -0.026402 -0.041322 0.701086 -0.038980 0.007439 5 H 0.365752 -0.041499 -0.026819 -0.038980 0.701615 0.001795 6 H -0.034511 0.394354 -0.007319 0.007439 0.001795 0.652890 7 H -0.013281 0.375193 0.005375 -0.007554 0.000537 -0.044518 8 H -0.034685 -0.007329 0.394804 0.002270 0.007295 0.002726 9 H -0.013237 0.005395 0.375052 0.000321 -0.007252 0.000447 7 8 9 1 C -0.013281 -0.034685 -0.013237 2 C 0.375193 -0.007329 0.005395 3 C 0.005375 0.394804 0.375052 4 H -0.007554 0.002270 0.000321 5 H 0.000537 0.007295 -0.007252 6 H -0.044518 0.002726 0.000447 7 H 0.664233 0.000451 -0.000411 8 H 0.000451 0.652574 -0.044584 9 H -0.000411 -0.044584 0.664510 Mulliken atomic charges: 1 1 C -0.030863 2 C -0.068111 3 C -0.068423 4 H 0.036931 5 H 0.037556 6 H 0.026698 7 H 0.019975 8 H 0.026478 9 H 0.019759 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043624 2 C -0.021438 3 C -0.022186 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000386 -0.040897 0.041096 -0.001667 0.001303 0.000771 2 C -0.040897 1.109390 -0.000231 -0.011304 -0.036000 0.008881 3 C 0.041096 -0.000231 -1.108700 0.035377 0.011898 -0.001915 4 H -0.001667 -0.011304 0.035377 -0.049379 0.000522 -0.000986 5 H 0.001303 -0.036000 0.011898 0.000522 0.047882 0.000417 6 H 0.000771 0.008881 -0.001915 -0.000986 0.000417 -0.051419 7 H -0.001638 0.009518 -0.000196 -0.000757 0.000335 0.002825 8 H -0.000770 0.002015 -0.009080 -0.000434 0.001029 -0.000043 9 H 0.001629 0.000236 -0.009882 -0.000535 0.001031 -0.000037 7 8 9 1 C -0.001638 -0.000770 0.001629 2 C 0.009518 0.002015 0.000236 3 C -0.000196 -0.009080 -0.009882 4 H -0.000757 -0.000434 -0.000535 5 H 0.000335 0.001029 0.001031 6 H 0.002825 -0.000043 -0.000037 7 H -0.050279 0.000028 -0.000001 8 H 0.000028 0.051808 -0.002745 9 H -0.000001 -0.002745 0.050728 Mulliken atomic spin densities: 1 1 C 0.000214 2 C 1.041608 3 C -1.041635 4 H -0.029164 5 H 0.028417 6 H -0.041507 7 H -0.040164 8 H 0.041808 9 H 0.040423 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.065700 2 C -0.025630 3 C -0.026619 4 H -0.030091 5 H -0.030777 6 H 0.017092 7 H 0.006493 8 H 0.017862 9 H 0.005970 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004832 2 C -0.002045 3 C -0.002787 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 221.4207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2051 Y= -0.3414 Z= 0.0225 Tot= 0.3988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1591 YY= -19.8559 ZZ= -21.4728 XY= 0.2843 XZ= -0.1734 YZ= 0.1830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3368 YY= 0.6400 ZZ= -0.9768 XY= 0.2843 XZ= -0.1734 YZ= 0.1830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.1788 YYY= -25.9884 ZZZ= -0.3319 XYY= -3.7609 XXY= -8.5729 XXZ= 0.7409 XZZ= -6.2078 YZZ= -10.3584 YYZ= -0.8165 XYZ= 0.4657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.3613 YYYY= -117.1767 ZZZZ= -31.7857 XXXY= 17.9301 XXXZ= -0.0203 YYYX= 21.4261 YYYZ= -2.2749 ZZZX= 0.5393 ZZZY= -0.7464 XXYY= -44.2394 XXZZ= -34.6225 YYZZ= -26.8990 XXYZ= 2.2835 YYXZ= -0.2582 ZZXY= 7.7845 N-N= 6.907086734266D+01 E-N=-4.102738363791D+02 KE= 1.168074700572D+02 Exact polarizability: 38.805 -2.949 35.738 -1.136 0.908 22.853 Approx polarizability: 47.114 -1.362 45.655 -1.628 1.231 31.517 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00014 0.07825 0.02792 0.02610 2 C(13) 0.11808 66.37458 23.68410 22.14018 3 C(13) -0.11576 -65.06932 -23.21835 -21.70479 4 H(1) -0.01358 -30.33979 -10.82599 -10.12027 5 H(1) 0.01313 29.33656 10.46801 9.78562 6 H(1) -0.01284 -28.69850 -10.24034 -9.57279 7 H(1) -0.01281 -28.62789 -10.21514 -9.54924 8 H(1) 0.01296 28.95694 10.33256 9.65900 9 H(1) 0.01288 28.77695 10.26833 9.59896 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.023546 -0.022917 -0.000629 2 Atom -0.550103 -0.373703 0.923806 3 Atom 0.450913 0.511289 -0.962202 4 Atom 0.018681 -0.018961 0.000281 5 Atom 0.020648 -0.020542 -0.000106 6 Atom -0.046582 0.036661 0.009920 7 Atom -0.038435 0.036896 0.001539 8 Atom 0.031076 -0.023281 -0.007795 9 Atom -0.066858 0.068909 -0.002051 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.012184 -0.004807 -0.007079 2 Atom 0.023175 -0.040873 -0.479291 3 Atom -0.066030 -0.373063 -0.207391 4 Atom 0.011912 0.007277 -0.004903 5 Atom 0.008252 -0.007317 0.004042 6 Atom 0.062677 0.019225 0.014376 7 Atom -0.055867 -0.018947 0.007371 8 Atom -0.071577 0.002066 0.020527 9 Atom 0.002550 0.014392 -0.011290 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0272 -3.648 -1.302 -1.217 -0.2085 0.9538 0.2165 1 C(13) Bbb -0.0008 -0.108 -0.038 -0.036 0.2665 -0.1575 0.9509 Bcc 0.0280 3.756 1.340 1.253 0.9410 0.2560 -0.2214 Baa -0.5550 -74.479 -26.576 -24.844 0.9304 -0.3555 -0.0895 2 C(13) Bbb -0.5279 -70.842 -25.278 -23.630 0.3655 0.8808 0.3011 Bcc 1.0830 145.322 51.854 48.474 -0.0282 -0.3128 0.9494 Baa -1.0842 -145.491 -51.915 -48.530 0.2395 0.1349 0.9615 3 C(13) Bbb 0.5280 70.848 25.280 23.632 0.6311 0.7309 -0.2597 Bcc 0.5562 74.642 26.634 24.898 0.7378 -0.6690 -0.0899 Baa -0.0243 -12.971 -4.629 -4.327 -0.2994 0.9149 0.2710 4 H(1) Bbb 0.0008 0.405 0.144 0.135 -0.1600 -0.3281 0.9310 Bcc 0.0236 12.567 4.484 4.192 0.9406 0.2354 0.2446 Baa -0.0234 -12.492 -4.458 -4.167 -0.2162 0.9483 -0.2323 5 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 0.2145 0.2783 0.9362 Bcc 0.0240 12.802 4.568 4.270 0.9525 0.1526 -0.2636 Baa -0.0814 -43.413 -15.491 -14.481 0.8831 -0.4550 -0.1143 6 H(1) Bbb 0.0040 2.135 0.762 0.712 -0.0462 -0.3268 0.9440 Bcc 0.0774 41.278 14.729 13.769 0.4669 0.8283 0.3097 Baa -0.0706 -37.693 -13.450 -12.573 0.8772 0.4430 0.1850 7 H(1) Bbb 0.0005 0.273 0.098 0.091 -0.0585 -0.2838 0.9571 Bcc 0.0701 37.420 13.352 12.482 -0.4765 0.8504 0.2230 Baa -0.0774 -41.297 -14.736 -13.775 0.5361 0.8052 -0.2534 8 H(1) Bbb -0.0042 -2.240 -0.799 -0.747 0.2370 0.1445 0.9607 Bcc 0.0816 43.536 15.535 14.522 0.8102 -0.5751 -0.1133 Baa -0.0701 -37.392 -13.342 -12.473 0.9765 -0.0352 -0.2124 9 H(1) Bbb -0.0006 -0.311 -0.111 -0.104 0.2153 0.1489 0.9651 Bcc 0.0707 37.702 13.453 12.576 0.0023 0.9882 -0.1530 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 19 09:30:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 19 09:30:34 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 Thu Mar 19 09:30:35 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 Thu Mar 19 09:31:26 2009, MaxMem= 157286400 cpu: 49.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.06814482D-02-1.34298590D-01 8.84172363D-03 Polarizability= 3.88053110D+01-2.94862052D+00 3.57384214D+01 -1.13646349D+00 9.07606724D-01 2.28530498D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059652 -0.000041491 -0.000180270 2 6 -0.000396863 0.000121470 -0.000178653 3 6 0.000158303 0.000020379 0.000552452 4 1 0.000124919 -0.000110428 -0.000004069 5 1 -0.000183160 0.000040513 0.000017265 6 1 0.000349767 -0.000221613 0.000139086 7 1 0.000145806 0.000195188 0.000028893 8 1 -0.000120168 -0.000017944 -0.000333442 9 1 -0.000018951 0.000013925 -0.000041262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552452 RMS 0.000193899 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.483509D+00 2 -0.451208D-02 0.477425D+00 3 0.723863D-03 0.335875D-02 0.432754D+00 4 -0.236467D+00 0.436637D-02 -0.494927D-02 0.543687D+00 5 -0.254054D-02 -0.743353D-01 -0.107874D-01 -0.513231D-02 0.574439D+00 6 -0.999978D-03 -0.145928D-01 -0.428487D-01 0.120109D-01 0.175131D+00 7 -0.109170D+00 0.621734D-01 0.591635D-02 -0.234327D-01 0.334328D-01 8 0.694813D-01 -0.202087D+00 0.739440D-02 0.441858D-02 -0.389981D-02 9 0.118340D-01 0.486270D-02 -0.417200D-01 0.416932D-03 -0.382020D-02 10 -0.619201D-01 -0.331253D-01 -0.599207D-01 -0.159984D-01 -0.194357D-01 11 -0.400618D-01 -0.995674D-01 -0.103073D+00 -0.227349D-02 -0.455329D-03 12 -0.633648D-01 -0.949953D-01 -0.179467D+00 0.583862D-03 0.665421D-03 13 -0.618416D-01 -0.407994D-01 0.643518D-01 -0.193374D-01 -0.142580D-01 14 -0.339249D-01 -0.993318D-01 0.100318D+00 -0.433221D-02 0.422872D-03 15 0.554520D-01 0.990067D-01 -0.177612D+00 0.471108D-02 -0.192752D-02 16 -0.770578D-02 -0.202979D-01 -0.966055D-02 -0.124756D+00 -0.116333D+00 17 0.418055D-02 0.244841D-02 -0.110609D-02 -0.118466D+00 -0.239599D+00 18 0.177817D-02 0.259957D-02 0.537369D-02 -0.472566D-01 -0.901083D-01 19 -0.692725D-02 0.252528D-01 0.523985D-02 -0.126271D+00 0.120609D+00 20 -0.517076D-02 0.388131D-02 0.139316D-02 0.123600D+00 -0.253117D+00 21 -0.230760D-02 0.362688D-03 -0.908487D-03 0.335841D-01 -0.703924D-01 22 0.706345D-02 0.119574D-01 -0.284339D-02 0.213443D-02 0.828647D-03 23 -0.129584D-01 -0.119641D-01 0.739669D-02 -0.238082D-02 0.169283D-02 24 -0.164402D-02 -0.243736D-02 0.548313D-02 0.581978D-03 0.904982D-03 25 -0.654063D-02 -0.501530D-02 0.114209D-02 0.441419D-03 0.282967D-02 26 0.255067D-01 0.353089D-02 -0.489434D-02 0.199331D-03 -0.514783D-02 27 -0.147171D-02 0.183508D-02 -0.105485D-02 0.316969D-03 0.334420D-03 6 7 8 9 10 6 0.105002D+00 7 0.379700D-02 0.578973D+00 8 0.153464D-02 0.162130D-01 0.552765D+00 9 0.194152D-02 -0.137323D+00 -0.746268D-01 0.902710D-01 10 -0.215567D-01 0.397142D-02 0.731132D-02 0.858768D-02 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-0.698317D-02 -0.498145D-02 31 32 31 0.104744D-01 32 0.882381D-02 0.108255D-01 Leave Link 716 at Thu Mar 19 09:31:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000419976 RMS 0.000133109 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00001 0.00101 0.00524 0.00635 0.03850 Eigenvalues --- 0.04443 0.08049 0.09596 0.09822 0.10277 Eigenvalues --- 0.11124 0.11455 0.18087 0.29463 0.29907 Eigenvalues --- 0.31640 0.34546 0.36047 0.36113 0.36152 Eigenvalues --- 0.363441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.12456602D-04. Linear search not attempted -- first point. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.020 Iteration 1 RMS(Cart)= 0.00356427 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81653 0.00010 0.00000 0.00006 0.00006 2.81659 R2 2.81682 0.00001 0.00000 0.00005 0.00005 2.81687 R3 2.10748 0.00002 0.00000 -0.00002 -0.00002 2.10746 R4 2.10853 0.00005 0.00000 -0.00006 -0.00006 2.10847 R5 2.06494 0.00004 0.00000 0.00000 0.00000 2.06495 R6 2.06369 -0.00009 0.00000 0.00000 0.00000 2.06370 R7 2.06487 0.00001 0.00000 0.00000 0.00000 2.06487 R8 2.06354 0.00001 0.00000 0.00001 0.00001 2.06354 A1 2.03161 0.00006 0.00000 -0.00036 -0.00036 2.03125 A2 1.90392 -0.00011 0.00000 -0.00008 -0.00008 1.90384 A3 1.90994 0.00009 0.00000 0.00017 0.00017 1.91010 A4 1.91216 0.00009 0.00000 0.00010 0.00010 1.91226 A5 1.90138 -0.00012 0.00000 -0.00001 -0.00001 1.90137 A6 1.78925 -0.00001 0.00000 0.00027 0.00027 1.78952 A7 2.10919 0.00036 0.00000 -0.00016 -0.00016 2.10903 A8 2.09963 0.00005 0.00000 0.00017 0.00017 2.09980 A9 2.07077 -0.00042 0.00000 -0.00007 -0.00007 2.07069 A10 2.11409 0.00003 0.00000 -0.00025 -0.00026 2.11384 A11 2.10012 0.00000 0.00000 0.00017 0.00017 2.10029 A12 2.06788 -0.00004 0.00000 0.00000 0.00000 2.06788 D1 0.36346 0.00007 0.00000 0.00556 0.00556 0.36902 D2 -2.87044 -0.00002 0.00000 0.00476 0.00476 -2.86568 D3 2.53746 0.00015 0.00000 0.00535 0.00535 2.54282 D4 -0.69643 0.00006 0.00000 0.00455 0.00455 -0.69189 D5 -1.80103 0.00012 0.00000 0.00572 0.00572 -1.79531 D6 1.24826 0.00003 0.00000 0.00491 0.00491 1.25317 D7 0.31079 0.00018 0.00000 0.00721 0.00721 0.31800 D8 -2.88165 -0.00005 0.00000 0.00509 0.00509 -2.87656 D9 -1.85900 0.00020 0.00000 0.00752 0.00752 -1.85149 D10 1.23174 -0.00003 0.00000 0.00539 0.00539 1.23714 D11 2.47967 0.00024 0.00000 0.00715 0.00715 2.48682 D12 -0.71277 0.00000 0.00000 0.00503 0.00503 -0.70774 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.012113 0.001800 NO RMS Displacement 0.003564 0.001200 NO Predicted change in Energy=-6.340568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 19 09:31:28 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 6 0 -0.007600 -0.007349 0.001346 2 6 0 1.482841 0.002153 0.004174 3 6 0 -0.678473 1.323766 0.006239 4 1 0 -0.366748 -0.603351 -0.870154 5 1 0 -0.376824 -0.602185 0.870108 6 1 0 2.036764 0.879201 0.347684 7 1 0 2.040230 -0.900249 -0.255794 8 1 0 -0.138543 2.229241 -0.281076 9 1 0 -1.739385 1.405819 0.251506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490474 0.000000 3 C 1.490625 2.533366 0.000000 4 H 1.115221 2.133557 2.139864 0.000000 5 H 1.115752 2.138556 2.132264 1.740291 0.000000 6 H 2.255071 1.092722 2.772496 3.075379 2.879729 7 H 2.248778 1.092060 3.522251 2.501825 2.683029 8 H 2.258151 2.769508 1.092684 2.902184 3.065775 9 H 2.249156 3.523377 1.091980 2.679369 2.504261 6 7 8 9 6 H 0.000000 7 H 1.879000 0.000000 8 H 2.636267 3.813319 0.000000 9 H 3.813905 4.456545 1.877328 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8772009 9.4384469 7.9989309 Leave Link 202 at Thu Mar 19 09:31:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0708091065 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 Thu Mar 19 09:31:31 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 Thu Mar 19 09:31:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 19 09:31:33 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. of initial guess= 0.9836 Leave Link 401 at Thu Mar 19 09:31:34 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803351573217 DIIS: error= 2.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803351573217 IErMin= 1 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.48D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.01D-05 MaxDP=1.33D-03 OVMax= 1.62D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803361106574 Delta-E= -0.000009533356 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803361106574 IErMin= 2 ErrMin= 3.28D-05 ErrMax= 3.28D-05 EMaxC= 1.00D-01 BMatC= 4.57D-07 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D+00 0.113D+01 Coeff: -0.128D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.02D-04 DE=-9.53D-06 OVMax= 5.08D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803361647779 Delta-E= -0.000000541206 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803361647779 IErMin= 3 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 4.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01-0.310D+00 0.129D+01 Coeff: 0.153D-01-0.310D+00 0.129D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=8.10D-05 DE=-5.41D-07 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803361678555 Delta-E= -0.000000030775 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803361678555 IErMin= 4 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-02-0.154D+00 0.497D+00 0.647D+00 Coeff: 0.995D-02-0.154D+00 0.497D+00 0.647D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.08D-05 DE=-3.08D-08 OVMax= 1.37D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803361679929 Delta-E= -0.000000001375 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803361679929 IErMin= 5 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 6.73D-10 BMatP= 5.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-03-0.833D-03-0.373D-01 0.252D+00 0.785D+00 Coeff: 0.856D-03-0.833D-03-0.373D-01 0.252D+00 0.785D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=3.19D-06 DE=-1.37D-09 OVMax= 3.97D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803361680121 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803361680121 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 6.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.640D-02-0.328D-01 0.512D-01 0.247D+00 0.728D+00 Coeff: -0.164D-03 0.640D-02-0.328D-01 0.512D-01 0.247D+00 0.728D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=9.32D-07 DE=-1.92D-10 OVMax= 1.13D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803361680128 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.74D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803361680128 IErMin= 7 ErrMin= 6.74D-08 ErrMax= 6.74D-08 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.173D-02-0.554D-02-0.828D-02-0.252D-02 0.191D+00 Coeff-Com: 0.823D+00 Coeff: -0.120D-03 0.173D-02-0.554D-02-0.828D-02-0.252D-02 0.191D+00 Coeff: 0.823D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.36D-07 DE=-6.37D-12 OVMax= 3.46D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803361680129 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803361680129 IErMin= 8 ErrMin= 2.88D-08 ErrMax= 2.88D-08 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04-0.399D-04 0.149D-02-0.900D-02-0.291D-01-0.773D-02 Coeff-Com: 0.321D+00 0.723D+00 Coeff: -0.284D-04-0.399D-04 0.149D-02-0.900D-02-0.291D-01-0.773D-02 Coeff: 0.321D+00 0.723D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=9.14D-08 DE=-8.24D-13 OVMax= 1.35D-07 SCF Done: E(UB+HF-LYP) = -117.803361680 A.U. after 8 cycles Convg = 0.5332D-08 -V/T = 2.0085 S**2 = 0.9835 KE= 1.168074534412D+02 PE=-4.102737452229D+02 EE= 1.065921209951D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9835, after 0.0522 Leave Link 502 at Thu Mar 19 09:31:49 2009, MaxMem= 157286400 cpu: 14.2 (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 Thu Mar 19 09:31:51 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 Thu Mar 19 09:31:52 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 Thu Mar 19 09:31:53 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 Thu Mar 19 09:32:50 2009, MaxMem= 157286400 cpu: 56.2 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.92D-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 32.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Mar 19 09:33:41 2009, MaxMem= 157286400 cpu: 49.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 19 09:33:42 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 Thu Mar 19 09:33:43 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 Thu Mar 19 09:34:34 2009, MaxMem= 157286400 cpu: 49.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.07700785D-02-1.34402720D-01 8.48279695D-03 Polarizability= 3.88033999D+01-2.96259511D+00 3.57221112D+01 -1.15308189D+00 9.14602615D-01 2.28876817D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059805 -0.000042128 -0.000176894 2 6 -0.000388651 0.000120552 -0.000173369 3 6 0.000158525 0.000021841 0.000540042 4 1 0.000123961 -0.000108449 -0.000004248 5 1 -0.000180626 0.000040426 0.000016727 6 1 0.000342611 -0.000218768 0.000137859 7 1 0.000142868 0.000191872 0.000026890 8 1 -0.000120752 -0.000019217 -0.000329324 9 1 -0.000018131 0.000013871 -0.000037682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540042 RMS 0.000190395 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.483320D+00 2 -0.442369D-02 0.477348D+00 3 0.660345D-03 0.327403D-02 0.433193D+00 4 -0.236429D+00 0.428178D-02 -0.509555D-02 0.543614D+00 5 -0.257593D-02 -0.742179D-01 -0.109098D-01 -0.534327D-02 0.572607D+00 6 -0.105142D-02 -0.147536D-01 -0.429861D-01 0.121959D-01 0.177511D+00 7 -0.109015D+00 0.621949D-01 0.603174D-02 -0.234267D-01 0.334165D-01 8 0.694466D-01 -0.202092D+00 0.757466D-02 0.444438D-02 -0.389036D-02 9 0.120101D-01 0.499328D-02 -0.418582D-01 0.414092D-03 -0.385941D-02 10 -0.618431D-01 -0.330225D-01 -0.598164D-01 -0.159693D-01 -0.194588D-01 11 -0.400621D-01 -0.995474D-01 -0.103082D+00 -0.225783D-02 -0.462026D-03 12 -0.633493D-01 -0.949306D-01 -0.179611D+00 0.608135D-03 0.641025D-03 13 -0.619150D-01 -0.409039D-01 0.644351D-01 -0.193548D-01 -0.142183D-01 14 -0.339200D-01 -0.993485D-01 0.100267D+00 -0.434510D-02 0.422675D-03 15 0.554443D-01 0.990235D-01 -0.177653D+00 0.474221D-02 -0.193792D-02 16 -0.770267D-02 -0.202606D-01 -0.979745D-02 -0.124640D+00 -0.115988D+00 17 0.416728D-02 0.242195D-02 -0.111790D-02 -0.118118D+00 -0.238689D+00 18 0.179732D-02 0.262536D-02 0.535777D-02 -0.479329D-01 -0.912797D-01 19 -0.693215D-02 0.252013D-01 0.532728D-02 -0.126369D+00 0.120520D+00 20 -0.516457D-02 0.388993D-02 0.140924D-02 0.123509D+00 -0.252333D+00 21 -0.235852D-02 0.372922D-03 -0.883249D-03 0.341547D-01 -0.714135D-01 22 0.703131D-02 0.119274D-01 -0.290650D-02 0.213608D-02 0.820336D-03 23 -0.129398D-01 -0.119649D-01 0.756573D-02 -0.237585D-02 0.169802D-02 24 -0.166545D-02 -0.248478D-02 0.546969D-02 0.593268D-03 0.914682D-03 25 -0.651499D-02 -0.499476D-02 0.116146D-02 0.438458D-03 0.282748D-02 26 0.254723D-01 0.351125D-02 -0.498044D-02 0.204513D-03 -0.513618D-02 27 -0.148735D-02 0.187993D-02 -0.102915D-02 0.320127D-03 0.333396D-03 6 7 8 9 10 6 0.106896D+00 7 0.383469D-02 0.577689D+00 8 0.154582D-02 0.153955D-01 0.552156D+00 9 0.194939D-02 -0.139695D+00 -0.761817D-01 0.921729D-01 10 -0.216235D-01 0.394980D-02 0.730134D-02 0.860880D-02 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-0.698445D-02 -0.498661D-02 31 32 31 0.104948D-01 32 0.883284D-02 0.108307D-01 Leave Link 716 at Thu Mar 19 09:34:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000411477 RMS 0.000130824 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00000 0.00103 0.00525 0.00635 0.03853 Eigenvalues --- 0.04445 0.08050 0.09597 0.09819 0.10277 Eigenvalues --- 0.11138 0.11455 0.18099 0.29464 0.29908 Eigenvalues --- 0.31638 0.34541 0.36048 0.36113 0.36151 Eigenvalues --- 0.363431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.72923298D-05. Quintic linear search produced a step of 2.00000. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.079 Iteration 1 RMS(Cart)= 0.00188613 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81659 0.00010 0.00012 -0.00015 -0.00003 2.81656 R2 2.81687 0.00001 0.00011 -0.00016 -0.00006 2.81682 R3 2.10746 0.00002 -0.00004 0.00011 0.00007 2.10753 R4 2.10847 0.00005 -0.00013 0.00016 0.00003 2.10849 R5 2.06495 0.00004 0.00001 0.00001 0.00002 2.06497 R6 2.06370 -0.00009 0.00001 -0.00002 -0.00001 2.06369 R7 2.06487 0.00001 0.00001 0.00000 0.00001 2.06489 R8 2.06354 0.00001 0.00001 -0.00001 0.00001 2.06355 A1 2.03125 0.00006 -0.00073 0.00093 0.00020 2.03145 A2 1.90384 -0.00010 -0.00016 0.00002 -0.00014 1.90370 A3 1.91010 0.00009 0.00033 -0.00024 0.00009 1.91019 A4 1.91226 0.00009 0.00020 -0.00020 0.00001 1.91226 A5 1.90137 -0.00012 -0.00002 0.00001 -0.00001 1.90136 A6 1.78952 -0.00001 0.00054 -0.00073 -0.00019 1.78933 A7 2.10903 0.00036 -0.00032 0.00086 0.00053 2.10957 A8 2.09980 0.00005 0.00034 -0.00044 -0.00010 2.09970 A9 2.07069 -0.00041 -0.00015 -0.00037 -0.00052 2.07018 A10 2.11384 0.00003 -0.00051 0.00059 0.00008 2.11391 A11 2.10029 0.00000 0.00033 -0.00049 -0.00016 2.10012 A12 2.06788 -0.00004 -0.00001 -0.00010 -0.00011 2.06777 D1 0.36902 0.00007 0.01113 -0.01451 -0.00338 0.36564 D2 -2.86568 -0.00002 0.00951 -0.01397 -0.00446 -2.87014 D3 2.54282 0.00015 0.01071 -0.01405 -0.00334 2.53947 D4 -0.69189 0.00006 0.00909 -0.01351 -0.00442 -0.69631 D5 -1.79531 0.00012 0.01143 -0.01503 -0.00360 -1.79891 D6 1.25317 0.00003 0.00982 -0.01449 -0.00467 1.24850 D7 0.31800 0.00018 0.01442 -0.01446 -0.00004 0.31796 D8 -2.87656 -0.00005 0.01018 -0.01455 -0.00437 -2.88093 D9 -1.85149 0.00020 0.01503 -0.01504 -0.00001 -1.85150 D10 1.23714 -0.00003 0.01079 -0.01513 -0.00434 1.23280 D11 2.48682 0.00024 0.01430 -0.01408 0.00022 2.48704 D12 -0.70774 0.00001 0.01006 -0.01417 -0.00411 -0.71185 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.005850 0.001800 NO RMS Displacement 0.001886 0.001200 NO Predicted change in Energy=-8.346648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 19 09:34:36 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 6 0 -0.007499 -0.007105 0.001469 2 6 0 1.482931 0.002146 0.003678 3 6 0 -0.678404 1.323955 0.007696 4 1 0 -0.366972 -0.602442 -0.870398 5 1 0 -0.376551 -0.602741 0.869774 6 1 0 2.037652 0.879717 0.344588 7 1 0 2.039965 -0.901353 -0.253209 8 1 0 -0.138682 2.229732 -0.279078 9 1 0 -1.740178 1.405136 0.249513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490460 0.000000 3 C 1.490594 2.533489 0.000000 4 H 1.115258 2.133466 2.139870 0.000000 5 H 1.115766 2.138617 2.132240 1.740198 0.000000 6 H 2.255399 1.092733 2.772689 3.074931 2.881298 7 H 2.248699 1.092057 3.522726 2.502722 2.681382 8 H 2.258175 2.769788 1.092690 2.902238 3.065835 9 H 2.249028 3.523812 1.091984 2.677735 2.505149 6 7 8 9 6 H 0.000000 7 H 1.878717 0.000000 8 H 2.635893 3.814560 0.000000 9 H 3.815377 4.456692 1.877274 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8896599 9.4378908 7.9975465 Leave Link 202 at Thu Mar 19 09:34:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0701666940 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 Thu Mar 19 09:34:39 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 Thu Mar 19 09:34:40 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 19 09:34:41 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. of initial guess= 0.9835 Leave Link 401 at Thu Mar 19 09:34:42 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803357708564 DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803357708564 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 4.91D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=7.51D-04 OVMax= 9.20D-04 Cycle 2 Pass 1 IDiag 1: E= -117.803360684690 Delta-E= -0.000002976127 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803360684690 IErMin= 2 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 4.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.112D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=1.10D-04 DE=-2.98D-06 OVMax= 2.92D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803360834953 Delta-E= -0.000000150262 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803360834953 IErMin= 3 ErrMin= 5.96D-06 ErrMax= 5.96D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02-0.106D+00 0.111D+01 Coeff: -0.372D-02-0.106D+00 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=5.53D-05 DE=-1.50D-07 OVMax= 7.25D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803360843810 Delta-E= -0.000000008857 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803360843810 IErMin= 4 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.940D-02-0.151D+00 0.396D+00 0.745D+00 Coeff: 0.940D-02-0.151D+00 0.396D+00 0.745D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.13D-07 MaxDP=8.47D-06 DE=-8.86D-09 OVMax= 1.73D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803360844917 Delta-E= -0.000000001108 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803360844917 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-02-0.528D-01 0.840D-01 0.315D+00 0.650D+00 Coeff: 0.391D-02-0.528D-01 0.840D-01 0.315D+00 0.650D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.83D-06 DE=-1.11D-09 OVMax= 3.21D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803360845018 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803360845018 IErMin= 6 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03 0.241D-02-0.207D-01 0.822D-02 0.201D+00 0.808D+00 Coeff: 0.102D-03 0.241D-02-0.207D-01 0.822D-02 0.201D+00 0.808D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=7.22D-07 DE=-1.01D-10 OVMax= 9.45D-07 Cycle 7 Pass 1 IDiag 1: E= -117.803360845024 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803360845024 IErMin= 7 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 2.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.334D-02-0.104D-01-0.129D-01 0.291D-01 0.239D+00 Coeff-Com: 0.752D+00 Coeff: -0.159D-03 0.334D-02-0.104D-01-0.129D-01 0.291D-01 0.239D+00 Coeff: 0.752D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=1.77D-07 DE=-6.57D-12 OVMax= 2.39D-07 SCF Done: E(UB+HF-LYP) = -117.803360845 A.U. after 7 cycles Convg = 0.9458D-08 -V/T = 2.0085 S**2 = 0.9837 KE= 1.168074154453D+02 PE=-4.102723579036D+02 EE= 1.065914149192D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9837, after 0.0522 Leave Link 502 at Thu Mar 19 09:34:56 2009, MaxMem= 157286400 cpu: 12.5 (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 Thu Mar 19 09:34:57 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 Thu Mar 19 09:34:58 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 Thu Mar 19 09:34:59 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 Thu Mar 19 09:35:57 2009, MaxMem= 157286400 cpu: 56.2 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.24D-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 32.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Mar 19 09:36:47 2009, MaxMem= 157286400 cpu: 49.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 19 09:36:48 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 Thu Mar 19 09:36:50 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 Thu Mar 19 09:37:40 2009, MaxMem= 157286400 cpu: 49.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.09934254D-02-1.34557900D-01 7.68224635D-03 Polarizability= 3.88001889D+01-2.95271125D+00 3.57292004D+01 -1.14707511D+00 9.08428948D-01 2.28727534D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055882 -0.000041860 -0.000156432 2 6 -0.000342809 0.000109341 -0.000147650 3 6 0.000143366 0.000020593 0.000477912 4 1 0.000117911 -0.000097714 -0.000005269 5 1 -0.000166663 0.000040065 0.000014373 6 1 0.000302248 -0.000198925 0.000136723 7 1 0.000126472 0.000173414 0.000009285 8 1 -0.000112186 -0.000019670 -0.000311119 9 1 -0.000012457 0.000014756 -0.000017822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477912 RMS 0.000170977 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.483426D+00 2 -0.453260D-02 0.477430D+00 3 0.608842D-03 0.315102D-02 0.432943D+00 4 -0.236456D+00 0.433114D-02 -0.493856D-02 0.543755D+00 5 -0.252902D-02 -0.742950D-01 -0.107987D-01 -0.520060D-02 0.573578D+00 6 -0.101656D-02 -0.146305D-01 -0.429030D-01 0.122778D-01 0.175994D+00 7 -0.109093D+00 0.622261D-01 0.610369D-02 -0.234159D-01 0.334315D-01 8 0.694342D-01 -0.202120D+00 0.732295D-02 0.443265D-02 -0.388828D-02 9 0.119623D-01 0.492522D-02 -0.418179D-01 0.417772D-03 -0.385045D-02 10 -0.618669D-01 -0.330283D-01 -0.599062D-01 -0.160016D-01 -0.194268D-01 11 -0.400068D-01 -0.993656D-01 -0.102971D+00 -0.227262D-02 -0.451777D-03 12 -0.633816D-01 -0.948455D-01 -0.179655D+00 0.588833D-03 0.648563D-03 13 -0.619035D-01 -0.408897D-01 0.643520D-01 -0.193392D-01 -0.142675D-01 14 -0.339447D-01 -0.995365D-01 0.100345D+00 -0.434868D-02 0.417863D-03 15 0.554225D-01 0.990948D-01 -0.177469D+00 0.471856D-02 -0.193656D-02 16 -0.769175D-02 -0.202630D-01 -0.971971D-02 -0.124847D+00 -0.116234D+00 17 0.417702D-02 0.245106D-02 -0.110770D-02 -0.118344D+00 -0.238992D+00 18 0.180076D-02 0.261562D-02 0.536485D-02 -0.476581D-01 -0.906648D-01 19 -0.692552D-02 0.252430D-01 0.526744D-02 -0.126274D+00 0.120577D+00 20 -0.517089D-02 0.387931D-02 0.139965D-02 0.123574D+00 -0.252919D+00 21 -0.231494D-02 0.368205D-03 -0.899298D-03 0.336891D-01 -0.706285D-01 22 0.704423D-02 0.119297D-01 -0.289625D-02 0.213555D-02 0.819109D-03 23 -0.129345D-01 -0.119695D-01 0.756954D-02 -0.237487D-02 0.169594D-02 24 -0.165652D-02 -0.251681D-02 0.547534D-02 0.589288D-03 0.911918D-03 25 -0.653346D-02 -0.501642D-02 0.112872D-02 0.442776D-03 0.283020D-02 26 0.255073D-01 0.352719D-02 -0.491092D-02 0.202858D-03 -0.514544D-02 27 -0.142478D-02 0.183796D-02 -0.103941D-02 0.315222D-03 0.324840D-03 6 7 8 9 10 6 0.105790D+00 7 0.384004D-02 0.578243D+00 8 0.152851D-02 0.156390D-01 0.552297D+00 9 0.193948D-02 -0.138545D+00 -0.759464D-01 0.915591D-01 10 -0.215913D-01 0.395522D-02 0.730625D-02 0.861786D-02 0.739506D-01 11 -0.151082D-02 -0.272088D-02 -0.226781D-01 -0.167286D-01 0.413486D-01 12 0.117263D-02 0.382532D-02 -0.328146D-02 0.338175D-02 0.658056D-01 13 0.188878D-01 0.514436D-02 0.869661D-02 -0.820471D-02 0.403913D-02 14 -0.133119D-03 -0.830985D-02 -0.219689D-01 0.194975D-01 0.315220D-02 15 0.331806D-02 -0.327416D-03 -0.744569D-03 0.136741D-02 0.719677D-02 16 -0.459767D-01 0.238095D-02 -0.220027D-02 0.195715D-03 -0.486275D-02 17 -0.873564D-01 0.953704D-03 0.145397D-02 0.481117D-03 0.375180D-03 18 -0.411359D-01 -0.465632D-03 -0.979409D-03 -0.385422D-03 -0.336897D-03 19 0.332971D-01 -0.522631D-02 -0.270223D-02 0.106119D-02 0.124574D-02 20 -0.725364D-01 -0.741188D-04 0.498407D-03 -0.935690D-05 0.365643D-03 21 -0.284236D-01 -0.195772D-03 -0.296552D-03 0.663646D-03 0.569922D-03 22 -0.235800D-03 -0.123872D+00 -0.120854D+00 0.497629D-01 -0.313852D-03 23 -0.352376D-03 -0.118623D+00 -0.249748D+00 0.690602D-01 0.277766D-03 24 -0.394127D-03 0.513466D-01 0.708953D-01 -0.310779D-01 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-0.146665D-02 0.937231D-03 -0.331622D-01 -0.336350D-01 0.667061D-01 21 -0.619582D-03 0.126242D-04 0.125507D-02 -0.774679D-03 -0.482761D-03 22 -0.667188D-03 0.140448D-03 0.121197D-02 -0.790734D-03 -0.434370D-03 23 0.115277D-02 -0.141999D-03 0.615364D-03 0.191001D-03 -0.820452D-03 24 0.110516D-02 -0.141745D-04 0.572270D-03 0.174945D-03 -0.772062D-03 25 -0.217780D-02 -0.108869D-03 -0.161526D-02 0.647867D-03 0.974521D-03 26 -0.222540D-02 0.189549D-04 -0.165835D-02 0.631811D-03 0.102291D-02 27 -0.880514D-03 -0.563980D-03 0.550965D-03 -0.534057D-03 -0.825766D-04 28 -0.939560D-03 -0.508465D-03 0.632425D-03 -0.724999D-03 0.203410D-03 29 0.692642D-03 0.994373D-03 0.215643D-02 -0.205716D-02 -0.171894D-03 30 0.633596D-03 0.104989D-02 0.223789D-02 -0.224810D-02 0.114092D-03 31 0.288490D-03 -0.772145D-03 -0.111469D-02 0.124452D-02 -0.209688D-03 32 0.229444D-03 -0.716630D-03 -0.103323D-02 0.105358D-02 0.762981D-04 21 22 23 24 25 21 0.911013D-02 22 0.762917D-02 0.998864D-02 23 -0.255318D-02 -0.433519D-02 0.106015D-01 24 -0.403415D-02 -0.197571D-02 0.881945D-02 0.108779D-01 25 -0.311367D-02 -0.477280D-02 -0.537211D-02 -0.703125D-02 0.100267D-01 26 -0.459463D-02 -0.241333D-02 -0.715412D-02 -0.497281D-02 0.836755D-02 27 -0.285287D-02 -0.288747D-02 0.991926D-03 0.957331D-03 0.896223D-03 28 -0.291832D-02 -0.317448D-02 0.672900D-03 0.416736D-03 0.107651D-02 29 0.905533D-03 0.107837D-02 -0.288584D-03 -0.115748D-03 -0.844596D-03 30 0.840090D-03 0.791357D-03 -0.607611D-03 -0.656344D-03 -0.664314D-03 31 0.106737D-02 0.709604D-03 0.304999D-03 -0.527621D-04 -0.274287D-03 32 0.100192D-02 0.422592D-03 -0.140272D-04 -0.593358D-03 -0.940050D-04 26 27 28 29 30 26 0.105489D-01 27 0.861628D-03 0.902484D-02 28 0.820341D-03 0.765990D-02 0.996490D-02 29 -0.671760D-03 -0.318453D-02 -0.469738D-02 0.990976D-02 30 -0.713047D-03 -0.454947D-02 -0.239238D-02 0.839691D-02 0.105540D-01 31 -0.632048D-03 -0.266447D-02 -0.432686D-02 -0.547522D-02 -0.713760D-02 32 -0.673335D-03 -0.402941D-02 -0.202186D-02 -0.698807D-02 -0.498051D-02 31 32 31 0.104894D-01 32 0.882703D-02 0.108346D-01 Leave Link 716 at Thu Mar 19 09:37:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363477 RMS 0.000118128 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test=-1.00D+00 RLast= 1.23D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00008024 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81656 0.00009 0.00000 0.00004 0.00004 2.81660 R2 2.81682 0.00001 0.00000 0.00000 0.00000 2.81682 R3 2.10753 0.00002 0.00000 0.00001 0.00001 2.10754 R4 2.10849 0.00004 0.00000 0.00002 0.00002 2.10851 R5 2.06497 0.00004 0.00000 0.00002 0.00002 2.06499 R6 2.06369 -0.00008 0.00000 -0.00004 -0.00004 2.06365 R7 2.06489 0.00001 0.00000 0.00000 0.00000 2.06489 R8 2.06355 0.00001 0.00000 0.00000 0.00000 2.06356 A1 2.03145 0.00005 0.00000 0.00002 0.00002 2.03148 A2 1.90370 -0.00009 0.00000 -0.00005 -0.00005 1.90365 A3 1.91019 0.00008 0.00000 0.00004 0.00004 1.91023 A4 1.91226 0.00008 0.00000 0.00004 0.00004 1.91230 A5 1.90136 -0.00011 0.00000 -0.00005 -0.00005 1.90131 A6 1.78933 -0.00001 0.00000 -0.00001 -0.00001 1.78933 A7 2.10957 0.00031 0.00000 0.00016 0.00016 2.10972 A8 2.09970 0.00004 0.00000 0.00002 0.00002 2.09972 A9 2.07018 -0.00036 0.00000 -0.00018 -0.00018 2.07000 A10 2.11391 0.00003 0.00000 0.00001 0.00001 2.11393 A11 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A12 2.06777 -0.00004 0.00000 -0.00002 -0.00002 2.06775 D1 0.36564 0.00007 0.00000 0.00004 0.00004 0.36568 D2 -2.87014 -0.00001 0.00000 0.00000 0.00000 -2.87014 D3 2.53947 0.00014 0.00000 0.00007 0.00007 2.53954 D4 -0.69631 0.00006 0.00000 0.00003 0.00003 -0.69628 D5 -1.79891 0.00012 0.00000 0.00006 0.00006 -1.79885 D6 1.24850 0.00004 0.00000 0.00002 0.00002 1.24851 D7 0.31796 0.00017 0.00000 0.00009 0.00009 0.31804 D8 -2.88093 -0.00004 0.00000 -0.00002 -0.00002 -2.88095 D9 -1.85150 0.00019 0.00000 0.00010 0.00010 -1.85140 D10 1.23280 -0.00002 0.00000 -0.00001 -0.00001 1.23279 D11 2.48704 0.00022 0.00000 0.00011 0.00011 2.48715 D12 -0.71185 0.00001 0.00000 0.00001 0.00001 -0.71184 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-6.165201D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4906 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1153 -DE/DX = 0.0 ! ! R4 R(1,5) 1.1158 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0921 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,9) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0739 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 109.4458 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 109.5646 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 108.9399 -DE/DX = -0.0001 ! ! A6 A(4,1,5) 102.5211 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.8693 -DE/DX = 0.0003 ! ! A8 A(1,2,7) 120.3037 -DE/DX = 0.0 ! ! A9 A(6,2,7) 118.6124 -DE/DX = -0.0004 ! ! A10 A(1,3,8) 121.1184 -DE/DX = 0.0 ! ! A11 A(1,3,9) 120.3282 -DE/DX = 0.0 ! ! A12 A(8,3,9) 118.4744 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 20.9495 -DE/DX = 0.0001 ! ! D2 D(3,1,2,7) -164.447 -DE/DX = 0.0 ! ! D3 D(4,1,2,6) 145.5011 -DE/DX = 0.0001 ! ! D4 D(4,1,2,7) -39.8954 -DE/DX = 0.0001 ! ! D5 D(5,1,2,6) -103.07 -DE/DX = 0.0001 ! ! D6 D(5,1,2,7) 71.5335 -DE/DX = 0.0 ! ! D7 D(2,1,3,8) 18.2177 -DE/DX = 0.0002 ! ! D8 D(2,1,3,9) -165.0652 -DE/DX = 0.0 ! ! D9 D(4,1,3,8) -106.0829 -DE/DX = 0.0002 ! ! D10 D(4,1,3,9) 70.6341 -DE/DX = 0.0 ! ! D11 D(5,1,3,8) 142.4968 -DE/DX = 0.0002 ! ! D12 D(5,1,3,9) -40.7861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 0.002 Angstoms. Leave Link 103 at Thu Mar 19 09:37:43 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 6 0 -0.007499 -0.007105 0.001469 2 6 0 1.482931 0.002146 0.003678 3 6 0 -0.678404 1.323955 0.007696 4 1 0 -0.366972 -0.602442 -0.870398 5 1 0 -0.376551 -0.602741 0.869774 6 1 0 2.037652 0.879717 0.344588 7 1 0 2.039965 -0.901353 -0.253209 8 1 0 -0.138682 2.229732 -0.279078 9 1 0 -1.740178 1.405136 0.249513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490460 0.000000 3 C 1.490594 2.533489 0.000000 4 H 1.115258 2.133466 2.139870 0.000000 5 H 1.115766 2.138617 2.132240 1.740198 0.000000 6 H 2.255399 1.092733 2.772689 3.074931 2.881298 7 H 2.248699 1.092057 3.522726 2.502722 2.681382 8 H 2.258175 2.769788 1.092690 2.902238 3.065835 9 H 2.249028 3.523812 1.091984 2.677735 2.505149 6 7 8 9 6 H 0.000000 7 H 1.878717 0.000000 8 H 2.635893 3.814560 0.000000 9 H 3.815377 4.456692 1.877274 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8896599 9.4378908 7.9975465 Leave Link 202 at Thu Mar 19 09:37:44 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. ********************************************************************** Alpha occ. eigenvalues -- -10.19970 -10.19097 -10.17717 -0.77959 -0.65014 Alpha occ. eigenvalues -- -0.56727 -0.45024 -0.43252 -0.40415 -0.36140 Alpha occ. eigenvalues -- -0.35781 -0.20305 Alpha virt. eigenvalues -- -0.04784 0.07282 0.09869 0.10953 0.12523 Alpha virt. eigenvalues -- 0.13974 0.16518 0.22725 0.28457 0.41229 Alpha virt. eigenvalues -- 0.42698 0.48446 0.48500 0.50951 0.53563 Alpha virt. eigenvalues -- 0.54494 0.57348 0.63504 0.64526 0.65857 Alpha virt. eigenvalues -- 0.66493 0.67908 0.69192 0.85614 0.88357 Alpha virt. eigenvalues -- 0.91095 0.96281 0.98172 1.01511 1.25526 Alpha virt. eigenvalues -- 1.30590 1.34141 1.38909 1.42821 1.46322 Alpha virt. eigenvalues -- 1.47589 1.49798 1.56565 1.57419 1.65570 Alpha virt. eigenvalues -- 1.66807 1.69652 1.72056 1.77119 1.78929 Alpha virt. eigenvalues -- 1.84446 1.88188 1.94666 2.05353 2.07186 Alpha virt. eigenvalues -- 2.15333 2.18135 2.21804 2.23689 2.39225 Alpha virt. eigenvalues -- 2.43129 2.52158 2.56581 2.61644 2.81643 Beta occ. eigenvalues -- -10.19969 -10.19087 -10.17725 -0.77956 -0.65017 Beta occ. eigenvalues -- -0.56728 -0.45022 -0.43249 -0.40419 -0.36148 Beta occ. eigenvalues -- -0.35777 -0.20280 Beta virt. eigenvalues -- -0.04803 0.07290 0.09852 0.10965 0.12518 Beta virt. eigenvalues -- 0.13974 0.16523 0.22724 0.28466 0.41228 Beta virt. eigenvalues -- 0.42705 0.48350 0.48562 0.50993 0.53697 Beta virt. eigenvalues -- 0.54328 0.57371 0.63495 0.64537 0.65858 Beta virt. eigenvalues -- 0.66491 0.67908 0.69197 0.85594 0.88273 Beta virt. eigenvalues -- 0.91138 0.96265 0.98218 1.01512 1.25571 Beta virt. eigenvalues -- 1.30617 1.34181 1.38769 1.42666 1.46321 Beta virt. eigenvalues -- 1.47725 1.49900 1.56423 1.57501 1.65717 Beta virt. eigenvalues -- 1.66701 1.69634 1.72012 1.77078 1.79045 Beta virt. eigenvalues -- 1.84498 1.88152 1.94543 2.05288 2.07310 Beta virt. eigenvalues -- 2.15311 2.18135 2.21854 2.23658 2.39254 Beta virt. eigenvalues -- 2.43115 2.52162 2.56522 2.61690 2.81641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503110 0.445882 0.445624 0.366160 0.365742 -0.034523 2 C 0.445882 4.976421 -0.053915 -0.026358 -0.041526 0.394355 3 C 0.445624 -0.053915 4.976894 -0.041366 -0.026743 -0.007260 4 H 0.366160 -0.026358 -0.041366 0.701191 -0.038984 0.007450 5 H 0.365742 -0.041526 -0.026743 -0.038984 0.701654 0.001773 6 H -0.034523 0.394355 -0.007260 0.007450 0.001773 0.652895 7 H -0.013288 0.375178 0.005376 -0.007563 0.000546 -0.044530 8 H -0.034683 -0.007270 0.394762 0.002207 0.007322 0.002677 9 H -0.013250 0.005395 0.375048 0.000345 -0.007282 0.000447 7 8 9 1 C -0.013288 -0.034683 -0.013250 2 C 0.375178 -0.007270 0.005395 3 C 0.005376 0.394762 0.375048 4 H -0.007563 0.002207 0.000345 5 H 0.000546 0.007322 -0.007282 6 H -0.044530 0.002677 0.000447 7 H 0.664286 0.000451 -0.000411 8 H 0.000451 0.652606 -0.044584 9 H -0.000411 -0.044584 0.664531 Mulliken atomic charges: 1 1 C -0.030773 2 C -0.068162 3 C -0.068420 4 H 0.036917 5 H 0.037497 6 H 0.026715 7 H 0.019954 8 H 0.026512 9 H 0.019760 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043641 2 C -0.021493 3 C -0.022148 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000357 -0.040914 0.041099 -0.001634 0.001299 0.000796 2 C -0.040914 1.109157 -0.000220 -0.011206 -0.036025 0.008920 3 C 0.041099 -0.000220 -1.108511 0.035461 0.011750 -0.001969 4 H -0.001634 -0.011206 0.035461 -0.049835 0.000484 -0.000996 5 H 0.001299 -0.036025 0.011750 0.000484 0.048433 0.000416 6 H 0.000796 0.008920 -0.001969 -0.000996 0.000416 -0.051437 7 H -0.001629 0.009535 -0.000197 -0.000766 0.000332 0.002817 8 H -0.000795 0.002063 -0.009107 -0.000429 0.001033 -0.000039 9 H 0.001620 0.000234 -0.009872 -0.000512 0.001013 -0.000036 7 8 9 1 C -0.001629 -0.000795 0.001620 2 C 0.009535 0.002063 0.000234 3 C -0.000197 -0.009107 -0.009872 4 H -0.000766 -0.000429 -0.000512 5 H 0.000332 0.001033 0.001013 6 H 0.002817 -0.000039 -0.000036 7 H -0.050291 0.000028 -0.000001 8 H 0.000028 0.051796 -0.002742 9 H -0.000001 -0.002742 0.050711 Mulliken atomic spin densities: 1 1 C 0.000200 2 C 1.041544 3 C -1.041566 4 H -0.029433 5 H 0.028733 6 H -0.041528 7 H -0.040172 8 H 0.041808 9 H 0.040415 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.065972 2 C -0.025635 3 C -0.026556 4 H -0.030182 5 H -0.030799 6 H 0.017078 7 H 0.006391 8 H 0.017799 9 H 0.005932 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004991 2 C -0.002166 3 C -0.002825 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 221.4373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2059 Y= -0.3420 Z= 0.0195 Tot= 0.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1582 YY= -19.8615 ZZ= -21.4682 XY= 0.2808 XZ= -0.1710 YZ= 0.1759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3378 YY= 0.6344 ZZ= -0.9722 XY= 0.2808 XZ= -0.1710 YZ= 0.1759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.1776 YYY= -26.0065 ZZZ= -0.3590 XYY= -3.7729 XXY= -8.5759 XXZ= 0.7416 XZZ= -6.2080 YZZ= -10.3549 YYZ= -0.8420 XYZ= 0.4708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.3526 YYYY= -117.2143 ZZZZ= -31.8107 XXXY= 17.9316 XXXZ= -0.0022 YYYX= 21.4136 YYYZ= -2.3377 ZZZX= 0.5538 ZZZY= -0.7721 XXYY= -44.2472 XXZZ= -34.6144 YYZZ= -26.8911 XXYZ= 2.2880 YYXZ= -0.2513 ZZXY= 7.7835 N-N= 6.907016669404D+01 E-N=-4.102723574748D+02 KE= 1.168074154453D+02 Exact polarizability: 38.800 -2.953 35.729 -1.147 0.908 22.873 Approx polarizability: 47.108 -1.368 45.641 -1.644 1.236 31.541 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00013 0.07391 0.02637 0.02465 2 C(13) 0.11798 66.31668 23.66344 22.12086 3 C(13) -0.11582 -65.10022 -23.22938 -21.71510 4 H(1) -0.01368 -30.57196 -10.90883 -10.19771 5 H(1) 0.01326 29.63539 10.57464 9.88530 6 H(1) -0.01283 -28.68437 -10.23530 -9.56808 7 H(1) -0.01281 -28.62643 -10.21462 -9.54875 8 H(1) 0.01294 28.92330 10.32055 9.64777 9 H(1) 0.01287 28.76978 10.26577 9.59657 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.023546 -0.022949 -0.000597 2 Atom -0.550115 -0.371708 0.921823 3 Atom 0.448876 0.510133 -0.959008 4 Atom 0.018670 -0.018919 0.000249 5 Atom 0.020664 -0.020573 -0.000091 6 Atom -0.046532 0.036501 0.010030 7 Atom -0.038420 0.036888 0.001532 8 Atom 0.031176 -0.023177 -0.007999 9 Atom -0.066852 0.068851 -0.001999 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.012174 -0.004807 -0.007240 2 Atom 0.023509 -0.041454 -0.481902 3 Atom -0.067586 -0.376670 -0.211037 4 Atom 0.011920 0.007279 -0.004916 5 Atom 0.008236 -0.007323 0.004029 6 Atom 0.062668 0.019372 0.014461 7 Atom -0.055831 -0.019050 0.007372 8 Atom -0.071442 0.002214 0.020886 9 Atom 0.002502 0.014400 -0.011456 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0273 -3.661 -1.306 -1.221 -0.2073 0.9529 0.2212 1 C(13) Bbb -0.0007 -0.097 -0.035 -0.032 0.2692 -0.1619 0.9494 Bcc 0.0280 3.758 1.341 1.254 0.9405 0.2564 -0.2230 Baa -0.5551 -74.488 -26.579 -24.846 0.9304 -0.3553 -0.0898 2 C(13) Bbb -0.5279 -70.834 -25.275 -23.628 0.3654 0.8802 0.3030 Bcc 1.0830 145.322 51.854 48.474 -0.0286 -0.3148 0.9487 Baa -1.0841 -145.479 -51.911 -48.527 0.2421 0.1374 0.9605 3 C(13) Bbb 0.5279 70.840 25.278 23.630 0.6299 0.7307 -0.2633 Bcc 0.5562 74.639 26.633 24.897 0.7380 -0.6687 -0.0903 Baa -0.0243 -12.960 -4.625 -4.323 -0.2998 0.9144 0.2721 4 H(1) Bbb 0.0007 0.397 0.142 0.132 -0.1591 -0.3291 0.9308 Bcc 0.0235 12.564 4.483 4.191 0.9406 0.2358 0.2441 Baa -0.0234 -12.500 -4.460 -4.170 -0.2156 0.9486 -0.2314 5 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 0.2152 0.2774 0.9363 Bcc 0.0240 12.810 4.571 4.273 0.9525 0.1521 -0.2640 Baa -0.0814 -43.416 -15.492 -14.482 0.8829 -0.4553 -0.1151 6 H(1) Bbb 0.0040 2.143 0.765 0.715 -0.0469 -0.3293 0.9430 Bcc 0.0774 41.273 14.727 13.767 0.4672 0.8272 0.3121 Baa -0.0706 -37.691 -13.449 -12.572 0.8771 0.4426 0.1863 7 H(1) Bbb 0.0005 0.276 0.099 0.092 -0.0594 -0.2850 0.9567 Bcc 0.0701 37.415 13.351 12.480 -0.4766 0.8502 0.2237 Baa -0.0774 -41.291 -14.734 -13.773 0.5346 0.8044 -0.2592 8 H(1) Bbb -0.0042 -2.241 -0.800 -0.747 0.2408 0.1490 0.9591 Bcc 0.0816 43.532 15.533 14.521 0.8101 -0.5751 -0.1141 Baa -0.0701 -37.389 -13.341 -12.472 0.9765 -0.0351 -0.2125 9 H(1) Bbb -0.0006 -0.311 -0.111 -0.104 0.2153 0.1514 0.9647 Bcc 0.0707 37.700 13.452 12.575 0.0017 0.9878 -0.1554 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 19 09:37:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.09934254D-02-1.34557900D-01 7.68224635D-03 Polarizability= 3.88001889D+01-2.95271125D+00 3.57292004D+01 -1.14707511D+00 9.08428948D-01 2.28727534D+01 Full mass-weighted force constant matrix: Low frequencies --- -18.8549 -17.2217 -0.0013 -0.0012 -0.0009 10.2524 Low frequencies --- 35.1360 197.9866 373.3957 Diagonal vibrational polarizability: 0.6571919 1.1445619 18.8039574 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 -- 34.1033 197.9642 373.3944 Red. masses -- 1.0211 1.1081 1.8214 Frc consts -- 0.0007 0.0256 0.1496 IR Inten -- 0.1173 9.2453 1.0512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.05 0.09 0.14 0.00 2 6 -0.01 0.01 0.02 0.00 0.01 -0.05 0.09 -0.12 -0.02 3 6 0.01 0.00 -0.01 -0.01 0.00 -0.06 -0.15 0.03 0.02 4 1 0.02 0.00 -0.02 -0.10 -0.17 0.22 0.05 0.13 0.02 5 1 -0.03 0.00 -0.01 0.10 0.17 0.22 0.10 0.11 -0.01 6 1 -0.05 -0.14 0.49 -0.01 -0.20 0.51 0.35 -0.36 0.20 7 1 0.03 0.15 -0.39 0.00 0.11 -0.40 -0.19 -0.33 0.10 8 1 -0.11 -0.10 -0.57 0.14 0.07 0.45 -0.48 0.15 -0.19 9 1 0.12 0.09 0.44 -0.07 -0.03 -0.33 -0.20 -0.31 -0.10 4 5 6 A A A Frequencies -- 415.3563 421.6458 757.8479 Red. masses -- 1.3053 1.1826 1.5233 Frc consts -- 0.1327 0.1239 0.5155 IR Inten -- 19.4534 51.1320 1.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.01 0.02 0.03 -0.01 0.00 0.18 2 6 -0.02 0.04 -0.06 0.01 -0.05 0.10 0.01 0.05 -0.07 3 6 0.07 0.01 0.12 -0.01 0.01 0.00 -0.04 -0.03 -0.07 4 1 -0.06 0.08 -0.04 0.08 0.10 -0.05 0.34 0.38 -0.25 5 1 0.01 -0.11 -0.02 -0.11 -0.04 -0.06 -0.19 -0.47 -0.25 6 1 -0.08 -0.02 0.19 0.10 0.11 -0.47 0.26 -0.15 0.06 7 1 0.02 0.02 0.11 0.00 0.19 -0.75 -0.23 -0.12 0.00 8 1 -0.02 -0.14 -0.51 -0.06 0.01 -0.08 0.24 -0.15 0.07 9 1 -0.14 -0.05 -0.77 -0.08 -0.06 -0.28 0.00 0.25 0.01 7 8 9 A A A Frequencies -- 900.8715 928.9207 1080.2017 Red. masses -- 2.4167 1.2926 1.4062 Frc consts -- 1.1556 0.6571 0.9667 IR Inten -- 0.5713 0.1368 2.1622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.00 0.02 -0.02 0.10 0.07 0.12 0.00 2 6 0.22 -0.08 -0.02 -0.01 -0.06 -0.06 -0.05 -0.07 0.02 3 6 -0.18 0.15 0.02 0.05 0.04 -0.05 -0.04 -0.08 -0.02 4 1 -0.13 -0.05 -0.01 -0.10 0.32 -0.09 -0.42 0.37 0.03 5 1 0.04 -0.14 0.01 -0.32 -0.07 -0.09 0.52 -0.22 -0.03 6 1 -0.08 0.09 0.04 -0.41 0.14 0.08 -0.35 0.11 0.03 7 1 0.60 0.12 0.07 0.39 0.15 0.08 0.15 0.07 0.00 8 1 0.14 -0.04 -0.04 -0.32 0.30 0.07 0.26 -0.26 -0.03 9 1 -0.17 0.62 -0.06 0.04 -0.41 0.07 0.00 0.16 0.00 10 11 12 A A A Frequencies -- 1126.9284 1166.5336 1330.2925 Red. masses -- 1.9298 1.3257 1.6630 Frc consts -- 1.4440 1.0629 1.7339 IR Inten -- 0.0849 1.0848 1.2048 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.10 0.01 0.06 0.10 0.00 0.20 -0.12 -0.02 2 6 -0.15 -0.03 0.00 -0.03 -0.06 -0.05 -0.02 0.05 0.01 3 6 -0.04 0.15 0.00 -0.04 -0.05 0.05 -0.05 0.00 0.01 4 1 0.52 -0.27 -0.01 0.53 -0.23 0.03 -0.53 0.30 0.01 5 1 0.48 -0.34 -0.01 -0.46 0.36 -0.03 -0.49 0.32 0.01 6 1 -0.28 0.04 -0.01 -0.32 0.08 0.03 -0.03 0.04 0.00 7 1 -0.17 -0.02 -0.03 0.19 0.06 0.04 -0.31 -0.11 -0.04 8 1 -0.17 0.24 0.00 0.22 -0.23 -0.03 -0.04 0.01 0.00 9 1 -0.06 0.16 -0.03 -0.04 0.20 -0.03 -0.05 0.33 -0.03 13 14 15 A A A Frequencies -- 1387.6567 1426.5898 1446.2282 Red. masses -- 1.0586 1.2617 1.1772 Frc consts -- 1.2011 1.5129 1.4507 IR Inten -- 6.7388 0.1159 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 -0.06 0.03 0.01 -0.01 -0.02 0.00 2 6 0.01 0.01 0.00 0.10 -0.01 0.00 0.08 0.00 0.00 3 6 0.00 0.01 0.00 0.05 -0.08 0.00 -0.04 0.08 0.00 4 1 -0.29 -0.47 0.45 0.07 -0.03 -0.01 0.02 0.00 -0.03 5 1 -0.28 -0.46 -0.45 0.06 -0.04 0.00 -0.01 0.01 0.03 6 1 0.00 0.01 0.01 -0.43 0.28 0.08 -0.38 0.27 0.07 7 1 -0.03 -0.01 -0.01 -0.38 -0.26 -0.11 -0.42 -0.27 -0.11 8 1 0.00 0.01 -0.01 -0.44 0.25 0.08 0.42 -0.22 -0.07 9 1 0.01 -0.03 0.01 0.06 0.45 -0.09 -0.05 -0.51 0.09 16 17 18 A A A Frequencies -- 2906.7961 2914.4333 3139.0430 Red. masses -- 1.0866 1.0657 1.0506 Frc consts -- 5.4095 5.3332 6.0995 IR Inten -- 23.6585 24.0329 18.5204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.08 -0.03 -0.05 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 4 1 -0.11 -0.19 -0.23 0.30 0.49 0.75 0.00 0.00 0.00 5 1 0.31 0.51 -0.73 0.10 0.16 -0.28 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.29 0.48 0.18 7 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.28 -0.47 -0.14 8 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.21 -0.34 0.11 9 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.38 -0.02 -0.09 19 20 21 A A A Frequencies -- 3141.9055 3252.5339 3253.2465 Red. masses -- 1.0515 1.1194 1.1189 Frc consts -- 6.1157 6.9773 6.9771 IR Inten -- 4.4259 8.4900 13.6797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.00 0.00 -0.07 -0.02 0.00 0.07 0.02 3 6 0.02 -0.05 0.00 0.06 0.03 -0.02 0.06 0.03 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 6 1 0.20 0.33 0.13 0.25 0.40 0.15 -0.25 -0.38 -0.15 7 1 0.20 -0.33 -0.10 -0.27 0.43 0.12 0.25 -0.41 -0.12 8 1 0.30 0.48 -0.15 -0.23 -0.39 0.12 -0.24 -0.42 0.13 9 1 -0.55 0.03 0.13 -0.49 0.04 0.11 -0.50 0.04 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 47.63150 191.22294 225.66186 X 0.85299 0.52193 0.00091 Y -0.52188 0.85292 -0.01331 Z -0.00772 0.01088 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.81841 0.45295 0.38382 Rotational constants (GHZ): 37.88966 9.43789 7.99755 Zero-point vibrational energy 189024.9 (Joules/Mol) 45.17803 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.07 284.83 537.23 597.60 606.65 (Kelvin) 1090.37 1296.15 1336.51 1554.17 1621.40 1678.38 1913.99 1996.53 2052.54 2080.80 4182.23 4193.21 4516.38 4520.50 4679.67 4680.69 Zero-point correction= 0.071996 (Hartree/Particle) Thermal correction to Energy= 0.077473 Thermal correction to Enthalpy= 0.078418 Thermal correction to Gibbs Free Energy= 0.044816 Sum of electronic and zero-point Energies= -117.731365 Sum of electronic and thermal Energies= -117.725887 Sum of electronic and thermal Enthalpies= -117.724943 Sum of electronic and thermal Free Energies= -117.758545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.615 17.072 70.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.246 Vibrational 46.838 11.111 11.340 Vibration 1 0.594 1.983 5.575 Vibration 2 0.637 1.843 2.152 Vibration 3 0.745 1.527 1.066 Vibration 4 0.779 1.437 0.908 Vibration 5 0.784 1.423 0.886 Q Log10(Q) Ln(Q) Total Bot 0.243407D-20 -20.613668 -47.464724 Total V=0 0.317703D+13 12.502022 28.786969 Vib (Bot) 0.139953D-31 -31.854017 -73.346585 Vib (Bot) 1 0.606954D+01 0.783156 1.803283 Vib (Bot) 2 0.100801D+01 0.003465 0.007977 Vib (Bot) 3 0.486445D+00 -0.312966 -0.720631 Vib (Bot) 4 0.424240D+00 -0.372389 -0.857457 Vib (Bot) 5 0.415914D+00 -0.380997 -0.877277 Vib (V=0) 0.182672D+02 1.261672 2.905108 Vib (V=0) 1 0.659010D+01 0.818892 1.885569 Vib (V=0) 2 0.162520D+01 0.210908 0.485633 Vib (V=0) 3 0.119759D+01 0.078307 0.180310 Vib (V=0) 4 0.115573D+01 0.062856 0.144730 Vib (V=0) 5 0.115037D+01 0.060838 0.140086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.162290D+05 4.210293 9.694557 stabilite de la fonction donde et reopt IR Spectrum 33 33 22 111 1 1 11 22 11 99 443 3 1 10 99 7 44 3 1 55 43 10 428 3 6 28 20 5 21 7 9 3 33 29 47 678 0 7 70 91 8 25 3 8 4 XX XX XX XX X X XX XX X XX X X X XX XX XX X XX X XX X XX X XX X X X XX XX X X X XX XX X XX XX X XX XX XX XX XX X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055882 -0.000041860 -0.000156432 2 6 -0.000342809 0.000109341 -0.000147650 3 6 0.000143366 0.000020593 0.000477912 4 1 0.000117911 -0.000097714 -0.000005269 5 1 -0.000166663 0.000040065 0.000014373 6 1 0.000302248 -0.000198925 0.000136723 7 1 0.000126472 0.000173414 0.000009285 8 1 -0.000112186 -0.000019670 -0.000311119 9 1 -0.000012457 0.000014756 -0.000017822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477912 RMS 0.000170977 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.483426D+00 2 -0.453260D-02 0.477430D+00 3 0.608842D-03 0.315102D-02 0.432943D+00 4 -0.236456D+00 0.433114D-02 -0.493856D-02 0.543755D+00 5 -0.252902D-02 -0.742950D-01 -0.107987D-01 -0.520060D-02 0.573578D+00 6 -0.101656D-02 -0.146305D-01 -0.429030D-01 0.122778D-01 0.175994D+00 7 -0.109093D+00 0.622261D-01 0.610369D-02 -0.234159D-01 0.334315D-01 8 0.694342D-01 -0.202120D+00 0.732295D-02 0.443265D-02 -0.388828D-02 9 0.119623D-01 0.492522D-02 -0.418179D-01 0.417772D-03 -0.385045D-02 10 -0.618669D-01 -0.330283D-01 -0.599062D-01 -0.160016D-01 -0.194268D-01 11 -0.400068D-01 -0.993656D-01 -0.102971D+00 -0.227262D-02 -0.451777D-03 12 -0.633816D-01 -0.948455D-01 -0.179655D+00 0.588833D-03 0.648563D-03 13 -0.619035D-01 -0.408897D-01 0.643520D-01 -0.193392D-01 -0.142675D-01 14 -0.339447D-01 -0.995365D-01 0.100345D+00 -0.434868D-02 0.417863D-03 15 0.554225D-01 0.990948D-01 -0.177469D+00 0.471856D-02 -0.193656D-02 16 -0.769175D-02 -0.202630D-01 -0.971971D-02 -0.124847D+00 -0.116234D+00 17 0.417702D-02 0.245106D-02 -0.110770D-02 -0.118344D+00 -0.238992D+00 18 0.180076D-02 0.261562D-02 0.536485D-02 -0.476581D-01 -0.906648D-01 19 -0.692552D-02 0.252430D-01 0.526744D-02 -0.126274D+00 0.120577D+00 20 -0.517089D-02 0.387931D-02 0.139965D-02 0.123574D+00 -0.252919D+00 21 -0.231494D-02 0.368205D-03 -0.899298D-03 0.336891D-01 -0.706285D-01 22 0.704423D-02 0.119297D-01 -0.289625D-02 0.213555D-02 0.819109D-03 23 -0.129345D-01 -0.119695D-01 0.756954D-02 -0.237487D-02 0.169594D-02 24 -0.165652D-02 -0.251681D-02 0.547534D-02 0.589288D-03 0.911918D-03 25 -0.653346D-02 -0.501642D-02 0.112872D-02 0.442776D-03 0.283020D-02 26 0.255073D-01 0.352719D-02 -0.491092D-02 0.202858D-03 -0.514544D-02 27 -0.142478D-02 0.183796D-02 -0.103941D-02 0.315222D-03 0.324840D-03 6 7 8 9 10 6 0.105790D+00 7 0.384004D-02 0.578243D+00 8 0.152851D-02 0.156390D-01 0.552297D+00 9 0.193948D-02 -0.138545D+00 -0.759464D-01 0.915591D-01 10 -0.215913D-01 0.395522D-02 0.730625D-02 0.861786D-02 0.739506D-01 11 -0.151082D-02 -0.272088D-02 -0.226781D-01 -0.167286D-01 0.413486D-01 12 0.117263D-02 0.382532D-02 -0.328146D-02 0.338175D-02 0.658056D-01 13 0.188878D-01 0.514436D-02 0.869661D-02 -0.820471D-02 0.403913D-02 14 -0.133119D-03 -0.830985D-02 -0.219689D-01 0.194975D-01 0.315220D-02 15 0.331806D-02 -0.327416D-03 -0.744569D-03 0.136741D-02 0.719677D-02 16 -0.459767D-01 0.238095D-02 -0.220027D-02 0.195715D-03 -0.486275D-02 17 -0.873564D-01 0.953704D-03 0.145397D-02 0.481117D-03 0.375180D-03 18 -0.411359D-01 -0.465632D-03 -0.979409D-03 -0.385422D-03 -0.336897D-03 19 0.332971D-01 -0.522631D-02 -0.270223D-02 0.106119D-02 0.124574D-02 20 -0.725364D-01 -0.741188D-04 0.498407D-03 -0.935690D-05 0.365643D-03 21 -0.284236D-01 -0.195772D-03 -0.296552D-03 0.663646D-03 0.569922D-03 22 -0.235800D-03 -0.123872D+00 -0.120854D+00 0.497629D-01 -0.313852D-03 23 -0.352376D-03 -0.118623D+00 -0.249748D+00 0.690602D-01 0.277766D-03 24 -0.394127D-03 0.513466D-01 0.708953D-01 -0.310779D-01 0.120915D-03 25 0.517596D-03 -0.328116D+00 0.202477D-01 0.747320D-01 -0.145589D-03 26 -0.100262D-02 0.174778D-01 -0.538457D-01 0.257081D-02 -0.370500D-03 27 0.636337D-03 0.744182D-01 0.150163D-02 -0.256301D-01 -0.476664D-03 11 12 13 14 15 11 0.116080D+00 12 0.108269D+00 0.201898D+00 13 0.304946D-02 -0.729600D-02 0.738409D-01 14 0.721975D-02 -0.116611D-01 0.417938D-01 0.116685D+00 15 0.119426D-01 -0.258843D-01 -0.665235D-01 -0.107669D+00 0.199638D+00 16 -0.712138D-03 0.550872D-03 -0.173497D-02 -0.542656D-03 -0.666654D-04 17 0.469287D-03 0.113208D-02 0.220887D-03 -0.745882D-04 -0.587670D-04 18 -0.387292D-03 -0.412803D-03 -0.134797D-03 -0.138243D-03 -0.149381D-02 19 -0.120125D-03 -0.419577D-03 -0.657900D-04 -0.327986D-03 0.530803D-03 20 0.469163D-03 0.276269D-04 0.453804D-03 -0.147664D-03 -0.167208D-04 21 0.100016D-02 0.720324D-03 -0.618259D-03 0.303259D-03 0.367623D-03 22 0.103065D-02 0.715325D-04 -0.515241D-03 0.252461D-02 -0.738499D-03 23 -0.174397D-02 0.190096D-03 0.139516D-02 -0.375779D-02 -0.985596D-03 24 0.240607D-05 -0.158935D-02 0.151311D-03 0.452030D-03 -0.591195D-03 25 0.403873D-03 0.255085D-03 0.534257D-03 0.323474D-05 -0.212529D-03 26 0.000000D+00 -0.479105D-03 -0.452563D-03 0.116277D-02 0.374304D-03 27 0.383995D-03 0.368078D-03 -0.613808D-03 -0.996140D-03 0.746793D-03 16 17 18 19 20 16 0.127871D+00 17 0.125959D+00 0.245693D+00 18 0.507545D-01 0.923320D-01 0.376205D-01 19 0.867164D-02 -0.128536D-01 -0.384704D-02 0.129064D+00 20 0.126961D-01 -0.112935D-01 -0.334560D-02 -0.131650D+00 0.258929D+00 21 0.459643D-02 -0.557825D-02 0.698596D-03 -0.355833D-01 0.747207D-01 22 -0.479846D-04 -0.482276D-03 -0.209138D-03 0.735888D-04 -0.918061D-04 23 0.105346D-02 0.152403D-03 0.380426D-03 0.148265D-03 0.342162D-03 24 -0.405044D-03 0.423868D-05 -0.191093D-04 -0.110107D-03 -0.142331D-03 25 0.260998D-03 -0.608978D-05 0.963647D-04 -0.564209D-03 -0.102455D-03 26 0.243185D-03 0.140431D-03 0.187347D-03 0.168594D-02 0.242444D-03 27 0.705963D-04 0.151645D-03 -0.236863D-03 -0.196420D-03 -0.975851D-04 21 22 23 24 25 21 0.260296D-01 22 -0.981573D-04 0.122905D+00 23 -0.950127D-04 0.126412D+00 0.260634D+00 24 -0.261172D-03 -0.515002D-01 -0.743645D-01 0.274421D-01 25 -0.450261D-04 -0.740991D-02 0.464630D-02 0.146372D-02 0.341531D+00 26 0.205946D-03 -0.212877D-01 0.439474D-02 0.475779D-02 -0.230064D-01 27 0.110436D-02 0.584360D-02 -0.140278D-02 0.101540D-02 -0.779360D-01 26 27 26 0.495227D-01 27 -0.170356D-02 0.230355D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.315760D+00 2 0.111038D-01 0.315516D+00 3 0.745861D-02 0.137288D-01 0.301910D+00 4 0.138266D-01 0.771958D-02 0.579402D-02 0.300705D+00 5 0.154066D-02 0.530572D-04 -0.358166D-04 0.266896D-04 0.360123D+00 6 0.134581D-02 0.163620D-04 0.615450D-03 0.301748D-03 -0.139964D-03 7 0.857517D-04 0.144014D-02 0.724006D-05 -0.292590D-04 0.459975D-03 8 0.423336D-04 0.135096D-02 0.322110D-03 0.614886D-03 -0.114258D-03 9 0.190459D-01 0.189481D-01 -0.431395D-02 -0.427561D-02 -0.386743D-02 10 0.784553D-02 -0.164433D-01 0.341270D-02 -0.160187D-02 0.331568D-02 11 0.701932D-02 -0.155840D-01 -0.228876D-02 0.196756D-02 0.119638D-02 12 -0.154931D-01 0.708009D-02 0.186945D-02 -0.225369D-02 0.530116D-04 13 -0.165968D-01 0.793968D-02 -0.159092D-02 0.328014D-02 0.907973D-03 14 -0.486792D-02 -0.497929D-02 0.394964D-02 0.394702D-02 -0.128881D-02 15 0.923207D-02 -0.462497D-02 0.270259D-02 0.926773D-03 0.397339D-02 16 0.816467D-02 0.448788D-02 -0.172221D-02 0.106025D-03 -0.104424D-01 17 -0.173695D-01 0.177621D-03 -0.968586D-03 -0.995281D-03 0.650466D-02 18 -0.471516D-02 0.927992D-02 0.102285D-02 0.266043D-02 0.879581D-03 19 0.450753D-02 0.806585D-02 0.237577D-04 -0.170208D-02 -0.140921D-03 20 0.234553D-03 -0.173641D-01 -0.102278D-02 -0.952820D-03 -0.738652D-03 21 -0.483483D-03 0.293531D-03 -0.255481D-02 0.290176D-02 -0.665454D-03 22 -0.107488D-02 0.814387D-03 -0.246025D-02 0.331863D-02 0.125722D-03 23 -0.320815D-03 0.104685D-01 -0.444890D-03 -0.474656D-02 -0.751766D-03 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775,0.00439474,0.00475779,-0.02300635,0.04952271,-0.00142478,0.0018379 6,-0.00103941,0.00031522,0.00032484,0.00063634,0.07441823,0.00150163,- 0.02563015,-0.00047666,0.00038400,0.00036808,-0.00061381,-0.00099614,0 .00074679,0.00007060,0.00015164,-0.00023686,-0.00019642,-0.00009759,0. 00110436,0.00584360,-0.00140278,0.00101540,-0.07793597,-0.00170356,0.0 2303545\\0.00005588,0.00004186,0.00015643,0.00034281,-0.00010934,0.000 14765,-0.00014337,-0.00002059,-0.00047791,-0.00011791,0.00009771,0.000 00527,0.00016666,-0.00004006,-0.00001437,-0.00030225,0.00019892,-0.000 13672,-0.00012647,-0.00017341,-0.00000929,0.00011219,0.00001967,0.0003 1112,0.00001246,-0.00001476,0.00001782\\\@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Leave Link 9999 at Thu Mar 19 09:37:48 2009, MaxMem= 157286400 cpu: 0.0 Job cpu time: 0 days 0 hours 9 minutes 35.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 19 09:37:48 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 ----------------------------------------------------------------- 1/8=2,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/15=1,40=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/8=2,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Thu Mar 19 09:37:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) --------------------------------------- stabilite de la fonction donde et reopt --------------------------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk28.chk Charge = 0 Multiplicity = 1 C,0,-0.0074986414,-0.0071046319,0.0014693294 C,0,1.4829312134,0.0021456148,0.0036782643 C,0,-0.6784043042,1.3239545737,0.0076960147 H,0,-0.3669720212,-0.6024418046,-0.8703984093 H,0,-0.3765512485,-0.6027407377,0.8697735136 H,0,2.0376516397,0.8797171623,0.3445878718 H,0,2.0399649338,-0.9013533882,-0.2532091577 H,0,-0.1386824062,2.2297322743,-0.2790781588 H,0,-1.7401781654,1.4051359373,0.249512732 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= 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu Mar 19 09:37:49 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(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4906 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1153 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.1158 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.092 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3936 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0739 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4458 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.5646 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.9399 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 102.5211 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.8693 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.3037 calculate D2E/DX2 analytically ! ! A9 A(6,2,7) 118.6124 calculate D2E/DX2 analytically ! ! A10 A(1,3,8) 121.1184 calculate D2E/DX2 analytically ! ! A11 A(1,3,9) 120.3282 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 118.4744 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 20.9495 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -164.447 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,6) 145.5011 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,7) -39.8954 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -103.07 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) 71.5335 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,8) 18.2177 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) -165.0652 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,8) -106.0829 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,9) 70.6341 calculate D2E/DX2 analytically ! ! D11 D(5,1,3,8) 142.4968 calculate D2E/DX2 analytically ! ! D12 D(5,1,3,9) -40.7861 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=2.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 19 09:37:50 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 6 0 -0.007499 -0.007105 0.001469 2 6 0 1.482931 0.002146 0.003678 3 6 0 -0.678404 1.323955 0.007696 4 1 0 -0.366972 -0.602442 -0.870398 5 1 0 -0.376551 -0.602741 0.869774 6 1 0 2.037652 0.879717 0.344588 7 1 0 2.039965 -0.901353 -0.253209 8 1 0 -0.138682 2.229732 -0.279078 9 1 0 -1.740178 1.405136 0.249513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490460 0.000000 3 C 1.490594 2.533489 0.000000 4 H 1.115258 2.133466 2.139870 0.000000 5 H 1.115766 2.138617 2.132240 1.740198 0.000000 6 H 2.255399 1.092733 2.772689 3.074931 2.881298 7 H 2.248699 1.092057 3.522726 2.502722 2.681382 8 H 2.258175 2.769788 1.092690 2.902238 3.065835 9 H 2.249028 3.523812 1.091984 2.677735 2.505149 6 7 8 9 6 H 0.000000 7 H 1.878717 0.000000 8 H 2.635893 3.814560 0.000000 9 H 3.815377 4.456692 1.877274 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.8896599 9.4378908 7.9975465 Leave Link 202 at Thu Mar 19 09:37:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0701666940 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 Thu Mar 19 09:37:52 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 Thu Mar 19 09:37:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 19 09:37:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk28.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9837 Leave Link 401 at Thu Mar 19 09:37:56 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. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 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= -117.803360845025 DIIS: error= 1.35D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803360845025 IErMin= 1 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 8.65D-14 BMatP= 8.65D-14 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= 0.155 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=6.74D-08 OVMax= 1.27D-07 SCF Done: E(UB+HF-LYP) = -117.803360845 A.U. after 1 cycles Convg = 0.3972D-08 -V/T = 2.0085 S**2 = 0.9837 KE= 1.168074161238D+02 PE=-4.102723581534D+02 EE= 1.065914144905D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9837, after 0.0522 Leave Link 502 at Thu Mar 19 09:37:59 2009, MaxMem= 157286400 cpu: 2.3 (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 Thu Mar 19 09:38:01 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 Thu Mar 19 09:38:02 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 Thu Mar 19 09:38:03 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 Thu Mar 19 09:39:00 2009, MaxMem= 157286400 cpu: 56.2 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.72D-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 32.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Mar 19 09:39:51 2009, MaxMem= 157286400 cpu: 49.5 (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. ********************************************************************** Alpha occ. eigenvalues -- -10.19970 -10.19097 -10.17718 -0.77959 -0.65014 Alpha occ. eigenvalues -- -0.56727 -0.45024 -0.43252 -0.40415 -0.36140 Alpha occ. eigenvalues -- -0.35781 -0.20305 Alpha virt. eigenvalues -- -0.04784 0.07282 0.09869 0.10953 0.12523 Alpha virt. eigenvalues -- 0.13974 0.16518 0.22725 0.28457 0.41229 Alpha virt. eigenvalues -- 0.42698 0.48446 0.48500 0.50951 0.53563 Alpha virt. eigenvalues -- 0.54494 0.57348 0.63504 0.64526 0.65857 Alpha virt. eigenvalues -- 0.66493 0.67908 0.69192 0.85614 0.88357 Alpha virt. eigenvalues -- 0.91095 0.96281 0.98172 1.01511 1.25526 Alpha virt. eigenvalues -- 1.30590 1.34141 1.38909 1.42821 1.46322 Alpha virt. eigenvalues -- 1.47589 1.49798 1.56565 1.57419 1.65570 Alpha virt. eigenvalues -- 1.66807 1.69652 1.72056 1.77119 1.78929 Alpha virt. eigenvalues -- 1.84446 1.88188 1.94666 2.05353 2.07186 Alpha virt. eigenvalues -- 2.15333 2.18135 2.21804 2.23689 2.39225 Alpha virt. eigenvalues -- 2.43129 2.52158 2.56581 2.61644 2.81643 Beta occ. eigenvalues -- -10.19969 -10.19087 -10.17725 -0.77956 -0.65017 Beta occ. eigenvalues -- -0.56728 -0.45022 -0.43249 -0.40419 -0.36148 Beta occ. eigenvalues -- -0.35777 -0.20280 Beta virt. eigenvalues -- -0.04803 0.07290 0.09852 0.10965 0.12518 Beta virt. eigenvalues -- 0.13974 0.16523 0.22724 0.28466 0.41228 Beta virt. eigenvalues -- 0.42705 0.48350 0.48562 0.50993 0.53697 Beta virt. eigenvalues -- 0.54328 0.57371 0.63495 0.64537 0.65858 Beta virt. eigenvalues -- 0.66491 0.67908 0.69197 0.85594 0.88273 Beta virt. eigenvalues -- 0.91138 0.96265 0.98218 1.01512 1.25571 Beta virt. eigenvalues -- 1.30617 1.34181 1.38769 1.42666 1.46321 Beta virt. eigenvalues -- 1.47725 1.49900 1.56423 1.57501 1.65717 Beta virt. eigenvalues -- 1.66701 1.69634 1.72012 1.77078 1.79045 Beta virt. eigenvalues -- 1.84498 1.88152 1.94543 2.05288 2.07310 Beta virt. eigenvalues -- 2.15311 2.18135 2.21854 2.23658 2.39254 Beta virt. eigenvalues -- 2.43115 2.52162 2.56522 2.61690 2.81641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503109 0.445882 0.445624 0.366160 0.365742 -0.034523 2 C 0.445882 4.976421 -0.053915 -0.026358 -0.041526 0.394355 3 C 0.445624 -0.053915 4.976894 -0.041366 -0.026743 -0.007260 4 H 0.366160 -0.026358 -0.041366 0.701191 -0.038984 0.007450 5 H 0.365742 -0.041526 -0.026743 -0.038984 0.701654 0.001773 6 H -0.034523 0.394355 -0.007260 0.007450 0.001773 0.652895 7 H -0.013288 0.375178 0.005376 -0.007563 0.000546 -0.044530 8 H -0.034683 -0.007270 0.394762 0.002207 0.007322 0.002677 9 H -0.013250 0.005395 0.375048 0.000345 -0.007282 0.000447 7 8 9 1 C -0.013288 -0.034683 -0.013250 2 C 0.375178 -0.007270 0.005395 3 C 0.005376 0.394762 0.375048 4 H -0.007563 0.002207 0.000345 5 H 0.000546 0.007322 -0.007282 6 H -0.044530 0.002677 0.000447 7 H 0.664286 0.000451 -0.000411 8 H 0.000451 0.652605 -0.044584 9 H -0.000411 -0.044584 0.664531 Mulliken atomic charges: 1 1 C -0.030773 2 C -0.068163 3 C -0.068421 4 H 0.036917 5 H 0.037497 6 H 0.026715 7 H 0.019955 8 H 0.026512 9 H 0.019760 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043641 2 C -0.021493 3 C -0.022148 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000357 -0.040914 0.041099 -0.001634 0.001299 0.000796 2 C -0.040914 1.109157 -0.000220 -0.011206 -0.036025 0.008920 3 C 0.041099 -0.000220 -1.108511 0.035461 0.011750 -0.001969 4 H -0.001634 -0.011206 0.035461 -0.049835 0.000484 -0.000996 5 H 0.001299 -0.036025 0.011750 0.000484 0.048433 0.000416 6 H 0.000796 0.008920 -0.001969 -0.000996 0.000416 -0.051437 7 H -0.001629 0.009535 -0.000197 -0.000766 0.000332 0.002817 8 H -0.000795 0.002063 -0.009107 -0.000429 0.001033 -0.000039 9 H 0.001620 0.000234 -0.009872 -0.000512 0.001013 -0.000036 7 8 9 1 C -0.001629 -0.000795 0.001620 2 C 0.009535 0.002063 0.000234 3 C -0.000197 -0.009107 -0.009872 4 H -0.000766 -0.000429 -0.000512 5 H 0.000332 0.001033 0.001013 6 H 0.002817 -0.000039 -0.000036 7 H -0.050291 0.000028 -0.000001 8 H 0.000028 0.051796 -0.002742 9 H -0.000001 -0.002742 0.050711 Mulliken atomic spin densities: 1 1 C 0.000200 2 C 1.041544 3 C -1.041566 4 H -0.029433 5 H 0.028733 6 H -0.041528 7 H -0.040172 8 H 0.041808 9 H 0.040415 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.065972 2 C -0.025635 3 C -0.026557 4 H -0.030182 5 H -0.030799 6 H 0.017078 7 H 0.006391 8 H 0.017799 9 H 0.005933 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004991 2 C -0.002166 3 C -0.002825 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 221.4373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2059 Y= -0.3420 Z= 0.0195 Tot= 0.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1582 YY= -19.8615 ZZ= -21.4682 XY= 0.2808 XZ= -0.1710 YZ= 0.1759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3378 YY= 0.6344 ZZ= -0.9722 XY= 0.2808 XZ= -0.1710 YZ= 0.1759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.1776 YYY= -26.0065 ZZZ= -0.3590 XYY= -3.7729 XXY= -8.5759 XXZ= 0.7416 XZZ= -6.2080 YZZ= -10.3549 YYZ= -0.8420 XYZ= 0.4708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.3526 YYYY= -117.2143 ZZZZ= -31.8107 XXXY= 17.9315 XXXZ= -0.0022 YYYX= 21.4136 YYYZ= -2.3377 ZZZX= 0.5538 ZZZY= -0.7721 XXYY= -44.2472 XXZZ= -34.6144 YYZZ= -26.8911 XXYZ= 2.2880 YYXZ= -0.2513 ZZXY= 7.7835 N-N= 6.907016669404D+01 E-N=-4.102723591661D+02 KE= 1.168074161238D+02 Exact polarizability: 38.800 -2.953 35.729 -1.147 0.908 22.873 Approx polarizability: 47.108 -1.368 45.641 -1.644 1.236 31.541 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00013 0.07391 0.02637 0.02465 2 C(13) 0.11798 66.31669 23.66344 22.12087 3 C(13) -0.11582 -65.10022 -23.22938 -21.71510 4 H(1) -0.01368 -30.57186 -10.90880 -10.19767 5 H(1) 0.01326 29.63525 10.57459 9.88525 6 H(1) -0.01283 -28.68437 -10.23529 -9.56807 7 H(1) -0.01281 -28.62645 -10.21463 -9.54876 8 H(1) 0.01294 28.92330 10.32055 9.64777 9 H(1) 0.01287 28.76979 10.26578 9.59657 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.023546 -0.022949 -0.000597 2 Atom -0.550115 -0.371708 0.921823 3 Atom 0.448876 0.510133 -0.959008 4 Atom 0.018670 -0.018919 0.000249 5 Atom 0.020664 -0.020573 -0.000091 6 Atom -0.046532 0.036501 0.010030 7 Atom -0.038420 0.036888 0.001532 8 Atom 0.031176 -0.023177 -0.007999 9 Atom -0.066852 0.068851 -0.001999 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.012174 -0.004807 -0.007241 2 Atom 0.023509 -0.041454 -0.481902 3 Atom -0.067586 -0.376670 -0.211037 4 Atom 0.011920 0.007279 -0.004916 5 Atom 0.008236 -0.007323 0.004029 6 Atom 0.062668 0.019372 0.014461 7 Atom -0.055831 -0.019050 0.007372 8 Atom -0.071442 0.002214 0.020886 9 Atom 0.002502 0.014400 -0.011456 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0273 -3.661 -1.306 -1.221 -0.2073 0.9529 0.2212 1 C(13) Bbb -0.0007 -0.097 -0.035 -0.032 0.2692 -0.1619 0.9494 Bcc 0.0280 3.758 1.341 1.254 0.9405 0.2564 -0.2230 Baa -0.5551 -74.488 -26.579 -24.846 0.9304 -0.3553 -0.0898 2 C(13) Bbb -0.5279 -70.834 -25.275 -23.628 0.3654 0.8802 0.3030 Bcc 1.0830 145.322 51.854 48.474 -0.0286 -0.3148 0.9487 Baa -1.0841 -145.479 -51.911 -48.527 0.2421 0.1374 0.9605 3 C(13) Bbb 0.5279 70.840 25.278 23.630 0.6299 0.7307 -0.2633 Bcc 0.5562 74.639 26.633 24.897 0.7380 -0.6687 -0.0903 Baa -0.0243 -12.960 -4.625 -4.323 -0.2998 0.9144 0.2721 4 H(1) Bbb 0.0007 0.397 0.142 0.132 -0.1591 -0.3291 0.9308 Bcc 0.0235 12.564 4.483 4.191 0.9406 0.2358 0.2441 Baa -0.0234 -12.500 -4.460 -4.170 -0.2156 0.9486 -0.2314 5 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 0.2152 0.2774 0.9363 Bcc 0.0240 12.810 4.571 4.273 0.9525 0.1521 -0.2640 Baa -0.0814 -43.416 -15.492 -14.482 0.8829 -0.4553 -0.1151 6 H(1) Bbb 0.0040 2.143 0.765 0.715 -0.0469 -0.3293 0.9430 Bcc 0.0774 41.273 14.727 13.767 0.4672 0.8272 0.3121 Baa -0.0706 -37.691 -13.449 -12.572 0.8771 0.4426 0.1863 7 H(1) Bbb 0.0005 0.276 0.099 0.092 -0.0594 -0.2850 0.9567 Bcc 0.0701 37.415 13.351 12.480 -0.4766 0.8502 0.2237 Baa -0.0774 -41.291 -14.734 -13.773 0.5346 0.8044 -0.2592 8 H(1) Bbb -0.0042 -2.241 -0.800 -0.747 0.2408 0.1490 0.9591 Bcc 0.0816 43.532 15.533 14.521 0.8101 -0.5751 -0.1141 Baa -0.0701 -37.389 -13.341 -12.472 0.9765 -0.0351 -0.2125 9 H(1) Bbb -0.0006 -0.311 -0.111 -0.104 0.2153 0.1514 0.9647 Bcc 0.0707 37.700 13.452 12.575 0.0017 0.9878 -0.1554 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 19 09:39:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Mar 19 09:39:54 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 Thu Mar 19 09:39:55 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 Thu Mar 19 09:40:46 2009, MaxMem= 157286400 cpu: 49.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.09934505D-02-1.34558210D-01 7.68198702D-03 Polarizability= 3.88001885D+01-2.95271259D+00 3.57292007D+01 -1.14707472D+00 9.08428747D-01 2.28727530D+01 Full mass-weighted force constant matrix: Low frequencies --- -18.8540 -17.2213 -0.0011 -0.0010 -0.0006 10.2545 Low frequencies --- 35.1383 197.9869 373.3957 Diagonal vibrational polarizability: 0.6571669 1.1445128 18.8035451 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 -- 34.1057 197.9645 373.3945 Red. masses -- 1.0211 1.1081 1.8214 Frc consts -- 0.0007 0.0256 0.1496 IR Inten -- 0.1173 9.2453 1.0512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.05 0.09 0.14 0.00 2 6 -0.01 0.01 0.02 0.00 0.01 -0.05 0.09 -0.12 -0.02 3 6 0.01 0.00 -0.01 -0.01 0.00 -0.06 -0.15 0.03 0.02 4 1 0.02 0.00 -0.02 -0.10 -0.17 0.22 0.05 0.13 0.02 5 1 -0.03 0.00 -0.01 0.10 0.17 0.22 0.10 0.11 -0.01 6 1 -0.05 -0.14 0.49 -0.01 -0.20 0.51 0.35 -0.36 0.20 7 1 0.03 0.15 -0.39 0.00 0.11 -0.40 -0.19 -0.33 0.10 8 1 -0.11 -0.10 -0.57 0.14 0.07 0.45 -0.48 0.15 -0.19 9 1 0.12 0.09 0.44 -0.07 -0.03 -0.33 -0.20 -0.31 -0.10 4 5 6 A A A Frequencies -- 415.3567 421.6460 757.8478 Red. masses -- 1.3053 1.1826 1.5233 Frc consts -- 0.1327 0.1239 0.5155 IR Inten -- 19.4532 51.1323 1.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.01 0.02 0.03 -0.01 0.00 0.18 2 6 -0.02 0.04 -0.06 0.01 -0.05 0.10 0.01 0.05 -0.07 3 6 0.07 0.01 0.12 -0.01 0.01 0.00 -0.04 -0.03 -0.07 4 1 -0.06 0.08 -0.04 0.08 0.10 -0.05 0.34 0.38 -0.25 5 1 0.01 -0.11 -0.02 -0.11 -0.04 -0.06 -0.19 -0.47 -0.25 6 1 -0.08 -0.02 0.19 0.10 0.11 -0.47 0.26 -0.15 0.06 7 1 0.02 0.02 0.11 0.00 0.19 -0.75 -0.23 -0.12 0.00 8 1 -0.02 -0.14 -0.51 -0.06 0.01 -0.08 0.24 -0.15 0.07 9 1 -0.14 -0.05 -0.77 -0.08 -0.06 -0.28 0.00 0.25 0.01 7 8 9 A A A Frequencies -- 900.8715 928.9206 1080.2017 Red. masses -- 2.4167 1.2926 1.4062 Frc consts -- 1.1556 0.6571 0.9667 IR Inten -- 0.5713 0.1368 2.1621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.00 0.02 -0.02 0.10 0.07 0.12 0.00 2 6 0.22 -0.08 -0.02 -0.01 -0.06 -0.06 -0.05 -0.07 0.02 3 6 -0.18 0.15 0.02 0.05 0.04 -0.05 -0.04 -0.08 -0.02 4 1 -0.13 -0.05 -0.01 -0.10 0.32 -0.09 -0.42 0.37 0.03 5 1 0.04 -0.14 0.01 -0.32 -0.07 -0.09 0.52 -0.22 -0.03 6 1 -0.08 0.09 0.04 -0.41 0.14 0.08 -0.35 0.11 0.03 7 1 0.60 0.12 0.07 0.39 0.15 0.08 0.15 0.07 0.00 8 1 0.14 -0.04 -0.04 -0.32 0.30 0.07 0.26 -0.26 -0.03 9 1 -0.17 0.62 -0.06 0.04 -0.41 0.07 0.00 0.16 0.00 10 11 12 A A A Frequencies -- 1126.9284 1166.5336 1330.2926 Red. masses -- 1.9298 1.3257 1.6630 Frc consts -- 1.4440 1.0629 1.7339 IR Inten -- 0.0849 1.0848 1.2048 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.10 0.01 0.06 0.10 0.00 0.20 -0.12 -0.02 2 6 -0.15 -0.03 0.00 -0.03 -0.06 -0.05 -0.02 0.05 0.01 3 6 -0.04 0.15 0.00 -0.04 -0.05 0.05 -0.05 0.00 0.01 4 1 0.52 -0.27 -0.01 0.53 -0.23 0.03 -0.53 0.30 0.01 5 1 0.48 -0.34 -0.01 -0.46 0.36 -0.03 -0.49 0.32 0.01 6 1 -0.28 0.04 -0.01 -0.32 0.08 0.03 -0.03 0.04 0.00 7 1 -0.17 -0.02 -0.03 0.19 0.06 0.04 -0.31 -0.11 -0.04 8 1 -0.17 0.24 0.00 0.22 -0.23 -0.03 -0.04 0.01 0.00 9 1 -0.06 0.16 -0.03 -0.04 0.20 -0.03 -0.05 0.33 -0.03 13 14 15 A A A Frequencies -- 1387.6569 1426.5896 1446.2279 Red. masses -- 1.0586 1.2617 1.1772 Frc consts -- 1.2011 1.5129 1.4507 IR Inten -- 6.7388 0.1159 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 -0.06 0.03 0.01 -0.01 -0.02 0.00 2 6 0.01 0.01 0.00 0.10 -0.01 0.00 0.08 0.00 0.00 3 6 0.00 0.01 0.00 0.05 -0.08 0.00 -0.04 0.08 0.00 4 1 -0.29 -0.47 0.45 0.07 -0.03 -0.01 0.02 0.00 -0.03 5 1 -0.28 -0.46 -0.45 0.06 -0.04 0.00 -0.01 0.01 0.03 6 1 0.00 0.01 0.01 -0.43 0.28 0.08 -0.38 0.27 0.07 7 1 -0.03 -0.01 -0.01 -0.38 -0.26 -0.11 -0.42 -0.27 -0.11 8 1 0.00 0.01 -0.01 -0.44 0.25 0.08 0.42 -0.22 -0.07 9 1 0.01 -0.03 0.01 0.06 0.45 -0.09 -0.05 -0.51 0.09 16 17 18 A A A Frequencies -- 2906.7962 2914.4334 3139.0431 Red. masses -- 1.0866 1.0657 1.0506 Frc consts -- 5.4095 5.3332 6.0995 IR Inten -- 23.6585 24.0328 18.5204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.08 -0.03 -0.05 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 4 1 -0.11 -0.19 -0.23 0.30 0.49 0.75 0.00 0.00 0.00 5 1 0.31 0.51 -0.73 0.10 0.16 -0.28 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.29 0.48 0.18 7 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.28 -0.47 -0.14 8 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.21 -0.34 0.11 9 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.38 -0.02 -0.09 19 20 21 A A A Frequencies -- 3141.9055 3252.5339 3253.2465 Red. masses -- 1.0515 1.1194 1.1189 Frc consts -- 6.1157 6.9773 6.9771 IR Inten -- 4.4259 8.4899 13.6797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.00 0.00 -0.07 -0.02 0.00 0.07 0.02 3 6 0.02 -0.05 0.00 0.06 0.03 -0.02 0.06 0.03 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 6 1 0.20 0.33 0.13 0.25 0.40 0.15 -0.25 -0.38 -0.15 7 1 0.20 -0.33 -0.10 -0.27 0.43 0.12 0.25 -0.41 -0.12 8 1 0.30 0.48 -0.15 -0.23 -0.39 0.12 -0.24 -0.42 0.13 9 1 -0.55 0.03 0.13 -0.49 0.04 0.11 -0.50 0.04 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 47.63150 191.22294 225.66186 X 0.85299 0.52193 0.00091 Y -0.52188 0.85292 -0.01331 Z -0.00772 0.01088 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.81841 0.45295 0.38382 Rotational constants (GHZ): 37.88966 9.43789 7.99755 Zero-point vibrational energy 189024.9 (Joules/Mol) 45.17804 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.07 284.83 537.23 597.60 606.65 (Kelvin) 1090.37 1296.15 1336.51 1554.17 1621.40 1678.38 1913.99 1996.53 2052.54 2080.80 4182.23 4193.21 4516.38 4520.50 4679.67 4680.69 Zero-point correction= 0.071996 (Hartree/Particle) Thermal correction to Energy= 0.077473 Thermal correction to Enthalpy= 0.078418 Thermal correction to Gibbs Free Energy= 0.044816 Sum of electronic and zero-point Energies= -117.731365 Sum of electronic and thermal Energies= -117.725887 Sum of electronic and thermal Enthalpies= -117.724943 Sum of electronic and thermal Free Energies= -117.758545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.615 17.072 70.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.246 Vibrational 46.838 11.111 11.340 Vibration 1 0.594 1.983 5.575 Vibration 2 0.637 1.843 2.152 Vibration 3 0.745 1.527 1.066 Vibration 4 0.779 1.437 0.908 Vibration 5 0.784 1.423 0.886 Q Log10(Q) Ln(Q) Total Bot 0.243388D-20 -20.613700 -47.464799 Total V=0 0.317682D+13 12.501992 28.786901 Vib (Bot) 0.139943D-31 -31.854050 -73.346661 Vib (Bot) 1 0.606910D+01 0.783124 1.803210 Vib (Bot) 2 0.100801D+01 0.003464 0.007976 Vib (Bot) 3 0.486445D+00 -0.312966 -0.720631 Vib (Bot) 4 0.424239D+00 -0.372389 -0.857458 Vib (Bot) 5 0.415914D+00 -0.380997 -0.877278 Vib (V=0) 0.182660D+02 1.261643 2.905040 Vib (V=0) 1 0.658966D+01 0.818863 1.885502 Vib (V=0) 2 0.162520D+01 0.210907 0.485632 Vib (V=0) 3 0.119759D+01 0.078307 0.180310 Vib (V=0) 4 0.115573D+01 0.062856 0.144730 Vib (V=0) 5 0.115037D+01 0.060838 0.140086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.162290D+05 4.210293 9.694557 stabilite de la fonction donde et reopt IR Spectrum 33 33 22 111 1 1 11 22 11 99 443 3 1 10 99 7 44 3 1 55 43 10 428 3 6 28 20 5 21 7 9 3 33 29 47 678 0 7 70 91 8 25 3 8 4 XX XX XX XX X X XX XX X XX X X X XX XX XX X XX X XX X XX X XX X X X XX XX X X X XX XX X XX XX X XX XX XX XX XX X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055886 -0.000041895 -0.000156453 2 6 -0.000342834 0.000109329 -0.000147644 3 6 0.000143377 0.000020577 0.000477917 4 1 0.000117919 -0.000097699 -0.000005248 5 1 -0.000166660 0.000040070 0.000014365 6 1 0.000302263 -0.000198903 0.000136724 7 1 0.000126479 0.000173406 0.000009279 8 1 -0.000112173 -0.000019644 -0.000311124 9 1 -0.000012486 0.000014758 -0.000017815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477917 RMS 0.000170980 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.483426D+00 2 -0.453262D-02 0.477430D+00 3 0.608819D-03 0.315103D-02 0.432943D+00 4 -0.236456D+00 0.433114D-02 -0.493856D-02 0.543755D+00 5 -0.252901D-02 -0.742951D-01 -0.107987D-01 -0.520059D-02 0.573578D+00 6 -0.101656D-02 -0.146305D-01 -0.429030D-01 0.122778D-01 0.175994D+00 7 -0.109093D+00 0.622261D-01 0.610370D-02 -0.234159D-01 0.334315D-01 8 0.694342D-01 -0.202120D+00 0.732294D-02 0.443265D-02 -0.388828D-02 9 0.119623D-01 0.492521D-02 -0.418179D-01 0.417772D-03 -0.385045D-02 10 -0.618669D-01 -0.330283D-01 -0.599062D-01 -0.160016D-01 -0.194268D-01 11 -0.400068D-01 -0.993656D-01 -0.102971D+00 -0.227262D-02 -0.451778D-03 12 -0.633816D-01 -0.948455D-01 -0.179655D+00 0.588834D-03 0.648564D-03 13 -0.619035D-01 -0.408897D-01 0.643520D-01 -0.193391D-01 -0.142675D-01 14 -0.339447D-01 -0.995365D-01 0.100345D+00 -0.434868D-02 0.417861D-03 15 0.554225D-01 0.990948D-01 -0.177469D+00 0.471855D-02 -0.193657D-02 16 -0.769175D-02 -0.202630D-01 -0.971971D-02 -0.124847D+00 -0.116234D+00 17 0.417701D-02 0.245106D-02 -0.110770D-02 -0.118344D+00 -0.238992D+00 18 0.180076D-02 0.261562D-02 0.536485D-02 -0.476581D-01 -0.906648D-01 19 -0.692552D-02 0.252430D-01 0.526744D-02 -0.126274D+00 0.120577D+00 20 -0.517088D-02 0.387931D-02 0.139965D-02 0.123574D+00 -0.252919D+00 21 -0.231494D-02 0.368205D-03 -0.899298D-03 0.336892D-01 -0.706285D-01 22 0.704423D-02 0.119297D-01 -0.289624D-02 0.213555D-02 0.819109D-03 23 -0.129345D-01 -0.119695D-01 0.756953D-02 -0.237486D-02 0.169594D-02 24 -0.165653D-02 -0.251681D-02 0.547535D-02 0.589287D-03 0.911918D-03 25 -0.653346D-02 -0.501640D-02 0.112872D-02 0.442778D-03 0.283019D-02 26 0.255073D-01 0.352718D-02 -0.491092D-02 0.202859D-03 -0.514544D-02 27 -0.142477D-02 0.183796D-02 -0.103941D-02 0.315223D-03 0.324839D-03 6 7 8 9 10 6 0.105790D+00 7 0.384004D-02 0.578243D+00 8 0.152851D-02 0.156390D-01 0.552297D+00 9 0.193949D-02 -0.138545D+00 -0.759464D-01 0.915591D-01 10 -0.215913D-01 0.395522D-02 0.730625D-02 0.861786D-02 0.739506D-01 11 -0.151081D-02 -0.272088D-02 -0.226781D-01 -0.167286D-01 0.413486D-01 12 0.117263D-02 0.382532D-02 -0.328145D-02 0.338175D-02 0.658056D-01 13 0.188878D-01 0.514435D-02 0.869661D-02 -0.820471D-02 0.403913D-02 14 -0.133117D-03 -0.830985D-02 -0.219689D-01 0.194975D-01 0.315220D-02 15 0.331806D-02 -0.327418D-03 -0.744571D-03 0.136741D-02 0.719677D-02 16 -0.459767D-01 0.238095D-02 -0.220027D-02 0.195715D-03 -0.486275D-02 17 -0.873563D-01 0.953703D-03 0.145397D-02 0.481118D-03 0.375181D-03 18 -0.411359D-01 -0.465632D-03 -0.979409D-03 -0.385423D-03 -0.336896D-03 19 0.332971D-01 -0.522630D-02 -0.270223D-02 0.106119D-02 0.124574D-02 20 -0.725364D-01 -0.741202D-04 0.498407D-03 -0.935730D-05 0.365642D-03 21 -0.284236D-01 -0.195772D-03 -0.296551D-03 0.663646D-03 0.569922D-03 22 -0.235800D-03 -0.123872D+00 -0.120854D+00 0.497629D-01 -0.313852D-03 23 -0.352376D-03 -0.118623D+00 -0.249748D+00 0.690602D-01 0.277766D-03 24 -0.394128D-03 0.513466D-01 0.708953D-01 -0.310779D-01 0.120914D-03 25 0.517595D-03 -0.328116D+00 0.202477D-01 0.747320D-01 -0.145589D-03 26 -0.100261D-02 0.174778D-01 -0.538457D-01 0.257081D-02 -0.370500D-03 27 0.636337D-03 0.744182D-01 0.150163D-02 -0.256302D-01 -0.476664D-03 11 12 13 14 15 11 0.116080D+00 12 0.108269D+00 0.201898D+00 13 0.304946D-02 -0.729600D-02 0.738409D-01 14 0.721975D-02 -0.116611D-01 0.417938D-01 0.116685D+00 15 0.119426D-01 -0.258844D-01 -0.665235D-01 -0.107669D+00 0.199638D+00 16 -0.712138D-03 0.550872D-03 -0.173497D-02 -0.542656D-03 -0.666654D-04 17 0.469288D-03 0.113208D-02 0.220887D-03 -0.745879D-04 -0.587669D-04 18 -0.387293D-03 -0.412805D-03 -0.134798D-03 -0.138244D-03 -0.149381D-02 19 -0.120124D-03 -0.419577D-03 -0.657905D-04 -0.327986D-03 0.530803D-03 20 0.469163D-03 0.276264D-04 0.453804D-03 -0.147664D-03 -0.167206D-04 21 0.100016D-02 0.720325D-03 -0.618259D-03 0.303259D-03 0.367623D-03 22 0.103065D-02 0.715324D-04 -0.515241D-03 0.252461D-02 -0.738499D-03 23 -0.174397D-02 0.190096D-03 0.139516D-02 -0.375779D-02 -0.985597D-03 24 0.240750D-05 -0.158935D-02 0.151313D-03 0.452028D-03 -0.591196D-03 25 0.403873D-03 0.255085D-03 0.534257D-03 0.323482D-05 -0.212528D-03 26 0.000000D+00 -0.479105D-03 -0.452563D-03 0.116277D-02 0.374305D-03 27 0.383995D-03 0.368079D-03 -0.613808D-03 -0.996140D-03 0.746793D-03 16 17 18 19 20 16 0.127871D+00 17 0.125959D+00 0.245693D+00 18 0.507545D-01 0.923320D-01 0.376205D-01 19 0.867164D-02 -0.128535D-01 -0.384704D-02 0.129064D+00 20 0.126961D-01 -0.112935D-01 -0.334560D-02 -0.131650D+00 0.258929D+00 21 0.459643D-02 -0.557824D-02 0.698597D-03 -0.355834D-01 0.747207D-01 22 -0.479849D-04 -0.482276D-03 -0.209138D-03 0.735886D-04 -0.918061D-04 23 0.105346D-02 0.152403D-03 0.380426D-03 0.148265D-03 0.342162D-03 24 -0.405043D-03 0.423858D-05 -0.191092D-04 -0.110107D-03 -0.142331D-03 25 0.260998D-03 -0.608985D-05 0.963646D-04 -0.564209D-03 -0.102456D-03 26 0.243185D-03 0.140431D-03 0.187347D-03 0.168594D-02 0.242444D-03 27 0.705962D-04 0.151644D-03 -0.236862D-03 -0.196420D-03 -0.975853D-04 21 22 23 24 25 21 0.260296D-01 22 -0.981574D-04 0.122905D+00 23 -0.950128D-04 0.126412D+00 0.260634D+00 24 -0.261172D-03 -0.515002D-01 -0.743645D-01 0.274421D-01 25 -0.450259D-04 -0.740990D-02 0.464630D-02 0.146372D-02 0.341532D+00 26 0.205946D-03 -0.212877D-01 0.439474D-02 0.475779D-02 -0.230064D-01 27 0.110436D-02 0.584359D-02 -0.140278D-02 0.101540D-02 -0.779360D-01 26 27 26 0.495227D-01 27 -0.170356D-02 0.230355D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.315760D+00 2 0.111038D-01 0.315516D+00 3 0.745861D-02 0.137288D-01 0.301910D+00 4 0.138266D-01 0.771957D-02 0.579402D-02 0.300705D+00 5 0.154067D-02 0.530569D-04 -0.358168D-04 0.266892D-04 0.360123D+00 6 0.134582D-02 0.163614D-04 0.615450D-03 0.301749D-03 -0.139963D-03 7 0.857514D-04 0.144015D-02 0.724015D-05 -0.292597D-04 0.459974D-03 8 0.423317D-04 0.135098D-02 0.322110D-03 0.614885D-03 -0.114258D-03 9 0.190459D-01 0.189481D-01 -0.431395D-02 -0.427561D-02 -0.386743D-02 10 0.784553D-02 -0.164433D-01 0.341270D-02 -0.160187D-02 0.331567D-02 11 0.701932D-02 -0.155840D-01 -0.228876D-02 0.196756D-02 0.119638D-02 12 -0.154931D-01 0.708009D-02 0.186946D-02 -0.225370D-02 0.530133D-04 13 -0.165968D-01 0.793967D-02 -0.159092D-02 0.328014D-02 0.907972D-03 14 -0.486792D-02 -0.497929D-02 0.394964D-02 0.394702D-02 -0.128881D-02 15 0.923206D-02 -0.462496D-02 0.270259D-02 0.926774D-03 0.397339D-02 16 0.816467D-02 0.448788D-02 -0.172221D-02 0.106025D-03 -0.104424D-01 17 -0.173695D-01 0.177621D-03 -0.968586D-03 -0.995281D-03 0.650465D-02 18 -0.471515D-02 0.927992D-02 0.102285D-02 0.266043D-02 0.879580D-03 19 0.450753D-02 0.806585D-02 0.237584D-04 -0.170208D-02 -0.140921D-03 20 0.234553D-03 -0.173641D-01 -0.102278D-02 -0.952820D-03 -0.738651D-03 21 -0.483485D-03 0.293530D-03 -0.255481D-02 0.290176D-02 -0.665458D-03 22 -0.107488D-02 0.814386D-03 -0.246025D-02 0.331864D-02 0.125722D-03 23 -0.320816D-03 0.104685D-01 -0.444887D-03 -0.474656D-02 -0.751769D-03 24 -0.912211D-03 0.109893D-01 -0.350331D-03 -0.432969D-02 0.394107D-04 25 0.157106D-02 -0.118070D-01 0.479306D-02 0.766808D-04 0.492841D-04 26 0.979667D-03 -0.112861D-01 0.488761D-02 0.493557D-03 0.840464D-03 27 0.452102D-03 -0.102061D-03 0.285416D-02 -0.254188D-02 0.830328D-03 28 0.102071D-02 -0.104773D-02 0.331485D-02 -0.245942D-02 0.806156D-03 29 -0.117601D-01 0.165005D-02 -0.315482D-04 0.481647D-02 -0.735543D-03 30 -0.111915D-01 0.704379D-03 0.429148D-03 0.489892D-02 -0.759716D-03 31 0.104087D-01 -0.188092D-03 -0.480695D-02 -0.376445D-03 0.285092D-03 32 0.109773D-01 -0.113376D-02 -0.434626D-02 -0.293993D-03 0.260920D-03 6 7 8 9 10 6 0.360987D+00 7 -0.119465D-03 0.360205D+00 8 0.173436D-03 -0.954005D-04 0.361130D+00 9 0.470673D-02 -0.379962D-02 0.471581D-02 0.116233D+00 10 -0.199723D-02 0.858971D-03 -0.159027D-02 -0.401919D-01 0.554244D-01 11 -0.111039D-02 0.946239D-04 -0.979737D-03 -0.355129D-01 0.245708D-02 12 -0.971442D-03 0.131632D-02 -0.110610D-02 -0.359912D-01 -0.227230D-01 13 -0.158207D-02 0.314152D-02 -0.199410D-02 -0.398291D-01 0.201595D-01 14 0.414298D-03 -0.130033D-02 0.411875D-03 0.236316D-01 -0.117114D-01 15 -0.104595D-01 0.957624D-03 -0.690692D-03 -0.115116D-01 0.905639D-02 16 0.392952D-02 -0.181346D-03 0.992792D-03 0.136867D-01 -0.805969D-02 17 0.656516D-02 -0.775425D-03 -0.305676D-03 -0.226243D-02 -0.959958D-03 18 -0.696710D-03 0.401220D-02 -0.105256D-01 -0.113600D-01 0.256186D-02 19 0.994408D-03 -0.104970D-01 0.395988D-02 0.136088D-01 -0.370027D-02 20 -0.300023D-03 0.649600D-02 0.657821D-02 -0.230927D-02 0.117695D-02 21 -0.381356D-03 0.736591D-03 -0.318442D-03 0.710332D-03 0.398364D-02 22 0.416600D-03 0.705310D-03 -0.379179D-03 -0.499580D-03 0.438752D-02 23 0.211318D-03 0.343913D-03 0.441277D-03 0.680269D-02 -0.107399D-01 24 0.100927D-02 0.312632D-03 0.380541D-03 0.559277D-02 -0.103360D-01 25 -0.896001D-03 -0.695652D-03 -0.392684D-03 -0.419868D-02 0.527424D-02 26 -0.980451D-04 -0.726933D-03 -0.453421D-03 -0.540859D-02 0.567813D-02 27 -0.296866D-03 -0.447011D-03 -0.203129D-03 0.487081D-03 0.116343D-01 28 -0.354422D-03 -0.717697D-05 0.274158D-03 -0.835961D-03 0.124702D-01 29 -0.388884D-03 0.199740D-03 -0.740198D-03 -0.404090D-02 -0.134340D-01 30 -0.446440D-03 0.639574D-03 -0.262912D-03 -0.536394D-02 -0.125982D-01 31 0.434122D-03 -0.561227D-03 0.366837D-03 0.700567D-02 0.147985D-02 32 0.376566D-03 -0.121392D-03 0.844124D-03 0.568262D-02 0.231571D-02 11 12 13 14 15 11 0.516906D-01 12 0.180157D-01 0.522440D-01 13 -0.226979D-01 0.250477D-02 0.549581D-01 14 -0.106852D-01 -0.107532D-01 -0.116838D-01 0.209115D-01 15 0.398547D-02 -0.360837D-03 0.278119D-02 -0.288016D-02 0.745731D-01 16 -0.442753D-02 -0.138778D-02 -0.381218D-02 0.261576D-02 -0.411761D-01 17 0.431756D-03 0.175769D-02 0.109668D-02 0.261129D-03 -0.332338D-01 18 -0.261987D-03 0.433475D-02 0.868507D-02 -0.290315D-02 0.838978D-03 19 -0.144785D-02 -0.465264D-02 -0.782068D-02 0.263509D-02 -0.136979D-02 20 0.172049D-02 0.319336D-03 -0.843950D-03 0.264622D-03 0.529320D-03 21 -0.461678D-02 -0.115090D-01 0.115080D-01 -0.218698D-03 0.488853D-03 22 -0.472540D-02 -0.113012D-01 0.123886D-01 -0.243955D-03 0.714294D-03 23 -0.525015D-02 0.125815D-01 0.150785D-02 -0.659870D-02 -0.115230D-02 24 -0.535877D-02 0.127893D-01 0.238848D-02 -0.662396D-02 -0.926856D-03 25 0.980426D-02 -0.258601D-02 -0.134357D-01 0.652840D-02 0.215496D-02 26 0.969564D-02 -0.237819D-02 -0.125550D-01 0.650314D-02 0.238040D-02 27 -0.114616D-01 -0.466670D-02 0.405190D-02 -0.205267D-03 0.144421D-02 28 -0.111851D-01 -0.462872D-02 0.444387D-02 -0.266597D-03 0.142983D-02 29 -0.268218D-02 0.975037D-02 0.523311D-02 0.656906D-02 -0.167755D-02 30 -0.240566D-02 0.978835D-02 0.562508D-02 0.650773D-02 -0.169192D-02 31 0.124582D-01 -0.543264D-02 -0.106713D-01 -0.653934D-02 0.458440D-03 32 0.127347D-01 -0.539466D-02 -0.102794D-01 -0.660067D-02 0.444068D-03 16 17 18 19 20 16 0.749618D-01 17 -0.336484D-01 0.666073D-01 18 -0.136245D-02 0.517875D-03 0.743629D-01 19 0.282851D-02 -0.145388D-02 -0.411431D-01 0.748203D-01 20 -0.146665D-02 0.937231D-03 -0.331622D-01 -0.336350D-01 0.667061D-01 21 -0.619582D-03 0.126262D-04 0.125507D-02 -0.774678D-03 -0.482761D-03 22 -0.667188D-03 0.140448D-03 0.121197D-02 -0.790733D-03 -0.434370D-03 23 0.115276D-02 -0.141997D-03 0.615365D-03 0.191000D-03 -0.820452D-03 24 0.110516D-02 -0.141751D-04 0.572270D-03 0.174945D-03 -0.772062D-03 25 -0.217780D-02 -0.108868D-03 -0.161526D-02 0.647867D-03 0.974522D-03 26 -0.222540D-02 0.189540D-04 -0.165835D-02 0.631812D-03 0.102291D-02 27 -0.880514D-03 -0.563980D-03 0.550964D-03 -0.534056D-03 -0.825765D-04 28 -0.939558D-03 -0.508465D-03 0.632425D-03 -0.724998D-03 0.203409D-03 29 0.692643D-03 0.994373D-03 0.215643D-02 -0.205715D-02 -0.171894D-03 30 0.633598D-03 0.104989D-02 0.223789D-02 -0.224810D-02 0.114092D-03 31 0.288489D-03 -0.772144D-03 -0.111469D-02 0.124452D-02 -0.209688D-03 32 0.229445D-03 -0.716630D-03 -0.103322D-02 0.105358D-02 0.762981D-04 21 22 23 24 25 21 0.911014D-02 22 0.762917D-02 0.998865D-02 23 -0.255318D-02 -0.433519D-02 0.106015D-01 24 -0.403415D-02 -0.197571D-02 0.881945D-02 0.108779D-01 25 -0.311366D-02 -0.477280D-02 -0.537211D-02 -0.703125D-02 0.100267D-01 26 -0.459463D-02 -0.241332D-02 -0.715412D-02 -0.497281D-02 0.836755D-02 27 -0.285287D-02 -0.288747D-02 0.991929D-03 0.957331D-03 0.896225D-03 28 -0.291832D-02 -0.317448D-02 0.672902D-03 0.416734D-03 0.107651D-02 29 0.905534D-03 0.107837D-02 -0.288582D-03 -0.115747D-03 -0.844594D-03 30 0.840090D-03 0.791355D-03 -0.607609D-03 -0.656344D-03 -0.664312D-03 31 0.106737D-02 0.709604D-03 0.305002D-03 -0.527605D-04 -0.274284D-03 32 0.100192D-02 0.422590D-03 -0.140249D-04 -0.593357D-03 -0.940028D-04 26 27 28 29 30 26 0.105489D-01 27 0.861627D-03 0.902484D-02 28 0.820339D-03 0.765990D-02 0.996491D-02 29 -0.671758D-03 -0.318452D-02 -0.469738D-02 0.990977D-02 30 -0.713047D-03 -0.454947D-02 -0.239237D-02 0.839691D-02 0.105540D-01 31 -0.632047D-03 -0.266447D-02 -0.432686D-02 -0.547521D-02 -0.713761D-02 32 -0.673335D-03 -0.402941D-02 -0.202185D-02 -0.698807D-02 -0.498051D-02 31 32 31 0.104894D-01 32 0.882703D-02 0.108346D-01 Leave Link 716 at Thu Mar 19 09:40:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363479 RMS 0.000118127 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00000 0.00103 0.00526 0.00636 0.03851 Eigenvalues --- 0.04444 0.08050 0.09599 0.09821 0.10275 Eigenvalues --- 0.11131 0.11452 0.18091 0.29462 0.29903 Eigenvalues --- 0.31638 0.34542 0.36046 0.36112 0.36150 Eigenvalues --- 0.363421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=6.878D+01 exceeds max=2.000D-02 adjusted using Lamda=-1.752D-02. Angle between NR and scaled steps= 34.57 degrees. Angle between quadratic step and forces= 42.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339710 RMS(Int)= 0.00001375 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81656 0.00009 0.00000 0.00003 0.00003 2.81659 R2 2.81682 0.00001 0.00000 -0.00001 -0.00001 2.81680 R3 2.10753 0.00002 0.00000 0.00005 0.00005 2.10758 R4 2.10849 0.00004 0.00000 0.00010 0.00010 2.10859 R5 2.06497 0.00004 0.00000 0.00015 0.00015 2.06512 R6 2.06369 -0.00008 0.00000 -0.00009 -0.00009 2.06360 R7 2.06489 0.00001 0.00000 0.00004 0.00004 2.06492 R8 2.06355 0.00001 0.00000 0.00005 0.00005 2.06360 A1 2.03145 0.00005 0.00000 0.00004 0.00004 2.03149 A2 1.90370 -0.00009 0.00000 -0.00076 -0.00076 1.90294 A3 1.91019 0.00008 0.00000 0.00070 0.00070 1.91089 A4 1.91226 0.00008 0.00000 0.00082 0.00082 1.91308 A5 1.90136 -0.00011 0.00000 -0.00076 -0.00076 1.90060 A6 1.78933 -0.00001 0.00000 -0.00003 -0.00003 1.78930 A7 2.10957 0.00031 0.00000 0.00239 0.00239 2.11196 A8 2.09970 0.00004 0.00000 0.00048 0.00048 2.10018 A9 2.07018 -0.00036 0.00000 -0.00314 -0.00314 2.06703 A10 2.11391 0.00003 0.00000 0.00001 0.00000 2.11391 A11 2.10012 0.00000 0.00000 -0.00009 -0.00010 2.10002 A12 2.06777 -0.00004 0.00000 -0.00037 -0.00038 2.06739 D1 0.36564 0.00007 0.00000 0.00540 0.00540 0.37104 D2 -2.87014 -0.00001 0.00000 0.00188 0.00188 -2.86826 D3 2.53947 0.00014 0.00000 0.00590 0.00590 2.54537 D4 -0.69631 0.00006 0.00000 0.00237 0.00237 -0.69394 D5 -1.79891 0.00012 0.00000 0.00582 0.00582 -1.79309 D6 1.24850 0.00004 0.00000 0.00229 0.00229 1.25079 D7 0.31796 0.00017 0.00000 0.00966 0.00966 0.32762 D8 -2.88093 -0.00004 0.00000 0.00044 0.00044 -2.88049 D9 -1.85150 0.00019 0.00000 0.00998 0.00998 -1.84152 D10 1.23280 -0.00002 0.00000 0.00076 0.00076 1.23356 D11 2.48704 0.00022 0.00000 0.00999 0.00999 2.49703 D12 -0.71185 0.00001 0.00000 0.00078 0.00078 -0.71107 Item Value Threshold Converged? 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 3 minutes 0.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 19 09:40:49 2009.