Entering Gaussian System, Link 0=g03 Input=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-9-v.com Output=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-9-v.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-18187.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 18189. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 D.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: AM64L-G03RevD.01 13-Oct-2005 12-Oct-2007 ****************************************** %chk=9v-ClEtOH %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. %LindaWorkers=localhost SetLPE: input flags="" SetLPE: new flags=" -nodelist 'localhost.localdomain'" Will use up to 1 processors via Linda. ---------------------------------------------- #p freq hf/6-31g(d,p) nosymm geom=connectivity ---------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10,31=1/2; 11/6=2,8=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; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Oct 12 14:27:57 2007, MaxMem= 6291456 cpu: 2.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l101.exe) -------- 9-ClEtOH -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 2 D4 0 H 1 B7 6 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 Variables: B1 1.51875 B2 1.79012 B3 1.08165 B4 1.08064 B5 1.39203 B6 1.08151 B7 1.09079 B8 0.94318 A1 112.5557 A2 111.39658 A3 110.29697 A4 113.88093 A5 106.65757 A6 111.39554 A7 110.44881 D1 -119.74493 D2 119.34563 D3 62.56766 D4 121.28158 D5 -121.35086 D6 63.89991 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 35 1 1 16 1 1 1 AtmWgt= 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 3 1 1 0 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 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.8218740 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Oct 12 14:27:58 2007, MaxMem= 6291456 cpu: 0.9 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5187 calculate D2E/DX2 analytically ! ! B2 1.7901 calculate D2E/DX2 analytically ! ! B3 1.0817 calculate D2E/DX2 analytically ! ! B4 1.0806 calculate D2E/DX2 analytically ! ! B5 1.392 calculate D2E/DX2 analytically ! ! B6 1.0815 calculate D2E/DX2 analytically ! ! B7 1.0908 calculate D2E/DX2 analytically ! ! B8 0.9432 calculate D2E/DX2 analytically ! ! A1 112.5557 calculate D2E/DX2 analytically ! ! A2 111.3966 calculate D2E/DX2 analytically ! ! A3 110.297 calculate D2E/DX2 analytically ! ! A4 113.8809 calculate D2E/DX2 analytically ! ! A5 106.6576 calculate D2E/DX2 analytically ! ! A6 111.3955 calculate D2E/DX2 analytically ! ! A7 110.4488 calculate D2E/DX2 analytically ! ! D1 -119.7449 calculate D2E/DX2 analytically ! ! D2 119.3456 calculate D2E/DX2 analytically ! ! D3 62.5677 calculate D2E/DX2 analytically ! ! D4 121.2816 calculate D2E/DX2 analytically ! ! D5 -121.3509 calculate D2E/DX2 analytically ! ! D6 63.8999 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 14:27:58 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.518747 3 17 0 1.653191 0.000000 2.205405 4 1 0 -0.499664 -0.874411 1.913358 5 1 0 -0.496710 0.883478 1.893604 6 8 0 0.586404 -1.129727 -0.563544 7 1 0 0.554992 0.852865 -0.366438 8 1 0 -1.035985 0.113226 -0.322069 9 1 0 0.093343 -1.902480 -0.341436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518747 0.000000 3 Cl 2.756239 1.790123 0.000000 4 H 2.162220 1.081655 2.341938 0.000000 5 H 2.147788 1.080635 2.345171 1.758002 0.000000 6 O 1.392026 2.440510 3.175121 2.716574 3.356145 7 H 1.081514 2.142269 2.923661 3.048484 2.492951 8 H 1.090786 2.115346 3.692237 2.502039 2.406931 9 H 1.935129 2.662409 3.541038 2.548073 3.620101 6 7 8 9 6 O 0.000000 7 H 1.992614 0.000000 8 H 2.058006 1.755062 0.000000 9 H 0.943180 2.793864 2.310590 0.000000 Symmetry turned off by external request. Stoichiometry C2H5ClO Framework group C1[X(C2H5ClO)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 13.3647232 3.3265261 2.9029352 Leave Link 202 at Fri Oct 12 14:27:58 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.4963452062 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Oct 12 14:27:59 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l302.exel) 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= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Leave Link 302 at Fri Oct 12 14:27:59 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 12 14:27:59 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -612.808097522704 Leave Link 401 at Fri Oct 12 14:27:59 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l502.exel) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IEnd= 45784 IEndB= 45784 NGot= 6291456 MDV= 6270323 LenX= 6270323 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: 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. E= -612.814868920421 DIIS: error= 9.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.814868920421 IErMin= 1 ErrMin= 9.21D-02 ErrMax= 9.21D-02 EMaxC= 1.00D-01 BMatC= 3.07D-01 BMatP= 3.07D-01 IDIUse=3 WtCom= 7.86D-02 WtEn= 9.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.702 Goal= None Shift= 0.000 GapD= 0.702 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.66D-03 MaxDP=1.02D-01 OVMax= 1.01D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.59D-03 CP: 9.80D-01 E= -612.957132914669 Delta-E= -0.142263994248 Rises=F Damp=F DIIS: error= 1.30D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.957132914669 IErMin= 2 ErrMin= 1.30D-02 ErrMax= 1.30D-02 EMaxC= 1.00D-01 BMatC= 3.85D-02 BMatP= 3.07D-01 IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01 Coeff-Com: 0.195D+00 0.805D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.169D+00 0.831D+00 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.20D-03 MaxDP=3.88D-02 DE=-1.42D-01 OVMax= 3.99D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.51D-03 CP: 9.86D-01 7.16D-01 E= -612.985196836395 Delta-E= -0.028063921726 Rises=F Damp=F DIIS: error= 3.77D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.985196836395 IErMin= 3 ErrMin= 3.77D-03 ErrMax= 3.77D-03 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 3.85D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 Coeff-Com: -0.211D-01 0.179D+00 0.842D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.203D-01 0.172D+00 0.848D+00 Gap= 0.624 Goal= None Shift= 0.000 RMSDP=4.73D-04 MaxDP=1.00D-02 DE=-2.81D-02 OVMax= 1.14D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.36D-04 CP: 9.85D-01 7.80D-01 8.75D-01 E= -612.987529537043 Delta-E= -0.002332700647 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.987529537043 IErMin= 4 ErrMin= 3.93D-04 ErrMax= 3.93D-04 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 2.77D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: -0.321D-02-0.344D-03 0.784D-01 0.925D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.320D-02-0.343D-03 0.781D-01 0.925D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=1.99D-03 DE=-2.33D-03 OVMax= 1.57D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.33D-05 CP: 9.84D-01 7.82D-01 9.15D-01 1.06D+00 E= -612.987573986508 Delta-E= -0.000044449465 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.987573986508 IErMin= 5 ErrMin= 1.89D-04 ErrMax= 1.89D-04 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 4.13D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: 0.130D-02-0.179D-01-0.661D-01 0.136D+00 0.947D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.130D-02-0.179D-01-0.660D-01 0.136D+00 0.947D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=4.53D-04 DE=-4.44D-05 OVMax= 5.85D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.27D-05 CP: 9.84D-01 7.81D-01 9.25D-01 1.13D+00 1.10D+00 E= -612.987580507641 Delta-E= -0.000006521133 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.987580507641 IErMin= 6 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 5.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-03-0.283D-02-0.139D-01-0.423D-01 0.135D+00 0.924D+00 Coeff: 0.360D-03-0.283D-02-0.139D-01-0.423D-01 0.135D+00 0.924D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=8.95D-06 MaxDP=2.47D-04 DE=-6.52D-06 OVMax= 3.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.987580508997 Delta-E= -0.000000001356 Rises=F Damp=F DIIS: error= 8.93D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.987580508997 IErMin= 1 ErrMin= 8.93D-06 ErrMax= 8.93D-06 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=8.95D-06 MaxDP=2.47D-04 DE=-1.36D-09 OVMax= 5.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 E= -612.987580544878 Delta-E= -0.000000035881 Rises=F Damp=F DIIS: error= 9.36D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.987580544878 IErMin= 1 ErrMin= 8.93D-06 ErrMax= 9.36D-06 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D+00 0.895D+00 Coeff: 0.105D+00 0.895D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.63D-05 DE=-3.59D-08 OVMax= 4.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.79D-07 CP: 1.00D+00 1.19D+00 E= -612.987580552298 Delta-E= -0.000000007421 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.987580552298 IErMin= 3 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 9.63D-10 BMatP= 3.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D+00-0.680D-02 0.127D+01 Coeff: -0.262D+00-0.680D-02 0.127D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.37D-05 DE=-7.42D-09 OVMax= 2.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.50D+00 1.36D+00 E= -612.987580554739 Delta-E= -0.000000002440 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.987580554739 IErMin= 4 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 9.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01-0.225D-01 0.234D+00 0.843D+00 Coeff: -0.550D-01-0.225D-01 0.234D+00 0.843D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=9.57D-08 MaxDP=1.66D-06 DE=-2.44D-09 OVMax= 2.13D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 1.00D+00 1.52D+00 1.40D+00 1.14D+00 E= -612.987580554771 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.987580554771 IErMin= 5 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-01 0.393D-02-0.138D+00 0.258D-01 0.108D+01 Coeff: 0.278D-01 0.393D-02-0.138D+00 0.258D-01 0.108D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=5.84D-07 DE=-3.22D-11 OVMax= 9.14D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.53D+00 1.42D+00 1.29D+00 1.24D+00 E= -612.987580554775 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.987580554775 IErMin= 6 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-02 0.179D-02-0.283D-01-0.538D-01 0.109D+00 0.965D+00 Coeff: 0.587D-02 0.179D-02-0.283D-01-0.538D-01 0.109D+00 0.965D+00 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.89D-07 DE=-3.98D-12 OVMax= 3.19D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 5.24D-09 CP: 1.00D+00 1.53D+00 1.42D+00 1.32D+00 1.30D+00 CP: 1.21D+00 E= -612.987580554783 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.987580554783 IErMin= 7 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 1.80D-14 BMatP= 1.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02-0.499D-03 0.183D-01-0.149D-02-0.131D+00-0.561D-01 Coeff-Com: 0.117D+01 Coeff: -0.363D-02-0.499D-03 0.183D-01-0.149D-02-0.131D+00-0.561D-01 Coeff: 0.117D+01 Gap= 0.622 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=8.84D-08 DE=-7.96D-12 OVMax= 1.55D-07 SCF Done: E(RHF) = -612.987580555 A.U. after 13 cycles Convg = 0.4824D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126049555294D+02 PE=-1.781827925837D+03 EE= 3.927390445464D+02 Leave Link 502 at Fri Oct 12 14:28:06 2007, MaxMem= 6291456 cpu: 11.8 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l801.exe) Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 89 NOA= 21 NOB= 21 NVA= 68 NVB= 68 Leave Link 801 at Fri Oct 12 14:28:06 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l1002.exel) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291382 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Oct 12 14:28:15 2007, MaxMem= 6291456 cpu: 16.7 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l1101.exel) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Oct 12 14:28:15 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Oct 12 14:28:16 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l1110.exel) 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= 6291382. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Oct 12 14:28:20 2007, MaxMem= 6291456 cpu: 8.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l1002.exel) Minotr: Closed-shell 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= 6291373 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T 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. 17 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 182 with in-core refinement. Isotropic polarizability for W= 0.000000 33.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Oct 12 14:28:35 2007, MaxMem= 6291456 cpu: 29.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -104.80770 -20.57103 -11.29661 -11.29472 -10.54165 Alpha occ. eigenvalues -- -8.01101 -8.00773 -8.00765 -1.38261 -1.13591 Alpha occ. eigenvalues -- -0.99257 -0.85606 -0.70360 -0.66651 -0.64483 Alpha occ. eigenvalues -- -0.57641 -0.54716 -0.50411 -0.46654 -0.43161 Alpha occ. eigenvalues -- -0.42640 Alpha virt. eigenvalues -- 0.19541 0.21607 0.26619 0.27594 0.29621 Alpha virt. eigenvalues -- 0.31742 0.37889 0.41100 0.58651 0.63348 Alpha virt. eigenvalues -- 0.65798 0.66182 0.71965 0.77346 0.77989 Alpha virt. eigenvalues -- 0.81694 0.87544 0.90739 1.02532 1.08196 Alpha virt. eigenvalues -- 1.11350 1.11644 1.14527 1.16103 1.17769 Alpha virt. eigenvalues -- 1.19963 1.21277 1.23070 1.27331 1.35448 Alpha virt. eigenvalues -- 1.37596 1.40481 1.61459 1.65985 1.73673 Alpha virt. eigenvalues -- 1.80467 1.86735 1.94913 2.03324 2.15395 Alpha virt. eigenvalues -- 2.16929 2.32355 2.37165 2.38741 2.40889 Alpha virt. eigenvalues -- 2.47927 2.56555 2.62093 2.67963 2.71350 Alpha virt. eigenvalues -- 2.83558 2.87353 2.90283 2.98653 3.07275 Alpha virt. eigenvalues -- 3.14146 3.18293 3.21243 3.34883 3.61093 Alpha virt. eigenvalues -- 3.65376 3.77349 3.83374 3.93178 4.30051 Alpha virt. eigenvalues -- 4.64550 4.78504 4.95959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.681911 0.315673 -0.060382 -0.034534 -0.034492 0.224518 2 C 0.315673 5.179327 0.201713 0.393031 0.387180 -0.057024 3 Cl -0.060382 0.201713 17.045687 -0.052458 -0.047147 0.005055 4 H -0.034534 0.393031 -0.052458 0.561314 -0.027280 -0.001334 5 H -0.034492 0.387180 -0.047147 -0.027280 0.552198 0.003015 6 O 0.224518 -0.057024 0.005055 -0.001334 0.003015 8.206214 7 H 0.421249 -0.049288 -0.002658 0.004392 -0.000914 -0.038218 8 H 0.404423 -0.055629 0.005463 -0.003549 0.000556 -0.036571 9 H -0.029698 -0.004456 -0.000277 0.003103 0.000011 0.315448 7 8 9 1 C 0.421249 0.404423 -0.029698 2 C -0.049288 -0.055629 -0.004456 3 Cl -0.002658 0.005463 -0.000277 4 H 0.004392 -0.003549 0.003103 5 H -0.000914 0.000556 0.000011 6 O -0.038218 -0.036571 0.315448 7 H 0.546183 -0.035219 0.005927 8 H -0.035219 0.619569 -0.005336 9 H 0.005927 -0.005336 0.379014 Mulliken atomic charges: 1 1 C 0.111333 2 C -0.310525 3 Cl -0.094996 4 H 0.157316 5 H 0.166871 6 O -0.621104 7 H 0.148548 8 H 0.106293 9 H 0.336264 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.366173 2 C 0.013662 3 Cl -0.094996 4 H 0.000000 5 H 0.000000 6 O -0.284839 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.571526 2 C 0.405373 3 Cl -0.380421 4 H -0.052813 5 H -0.037921 6 O -0.678270 7 H -0.024427 8 H -0.093744 9 H 0.290697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.453355 2 C 0.314639 3 Cl -0.380421 4 H 0.000000 5 H 0.000000 6 O -0.387574 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 695.1005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4505 Y= -0.1050 Z= -0.0607 Tot= 3.4526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2944 YY= -28.3872 ZZ= -36.0698 XY= 2.0791 XZ= -3.2940 YZ= -0.9517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0439 YY= 4.8633 ZZ= -2.8194 XY= 2.0791 XZ= -3.2940 YZ= -0.9517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.3168 YYY= 10.2175 ZZZ= -113.8446 XYY= -26.7270 XXY= 8.1506 XXZ= -38.5039 XZZ= -32.9757 YZZ= 7.5675 YYZ= -34.7983 XYZ= -1.3514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -257.7454 YYYY= -70.1189 ZZZZ= -552.4246 XXXY= 11.9837 XXXZ= -129.0355 YYYX= 12.7871 YYYZ= -8.5599 ZZZX= -150.3553 ZZZY= -11.9364 XXYY= -62.6140 XXZZ= -136.6053 YYZZ= -102.9162 XXYZ= -4.5310 YYXZ= -46.0376 ZZXY= 4.2011 N-N= 1.634963452062D+02 E-N=-1.781827924858D+03 KE= 6.126049555294D+02 Exact polarizability: 37.959 0.292 29.883 5.673 0.681 31.918 Approx polarizability: 33.631 0.368 27.065 3.378 0.041 26.458 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 12 14:28:35 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 14:28:36 2007, MaxMem= 6291456 cpu: 0.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 12 14:28:36 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Oct 12 14:28:48 2007, MaxMem= 6291456 cpu: 22.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-1.35751665D+00-4.13294656D-02-2.38903629D-02 Polarizability= 3.79589056D+01 2.92143966D-01 2.98830294D+01 5.67251035D+00 6.81247346D-01 3.19176373D+01 HyperPolar =-5.35810243D+01 1.17790088D+01-2.76662743D+01 8.18439895D+00-7.88688524D+00-4.10617662D+00 1.11034945D+01-1.20153516D+01 1.28656006D+01 3.15528302D+00 Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0024 0.0029 1.0861 3.4659 7.3827 Low frequencies --- 143.9710 268.5490 339.1265 Diagonal vibrational polarizability: 19.7509033 2.7929023 38.3411503 Diagonal vibrational hyperpolarizability: -60.9395967 -2.4725940 6.3632499 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 -- 143.9710 268.5490 339.1265 Red. masses -- 2.8455 2.2006 1.3191 Frc consts -- 0.0348 0.0935 0.0894 IR Inten -- 5.4789 59.4866 93.0605 Raman Activ -- 1.3658 1.4559 1.8805 Depolar (P) -- 0.7476 0.6417 0.6273 Depolar (U) -- 0.8556 0.7818 0.7710 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.03 -0.08 -0.06 -0.06 -0.08 -0.07 -0.01 2 6 0.06 -0.14 -0.02 0.07 0.06 -0.05 0.02 0.08 0.00 3 17 0.02 0.09 0.10 0.03 0.00 0.10 0.02 -0.01 0.04 4 1 0.18 -0.26 -0.14 -0.01 0.15 0.06 -0.06 0.19 0.14 5 1 -0.09 -0.26 0.04 0.13 0.13 -0.14 0.12 0.19 -0.11 6 8 -0.17 -0.08 -0.14 -0.07 0.01 -0.18 0.05 0.00 -0.03 7 1 0.32 -0.08 0.08 -0.25 -0.01 -0.20 -0.26 0.00 -0.11 8 1 0.14 0.30 -0.04 -0.16 -0.19 0.14 -0.13 -0.25 0.08 9 1 -0.52 0.06 -0.44 0.53 -0.16 0.60 -0.34 0.04 -0.76 4 5 6 A A A Frequencies -- 517.4841 728.0824 932.1286 Red. masses -- 2.6312 4.3394 1.9853 Frc consts -- 0.4151 1.3553 1.0163 IR Inten -- 25.5203 40.5393 8.3968 Raman Activ -- 1.8679 19.4832 4.6985 Depolar (P) -- 0.7060 0.2671 0.4179 Depolar (U) -- 0.8277 0.4216 0.5895 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.10 0.16 0.09 0.00 0.12 0.02 0.06 -0.04 2 6 -0.06 0.04 0.18 0.42 0.01 0.01 -0.04 0.17 0.17 3 17 -0.04 0.01 -0.06 -0.17 0.00 -0.06 0.00 -0.01 -0.01 4 1 -0.27 0.29 0.47 0.35 -0.02 -0.15 0.34 -0.22 -0.21 5 1 0.13 0.29 -0.15 0.23 -0.09 0.00 -0.41 -0.22 0.61 6 8 0.01 -0.01 -0.18 -0.02 0.01 0.01 0.04 -0.10 -0.08 7 1 0.31 -0.13 0.39 -0.25 0.07 -0.24 -0.08 0.01 -0.30 8 1 0.19 0.14 0.04 -0.08 -0.24 0.60 0.00 -0.15 -0.02 9 1 0.20 -0.10 -0.06 -0.09 0.05 0.01 0.00 -0.06 -0.02 7 8 9 A A A Frequencies -- 1039.4449 1114.1712 1221.0782 Red. masses -- 2.0052 1.5172 2.0829 Frc consts -- 1.2765 1.1097 1.8298 IR Inten -- 5.0869 43.0344 29.1494 Raman Activ -- 5.3775 3.3057 6.2501 Depolar (P) -- 0.7354 0.5232 0.6679 Depolar (U) -- 0.8475 0.6870 0.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.04 0.16 -0.08 -0.09 0.08 -0.11 0.17 0.13 2 6 -0.13 0.06 -0.12 0.04 0.11 -0.09 -0.01 -0.03 -0.07 3 17 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 4 1 -0.08 -0.09 -0.40 0.40 -0.12 -0.15 -0.43 0.04 -0.43 5 1 -0.40 -0.04 -0.27 -0.29 -0.10 -0.02 0.35 0.05 0.19 6 8 -0.04 0.02 -0.01 -0.02 0.04 0.02 0.07 -0.14 -0.05 7 1 -0.25 0.11 -0.11 0.32 -0.30 0.19 0.01 0.04 0.05 8 1 0.00 -0.36 0.52 0.03 0.34 -0.09 -0.13 0.32 0.30 9 1 -0.10 0.07 0.05 0.37 -0.29 -0.30 0.22 -0.28 -0.19 10 11 12 A A A Frequencies -- 1262.9674 1376.5959 1459.8639 Red. masses -- 1.3828 1.1876 1.2762 Frc consts -- 1.2995 1.3259 1.6025 IR Inten -- 83.0550 8.0255 44.2342 Raman Activ -- 3.3315 13.4461 1.6923 Depolar (P) -- 0.7495 0.6807 0.7177 Depolar (U) -- 0.8568 0.8100 0.8357 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.06 0.00 -0.08 0.05 -0.07 -0.04 0.00 2 6 -0.02 -0.03 0.06 0.00 0.04 -0.07 0.09 0.02 0.10 3 17 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 1 -0.41 0.01 -0.32 -0.04 -0.03 -0.29 -0.49 0.03 -0.55 5 1 0.25 0.02 0.28 0.41 0.00 0.53 -0.39 -0.05 -0.34 6 8 -0.06 0.08 0.05 -0.01 0.02 -0.02 0.02 0.01 -0.01 7 1 0.13 -0.29 -0.49 -0.02 0.06 0.36 0.08 -0.07 0.13 8 1 0.01 -0.02 0.11 0.12 -0.30 -0.38 0.01 0.01 -0.23 9 1 0.30 -0.22 -0.25 -0.16 0.16 0.14 -0.17 0.17 0.14 13 14 15 A A A Frequencies -- 1501.6799 1559.8035 1612.1383 Red. masses -- 1.2094 1.3361 1.1073 Frc consts -- 1.6068 1.9152 1.6955 IR Inten -- 20.5525 45.8447 5.6082 Raman Activ -- 6.6278 2.7081 10.2250 Depolar (P) -- 0.7423 0.7060 0.7476 Depolar (U) -- 0.8521 0.8277 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.03 -0.04 0.05 0.15 0.01 0.01 0.02 2 6 -0.03 0.02 -0.02 -0.01 -0.03 -0.03 0.05 0.00 -0.08 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.02 0.10 -0.01 0.13 -0.40 0.44 0.38 5 1 0.06 -0.04 0.23 0.05 0.03 -0.10 -0.41 -0.43 0.37 6 8 0.07 0.02 -0.02 0.02 0.01 -0.03 -0.01 0.00 0.00 7 1 0.19 -0.28 -0.08 0.10 -0.41 -0.68 0.01 0.00 -0.01 8 1 -0.16 0.42 0.51 0.13 -0.09 -0.44 0.02 -0.07 -0.02 9 1 -0.36 0.37 0.29 -0.16 0.17 0.12 0.03 -0.03 -0.04 16 17 18 A A A Frequencies -- 1637.4155 3153.7053 3245.6576 Red. masses -- 1.0952 1.0726 1.0608 Frc consts -- 1.7300 6.2853 6.5840 IR Inten -- 1.4411 65.4263 28.6926 Raman Activ -- 10.4615 118.1755 122.1535 Depolar (P) -- 0.7250 0.2699 0.0942 Depolar (U) -- 0.8405 0.4251 0.1722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.03 0.07 -0.02 0.03 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.04 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 -0.01 0.03 0.02 0.05 -0.02 0.35 0.65 -0.29 5 1 0.00 0.03 -0.05 0.03 -0.06 -0.02 0.25 -0.49 -0.20 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.62 -0.27 0.19 0.11 0.14 -0.05 -0.08 -0.12 0.05 8 1 -0.18 -0.63 0.24 -0.93 0.08 -0.30 0.05 0.00 0.02 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3277.6932 3309.7056 4179.8879 Red. masses -- 1.0941 1.1092 1.0670 Frc consts -- 6.9251 7.1587 10.9833 IR Inten -- 23.2730 22.0048 44.4013 Raman Activ -- 69.3798 51.2120 61.5840 Depolar (P) -- 0.6179 0.6283 0.2855 Depolar (U) -- 0.7638 0.7717 0.4442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 2 6 -0.01 0.02 0.01 -0.01 0.09 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.02 0.01 -0.27 -0.49 0.23 0.00 0.00 0.00 5 1 0.12 -0.23 -0.09 0.34 -0.62 -0.27 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.01 7 1 0.49 0.74 -0.32 -0.12 -0.19 0.08 -0.01 -0.01 0.00 8 1 0.16 -0.02 0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 9 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.52 -0.82 0.23 ------------------- - 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 17 and mass 34.96885 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 8 and mass 15.99491 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: 80.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 135.03768 542.53030 621.69531 X 0.44066 0.81090 0.38504 Y 0.24260 -0.52055 0.81864 Z 0.86427 -0.26733 -0.42611 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.64140 0.15965 0.13932 Rotational constants (GHZ): 13.36472 3.32653 2.90294 Zero-point vibrational energy 202654.3 (Joules/Mol) 48.43554 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 207.14 386.38 487.93 744.54 1047.55 (Kelvin) 1341.12 1495.53 1603.04 1756.86 1817.13 1980.61 2100.42 2160.58 2244.21 2319.50 2355.87 4537.47 4669.77 4715.86 4761.92 6013.92 Zero-point correction= 0.077187 (Hartree/Particle) Thermal correction to Energy= 0.081981 Thermal correction to Enthalpy= 0.082925 Thermal correction to Gibbs Free Energy= 0.049077 Sum of electronic and zero-point Energies= -612.910394 Sum of electronic and thermal Energies= -612.905599 Sum of electronic and thermal Enthalpies= -612.904655 Sum of electronic and thermal Free Energies= -612.938503 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.444 15.040 71.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.324 Vibrational 49.666 9.078 6.862 Vibration 1 0.616 1.909 2.750 Vibration 2 0.673 1.731 1.606 Vibration 3 0.719 1.597 1.216 Vibration 4 0.872 1.211 0.616 Q Log10(Q) Ln(Q) Total Bot 0.266779D-22 -22.573848 -51.978205 Total V=0 0.850365D+13 12.929605 29.771517 Vib (Bot) 0.124155D-34 -34.906036 -80.374118 Vib (Bot) 1 0.141081D+01 0.149467 0.344161 Vib (Bot) 2 0.720182D+00 -0.142558 -0.328251 Vib (Bot) 3 0.547841D+00 -0.261345 -0.601770 Vib (Bot) 4 0.312639D+00 -0.504956 -1.162705 Vib (V=0) 0.395746D+01 0.597417 1.375604 Vib (V=0) 1 0.199679D+01 0.300332 0.691540 Vib (V=0) 2 0.137673D+01 0.138850 0.319714 Vib (V=0) 3 0.124171D+01 0.094019 0.216487 Vib (V=0) 4 0.108970D+01 0.037306 0.085900 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281264D+08 7.449114 17.152218 Rotational 0.763967D+05 4.883075 11.243695 9-ClEtOH IR Spectrum 4 333 3 111 11 1 11 1 1 1 322 1 665 54 3 22 1 0 9 7 5 3 2 1 8 174 5 316 06 7 62 1 3 3 2 1 3 6 4 0 086 4 720 20 7 31 4 9 2 8 7 9 9 4 X XXX X XXX XX X XX X X X X X X X X X XXX X X XX X XX X X X X X X X XXX X X XX XX X X X X X X XXX X X XX XX X X X X X X XXX X X X XX X X X X X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X 9-ClEtOH Raman Spectrum 4 333 3 111 11 1 11 1 1 1 322 1 665 54 3 22 1 0 9 7 5 3 2 1 8 174 5 316 06 7 62 1 3 3 2 1 3 6 4 0 086 4 720 20 7 31 4 9 2 8 7 9 9 4 X XXX X XXX XX X XX X X X X X X X X X XXX X XX X X X XXX X X X XXX X X XXX X X XXX X X XXX X X XXX X X XX X X XX X XX X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034593 -0.000078964 -0.000013899 2 6 0.000174002 0.000011569 0.000062067 3 17 -0.000100123 -0.000003163 -0.000031295 4 1 -0.000022159 -0.000002237 -0.000000905 5 1 -0.000030431 0.000000217 0.000001765 6 8 -0.000036751 0.000071043 0.000013128 7 1 -0.000004787 0.000005749 -0.000013441 8 1 -0.000011714 0.000005882 -0.000021363 9 1 -0.000002629 -0.000010096 0.000003944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174002 RMS 0.000047876 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000032( 1) 3 Cl 2 -0.000104( 2) 1 0.000032( 9) 4 H 2 0.000012( 3) 1 -0.000011( 10) 3 -0.000035( 16) 0 5 H 2 0.000015( 4) 1 -0.000007( 11) 3 0.000051( 17) 0 6 O 1 -0.000073( 5) 2 0.000011( 12) 3 0.000006( 18) 0 7 H 1 0.000007( 6) 6 -0.000001( 13) 2 0.000027( 19) 0 8 H 1 0.000018( 7) 6 -0.000012( 14) 2 -0.000031( 20) 0 9 H 6 0.000011( 8) 1 0.000003( 15) 2 -0.000005( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000104469 RMS 0.000034583 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.679008D+00 2 0.496716D-01 0.669443D+00 3 -0.164989D-01 -0.360813D-01 0.560758D+00 4 -0.842698D-01 -0.527484D-02 -0.107838D-02 0.449574D+00 5 -0.655771D-02 -0.101623D+00 0.199139D-01 -0.512561D-02 0.676202D+00 6 0.544942D-02 0.902087D-02 -0.232905D+00 -0.795311D-01 -0.437248D-02 7 -0.215325D-01 0.279485D-02 -0.592926D-02 -0.139602D+00 -0.215662D-03 8 0.196932D-02 0.163966D-03 -0.329987D-03 -0.202983D-04 -0.425251D-01 9 -0.404615D-01 0.148703D-02 -0.109536D-01 -0.334400D-01 -0.158402D-03 10 0.264949D-02 0.782504D-04 -0.383415D-03 -0.110749D+00 -0.109463D+00 11 0.143396D-02 0.712751D-03 -0.269741D-02 -0.107869D+00 -0.259653D+00 12 0.188000D-01 0.353413D-01 -0.117156D-01 0.530024D-01 0.866574D-01 13 0.913715D-03 -0.742629D-04 -0.107803D-03 -0.110272D+00 0.111007D+00 14 -0.138381D-02 0.173630D-02 0.270119D-02 0.109902D+00 -0.266242D+00 15 0.169271D-01 -0.329443D-01 -0.344670D-02 0.505536D-01 -0.841935D-01 16 -0.143593D+00 0.432114D-01 0.510295D-01 -0.386086D-02 0.998359D-02 17 0.864126D-01 -0.243380D+00 -0.808653D-01 0.942647D-02 -0.129478D-01 18 0.545046D-01 -0.475749D-01 -0.116697D+00 0.251657D-01 -0.478467D-01 19 -0.148975D+00 -0.128026D+00 0.553197D-01 0.737051D-03 0.164106D-02 20 -0.114451D+00 -0.228320D+00 0.773792D-01 -0.131297D-02 0.224971D-02 21 0.523848D-01 0.824739D-01 -0.970108D-01 0.225271D-01 0.320782D-01 22 -0.294814D+00 0.121863D-01 -0.783020D-01 -0.261674D-02 -0.134817D-02 23 0.774167D-02 -0.659108D-01 0.729785D-02 0.176793D-02 0.198967D-02 24 -0.799762D-01 0.870256D-02 -0.911460D-01 -0.351597D-01 0.999978D-03 25 0.106137D-01 0.254325D-01 -0.404939D-02 0.105863D-02 0.787735D-04 26 -0.248366D-01 -0.328223D-01 0.126819D-01 -0.149346D-02 0.254853D-02 27 -0.111292D-01 -0.204252D-01 0.311695D-02 -0.203958D-02 -0.307836D-02 6 7 8 9 10 6 0.525931D+00 7 -0.357184D-01 0.210548D+00 8 0.858856D-03 -0.499654D-03 0.271924D-01 9 -0.517970D-01 0.729237D-01 -0.563352D-04 0.623533D-01 10 0.550667D-01 -0.293134D-01 -0.202803D-01 0.101738D-03 0.125015D+00 11 0.875315D-01 0.296540D-02 0.600140D-02 -0.158308D-02 0.116078D+00 12 -0.100039D+00 -0.142443D-01 -0.100078D-01 0.233462D-02 -0.486238D-01 13 0.533977D-01 -0.281526D-01 0.199939D-01 0.459334D-03 0.108011D-01 14 -0.864468D-01 -0.343149D-02 0.633809D-02 0.152302D-02 0.129789D-01 15 -0.990325D-01 -0.142493D-01 0.101487D-01 0.220648D-02 -0.676102D-02 16 0.458229D-02 0.468771D-02 -0.229999D-02 0.432176D-03 -0.132836D-03 17 -0.977279D-02 -0.259260D-02 0.160917D-02 -0.254765D-03 0.526000D-03 18 -0.178540D-01 0.641709D-03 -0.866902D-03 0.139178D-02 -0.834270D-03 19 -0.326575D-02 0.170356D-02 0.918841D-03 0.108075D-03 0.128129D-02 20 0.229061D-03 0.797018D-03 0.267653D-03 -0.258713D-03 -0.467545D-03 21 -0.152591D-01 0.250112D-03 -0.471011D-03 0.239674D-02 -0.420297D-03 22 0.609503D-04 0.249647D-02 0.145778D-03 0.278518D-03 0.497496D-03 23 0.367029D-02 -0.400086D-03 0.113099D-02 -0.100421D-02 0.448498D-03 24 -0.103325D-01 -0.372056D-02 0.311945D-03 -0.770021D-02 0.892183D-03 25 -0.419153D-04 -0.835638D-03 0.724383D-04 -0.402070D-03 -0.491329D-04 26 -0.718480D-03 0.582224D-03 -0.178573D-03 0.305449D-03 0.101299D-03 27 0.128873D-02 0.461999D-04 0.412536D-03 -0.232065D-03 0.962151D-03 11 12 13 14 15 11 0.270138D+00 12 -0.966294D-01 0.105404D+00 13 -0.135266D-01 -0.666804D-02 0.124904D+00 14 -0.214160D-01 -0.115138D-01 -0.117632D+00 0.276978D+00 15 0.121821D-01 0.687334D-02 -0.470960D-01 0.946801D-01 0.101849D+00 16 0.297665D-03 -0.135358D-02 0.154060D-02 -0.110491D-03 0.126829D-02 17 0.296068D-02 -0.104186D-02 0.309797D-03 0.150188D-02 -0.195006D-02 18 0.711303D-03 0.452280D-02 -0.526502D-03 -0.284105D-03 -0.108123D-01 19 0.832593D-03 -0.600796D-03 -0.231870D-03 -0.940105D-04 0.441645D-03 20 0.119179D-02 -0.781339D-03 0.153259D-03 0.460345D-03 0.104355D-02 21 -0.760636D-03 -0.775878D-02 -0.241274D-03 -0.653579D-03 0.122655D-02 22 0.348446D-03 -0.586523D-03 0.568761D-03 -0.335113D-03 -0.117230D-02 23 -0.497159D-04 -0.735910D-03 -0.605004D-03 0.219853D-03 0.218685D-03 24 0.814824D-03 0.146000D-02 0.382901D-03 -0.786241D-03 0.119377D-02 25 -0.560400D-03 0.274686D-03 -0.722973D-04 0.105281D-03 0.879708D-04 26 0.114059D-03 -0.128859D-02 0.373236D-03 0.422953D-03 0.814659D-03 27 0.430803D-03 -0.108155D-02 0.399652D-03 0.780210D-03 -0.575288D-04 16 17 18 19 20 16 0.346062D+00 17 0.144412D+00 0.722181D+00 18 -0.172375D+00 -0.727640D-03 0.179815D+00 19 0.133544D-01 0.201979D-01 -0.572026D-02 0.149225D+00 20 -0.148499D-01 -0.397096D-01 0.539959D-02 0.125546D+00 0.262615D+00 21 -0.853962D-02 -0.200415D-01 0.704319D-02 -0.603126D-01 -0.789947D-01 22 -0.146604D-01 0.159959D-01 0.325596D-02 -0.166835D-01 0.333178D-03 23 0.428896D-01 -0.148504D-01 0.121210D-02 -0.257163D-01 0.518127D-02 24 0.223184D-01 -0.869879D-02 0.693219D-02 0.128872D-01 -0.138986D-02 25 -0.203397D+00 -0.274688D+00 0.958885D-01 -0.410423D-03 0.425160D-02 26 -0.223534D+00 -0.417365D+00 0.899772D-01 0.469933D-02 -0.393608D-02 27 0.102638D+00 0.123353D+00 -0.543413D-01 0.114279D-02 -0.262674D-02 21 22 23 24 25 21 0.103474D+00 22 -0.722523D-02 0.324545D+00 23 -0.101699D-01 -0.271264D-01 0.699362D-01 24 0.631238D-02 0.831260D-01 -0.136692D-02 0.931570D-01 25 0.157695D-02 0.666856D-03 0.100012D-02 -0.750157D-03 0.192425D+00 26 -0.346070D-02 -0.199904D-03 0.235297D-02 0.141251D-02 0.244308D+00 27 -0.424028D-03 0.564620D-03 0.878050D-03 0.123368D-03 -0.925846D-01 26 27 26 0.448863D+00 27 -0.997240D-01 0.516074D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.316629D+00 2 0.138365D-01 0.240409D+00 3 0.420302D-02 0.629197D-02 0.377325D+00 4 0.264703D-02 0.548502D-02 0.274072D-02 0.380905D+00 5 0.225724D-01 0.255717D-02 0.279095D-02 0.548063D-03 0.436705D+00 6 0.505259D-02 0.941034D-03 -0.890897D-03 0.619876D-03 0.123463D-01 7 0.611194D-02 -0.482861D-03 0.802738D-03 0.106962D-02 0.185421D-01 8 0.749805D-03 -0.633889D-04 -0.816291D-04 -0.350348D-03 -0.249028D-02 9 0.358609D-01 -0.350074D-02 -0.120513D-02 -0.111551D-02 -0.541700D-02 10 0.286267D-01 -0.319523D-01 0.302273D-02 -0.108973D-01 -0.213938D-02 11 0.239023D-01 -0.309518D-01 -0.112522D-01 0.490905D-02 0.124175D-01 12 0.738377D-02 -0.135629D-01 -0.536416D-02 0.882155D-02 0.679315D-01 13 -0.164562D-01 0.694515D-04 -0.165491D-02 0.614668D-03 0.673209D-01 14 -0.135350D-01 -0.894243D-02 -0.123650D-02 0.610894D-03 0.647256D-01 15 0.869273D-03 -0.167512D-02 0.237042D-02 -0.686730D-03 0.471534D-01 16 -0.177490D-02 -0.466803D-01 0.103397D-01 0.121260D-01 0.184385D-02 17 0.149433D-02 0.455385D-01 -0.125447D-01 -0.104712D-01 0.146394D-02 18 0.266675D-02 -0.264794D-02 0.499691D-03 0.130497D-03 -0.267627D-02 19 0.337347D-01 -0.363648D-02 0.475834D-02 -0.136519D-03 -0.965767D-03 20 -0.244784D-01 -0.101850D-01 0.713554D-04 -0.619402D-03 0.815822D-03 21 0.110548D-04 0.105760D-02 0.969459D-03 -0.643509D-03 -0.102800D-02 6 7 8 9 10 6 0.379282D+00 7 0.397104D-02 0.353684D+00 8 -0.207252D-02 0.336771D-04 0.627306D+00 9 -0.484100D-02 0.765591D-02 -0.257885D-03 0.371482D+00 10 0.445519D-02 -0.534066D-03 0.150873D-02 0.575540D-01 0.261154D+00 11 0.912192D-03 0.898328D-03 -0.131827D-02 0.561091D-01 0.484385D-01 12 -0.444485D-02 -0.852377D-02 -0.449246D-02 -0.164663D-01 -0.281014D-01 13 -0.246945D-02 -0.635065D-02 0.660759D-02 0.763983D-02 -0.174575D-01 14 -0.490118D-02 -0.813482D-02 -0.467006D-02 -0.259107D-01 0.207321D-02 15 0.375878D-02 0.752927D-04 0.162340D-01 0.331369D-03 0.382121D-02 16 -0.821641D-03 -0.594598D-03 -0.447854D-05 0.716805D-01 0.156357D-01 17 -0.642930D-03 0.657381D-03 0.494778D-03 -0.720306D-01 0.582126D-01 18 0.116644D-02 -0.290744D-03 0.113256D-02 0.112146D-02 0.304424D-02 19 -0.211360D-02 -0.173292D-01 0.121523D-02 -0.893045D-02 0.236253D-01 20 0.144021D-01 0.311611D-04 0.128065D-02 -0.246957D-01 0.718866D-02 21 -0.494418D-03 0.950807D-03 0.148868D-02 0.127631D-02 0.135082D-02 11 12 13 14 15 11 0.258165D+00 12 0.533937D-01 0.395653D+00 13 0.406765D-02 0.509107D-01 0.312792D+00 14 0.372610D-02 0.599917D-01 0.316725D-01 0.312906D+00 15 -0.917739D-03 -0.317574D-02 0.276668D-01 -0.623565D-02 0.198007D+00 16 -0.585278D-01 -0.112566D-02 -0.395908D-02 0.206800D-02 -0.641286D-03 17 -0.143933D-01 0.173112D-02 -0.347420D-03 0.159382D-02 0.234138D-02 18 -0.273750D-02 0.118420D-01 -0.831818D-02 0.107443D-01 0.132338D-02 19 -0.484903D-02 -0.622020D-01 -0.106068D-01 0.472076D-01 0.392253D-03 20 0.534563D-02 0.612820D-01 -0.514546D-01 0.894500D-02 -0.172052D-02 21 0.834769D-03 0.674507D-02 -0.283317D-02 -0.169099D-02 0.121182D-02 16 17 18 19 20 16 0.219993D+00 17 -0.902322D-01 0.223533D+00 18 0.736630D-02 0.104315D-01 0.376157D-01 19 -0.190497D-02 -0.222375D-02 -0.525222D-02 0.234446D+00 20 -0.564845D-04 -0.326408D-03 -0.289298D-02 -0.106220D+00 0.222221D+00 21 -0.202786D-02 0.169448D-02 -0.242345D-02 0.256230D-02 0.379779D-02 21 21 0.912623D-02 Leave Link 716 at Fri Oct 12 14:28:48 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00844 0.03380 0.08075 0.10309 0.13708 Eigenvalues --- 0.18204 0.19846 0.24172 0.25480 0.29740 Eigenvalues --- 0.30552 0.31929 0.36240 0.36519 0.37686 Eigenvalues --- 0.38853 0.39565 0.43190 0.48388 0.57417 Eigenvalues --- 0.62837 Angle between quadratic step and forces= 42.98 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.87002 0.00003 0.00000 0.00011 0.00011 2.87013 B2 3.38284 -0.00010 0.00000 -0.00060 -0.00060 3.38224 B3 2.04403 0.00001 0.00000 0.00006 0.00006 2.04409 B4 2.04210 0.00001 0.00000 0.00006 0.00006 2.04216 B5 2.63055 -0.00007 0.00000 -0.00019 -0.00019 2.63036 B6 2.04376 0.00001 0.00000 0.00003 0.00003 2.04380 B7 2.06129 0.00002 0.00000 0.00006 0.00006 2.06135 B8 1.78235 0.00001 0.00000 0.00002 0.00002 1.78237 A1 1.96447 0.00003 0.00000 0.00025 0.00025 1.96472 A2 1.94424 -0.00001 0.00000 -0.00023 -0.00023 1.94401 A3 1.92505 -0.00001 0.00000 -0.00016 -0.00016 1.92489 A4 1.98760 0.00001 0.00000 0.00010 0.00010 1.98770 A5 1.86153 0.00000 0.00000 -0.00001 -0.00001 1.86152 A6 1.94422 -0.00001 0.00000 -0.00002 -0.00002 1.94419 A7 1.92770 0.00000 0.00000 0.00006 0.00006 1.92775 D1 -2.08994 -0.00003 0.00000 -0.00024 -0.00024 -2.09018 D2 2.08297 0.00005 0.00000 0.00040 0.00040 2.08337 D3 1.09201 0.00001 0.00000 -0.00003 -0.00003 1.09198 D4 2.11676 0.00003 0.00000 0.00013 0.00013 2.11689 D5 -2.11797 -0.00003 0.00000 -0.00007 -0.00007 -2.11805 D6 1.11526 0.00000 0.00000 -0.00072 -0.00072 1.11454 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-6.710824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5187 -DE/DX = 0.0 ! ! B2 1.7901 -DE/DX = -0.0001 ! ! B3 1.0817 -DE/DX = 0.0 ! ! B4 1.0806 -DE/DX = 0.0 ! ! B5 1.392 -DE/DX = -0.0001 ! ! B6 1.0815 -DE/DX = 0.0 ! ! B7 1.0908 -DE/DX = 0.0 ! ! B8 0.9432 -DE/DX = 0.0 ! ! A1 112.5557 -DE/DX = 0.0 ! ! A2 111.3966 -DE/DX = 0.0 ! ! A3 110.297 -DE/DX = 0.0 ! ! A4 113.8809 -DE/DX = 0.0 ! ! A5 106.6576 -DE/DX = 0.0 ! ! A6 111.3955 -DE/DX = 0.0 ! ! A7 110.4488 -DE/DX = 0.0 ! ! D1 -119.7449 -DE/DX = 0.0 ! ! D2 119.3456 -DE/DX = 0.0001 ! ! D3 62.5677 -DE/DX = 0.0 ! ! D4 121.2816 -DE/DX = 0.0 ! ! D5 -121.3509 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 12 14:28:50 2007.