Entering Gaussian System, Link 0=g03 Input=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-10-v.com Output=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-10-v.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-18295.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 18297. 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=10v-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 14:32:00 2007, MaxMem= 6291456 cpu: 1.5 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l101.exe) -------- 2-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 1.51178 B2 1.79254 B3 1.0791 B4 1.07993 B5 1.39522 B6 1.08648 B7 1.09052 B8 0.94211 A1 112.29038 A2 110.3812 A3 110.62103 A4 108.84428 A5 111.82301 A6 110.96282 A7 110.31069 D1 -119.1929 D2 119.10558 D3 69.87719 D4 121.40829 D5 -117.92233 D6 -166.04981 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 14:32:01 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 1.5118 calculate D2E/DX2 analytically ! ! B2 1.7925 calculate D2E/DX2 analytically ! ! B3 1.0791 calculate D2E/DX2 analytically ! ! B4 1.0799 calculate D2E/DX2 analytically ! ! B5 1.3952 calculate D2E/DX2 analytically ! ! B6 1.0865 calculate D2E/DX2 analytically ! ! B7 1.0905 calculate D2E/DX2 analytically ! ! B8 0.9421 calculate D2E/DX2 analytically ! ! A1 112.2904 calculate D2E/DX2 analytically ! ! A2 110.3812 calculate D2E/DX2 analytically ! ! A3 110.621 calculate D2E/DX2 analytically ! ! A4 108.8443 calculate D2E/DX2 analytically ! ! A5 111.823 calculate D2E/DX2 analytically ! ! A6 110.9628 calculate D2E/DX2 analytically ! ! A7 110.3107 calculate D2E/DX2 analytically ! ! D1 -119.1929 calculate D2E/DX2 analytically ! ! D2 119.1056 calculate D2E/DX2 analytically ! ! D3 69.8772 calculate D2E/DX2 analytically ! ! D4 121.4083 calculate D2E/DX2 analytically ! ! D5 -117.9223 calculate D2E/DX2 analytically ! ! D6 -166.0498 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 14:32:01 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 1.511782 3 17 0 1.658593 0.000000 2.191696 4 1 0 -0.493383 -0.883062 1.887595 5 1 0 -0.491644 0.883108 1.892118 6 8 0 0.454275 -1.239835 -0.450653 7 1 0 0.618374 0.814477 -0.366997 8 1 0 -1.024881 0.181761 -0.325286 9 1 0 0.665464 -1.197096 -1.367792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511782 0.000000 3 Cl 2.748538 1.792544 0.000000 4 H 2.141551 1.079102 2.345907 0.000000 5 H 2.145158 1.079930 2.343746 1.766177 0.000000 6 O 1.395222 2.365313 3.157464 2.548087 3.300034 7 H 1.086483 2.139059 2.879642 3.033287 2.518025 8 H 1.090518 2.111454 3.683649 2.512605 2.386024 9 H 1.935649 3.188704 3.884495 3.469739 4.036479 6 7 8 9 6 O 0.000000 7 H 2.062552 0.000000 8 H 2.055372 1.761351 0.000000 9 H 0.942111 2.247272 2.417712 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): 13.7064796 3.3158039 2.9129146 Leave Link 202 at Fri Oct 12 14:32:02 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 163.6510805531 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 14:32:02 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 14:32:02 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 14:32:02 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= -612.808019355894 Leave Link 401 at Fri Oct 12 14:32:03 2007, MaxMem= 6291456 cpu: 0.3 (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= -612.813577398946 DIIS: error= 9.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.813577398946 IErMin= 1 ErrMin= 9.07D-02 ErrMax= 9.07D-02 EMaxC= 1.00D-01 BMatC= 3.10D-01 BMatP= 3.10D-01 IDIUse=3 WtCom= 9.29D-02 WtEn= 9.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.701 Goal= None Shift= 0.000 GapD= 0.701 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.71D-03 MaxDP=1.03D-01 OVMax= 1.04D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.64D-03 CP: 9.80D-01 E= -612.954456853486 Delta-E= -0.140879454540 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.954456853486 IErMin= 2 ErrMin= 1.32D-02 ErrMax= 1.32D-02 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 3.10D-01 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: 0.206D+00 0.794D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.179D+00 0.821D+00 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=2.31D-03 MaxDP=4.23D-02 DE=-1.41D-01 OVMax= 4.14D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.54D-03 CP: 9.86D-01 6.98D-01 E= -612.985546304801 Delta-E= -0.031089451315 Rises=F Damp=F DIIS: error= 3.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.985546304801 IErMin= 3 ErrMin= 3.95D-03 ErrMax= 3.95D-03 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 4.24D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.95D-02 Coeff-Com: -0.218D-01 0.183D+00 0.838D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.176D+00 0.845D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=1.10D-02 DE=-3.11D-02 OVMax= 1.14D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.41D-04 CP: 9.85D-01 7.66D-01 8.67D-01 E= -612.988201430835 Delta-E= -0.002655126035 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988201430835 IErMin= 4 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 4.36D-05 BMatP= 3.17D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: -0.353D-02 0.263D-02 0.868D-01 0.914D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.352D-02 0.262D-02 0.865D-01 0.914D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=9.06D-05 MaxDP=2.05D-03 DE=-2.66D-03 OVMax= 1.69D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.53D-05 CP: 9.84D-01 7.67D-01 9.07D-01 1.05D+00 E= -612.988247663806 Delta-E= -0.000046232970 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.988247663806 IErMin= 5 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 4.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.134D-02-0.177D-01-0.651D-01 0.130D+00 0.952D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.134D-02-0.177D-01-0.650D-01 0.130D+00 0.952D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=4.81D-04 DE=-4.62D-05 OVMax= 6.84D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.26D-05 CP: 9.84D-01 7.67D-01 9.16D-01 1.12D+00 1.11D+00 E= -612.988254327029 Delta-E= -0.000006663224 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.988254327029 IErMin= 6 ErrMin= 4.02D-05 ErrMax= 4.02D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 5.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-03-0.276D-02-0.132D-01-0.392D-01 0.119D+00 0.936D+00 Coeff: 0.348D-03-0.276D-02-0.132D-01-0.392D-01 0.119D+00 0.936D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=2.60D-04 DE=-6.66D-06 OVMax= 2.55D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.988253956934 Delta-E= 0.000000370096 Rises=F Damp=F DIIS: error= 7.89D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.988253956934 IErMin= 1 ErrMin= 7.89D-06 ErrMax= 7.89D-06 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=2.60D-04 DE= 3.70D-07 OVMax= 5.52D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.00D+00 E= -612.988253991342 Delta-E= -0.000000034409 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.988253991342 IErMin= 1 ErrMin= 7.89D-06 ErrMax= 9.08D-06 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D+00 0.894D+00 Coeff: 0.106D+00 0.894D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=2.84D-05 DE=-3.44D-08 OVMax= 3.71D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.50D-07 CP: 1.00D+00 1.18D+00 E= -612.988253998416 Delta-E= -0.000000007074 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.988253998416 IErMin= 3 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D+00-0.185D-01 0.128D+01 Coeff: -0.261D+00-0.185D-01 0.128D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.36D-05 DE=-7.07D-09 OVMax= 2.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.49D+00 1.37D+00 E= -612.988254000710 Delta-E= -0.000000002294 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988254000710 IErMin= 4 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 9.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01-0.213D-01 0.185D+00 0.880D+00 Coeff: -0.436D-01-0.213D-01 0.185D+00 0.880D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=8.97D-08 MaxDP=1.67D-06 DE=-2.29D-09 OVMax= 2.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.46D-08 CP: 1.00D+00 1.51D+00 1.41D+00 1.16D+00 E= -612.988254000749 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.988254000749 IErMin= 5 ErrMin= 9.99D-08 ErrMax= 9.99D-08 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-01 0.471D-02-0.141D+00 0.201D-01 0.109D+01 Coeff: 0.280D-01 0.471D-02-0.141D+00 0.201D-01 0.109D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=4.74D-07 DE=-3.85D-11 OVMax= 7.09D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.51D+00 1.42D+00 1.31D+00 1.23D+00 E= -612.988254000768 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.988254000768 IErMin= 6 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-02 0.175D-02-0.289D-01-0.555D-01 0.152D+00 0.924D+00 Coeff: 0.592D-02 0.175D-02-0.289D-01-0.555D-01 0.152D+00 0.924D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=1.27D-07 DE=-1.89D-11 OVMax= 1.85D-07 SCF Done: E(RHF) = -612.988254001 A.U. after 12 cycles Convg = 0.8710D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126070929277D+02 PE=-1.782274327068D+03 EE= 3.930278995864D+02 Leave Link 502 at Fri Oct 12 14:32:09 2007, MaxMem= 6291456 cpu: 11.0 (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 14:32:09 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= 5.80D-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 14:32:17 2007, MaxMem= 6291456 cpu: 16.6 (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 14:32:18 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 14:32:18 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 14:32:22 2007, MaxMem= 6291456 cpu: 8.0 (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. 15 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 180 with in-core refinement. Isotropic polarizability for W= 0.000000 33.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Oct 12 14:32:37 2007, MaxMem= 6291456 cpu: 28.6 (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 -- -104.80306 -20.56970 -11.29446 -11.29134 -10.53705 Alpha occ. eigenvalues -- -8.00640 -8.00316 -8.00305 -1.38110 -1.13183 Alpha occ. eigenvalues -- -0.99206 -0.84069 -0.72926 -0.66196 -0.60729 Alpha occ. eigenvalues -- -0.59587 -0.53376 -0.51470 -0.45510 -0.42767 Alpha occ. eigenvalues -- -0.42622 Alpha virt. eigenvalues -- 0.20160 0.21806 0.25993 0.29396 0.29868 Alpha virt. eigenvalues -- 0.32507 0.37983 0.39191 0.59269 0.63762 Alpha virt. eigenvalues -- 0.66379 0.66432 0.71463 0.77953 0.78529 Alpha virt. eigenvalues -- 0.82053 0.88301 0.92416 1.03997 1.07791 Alpha virt. eigenvalues -- 1.09323 1.12822 1.14484 1.15824 1.18134 Alpha virt. eigenvalues -- 1.20314 1.22232 1.23633 1.26327 1.32148 Alpha virt. eigenvalues -- 1.39848 1.48081 1.61960 1.66546 1.68127 Alpha virt. eigenvalues -- 1.83073 1.88859 1.93671 2.06137 2.17515 Alpha virt. eigenvalues -- 2.22271 2.27440 2.35874 2.38461 2.40506 Alpha virt. eigenvalues -- 2.43610 2.56558 2.63112 2.72038 2.75333 Alpha virt. eigenvalues -- 2.82736 2.88412 2.93305 2.98953 3.06780 Alpha virt. eigenvalues -- 3.09500 3.20879 3.23957 3.33339 3.62792 Alpha virt. eigenvalues -- 3.65251 3.76210 3.87562 3.89082 4.31887 Alpha virt. eigenvalues -- 4.64385 4.78780 4.96750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.681877 0.332265 -0.060329 -0.034577 -0.038217 0.219475 2 C 0.332265 5.121620 0.201790 0.395912 0.395840 -0.066502 3 Cl -0.060329 0.201790 17.054496 -0.049080 -0.048337 0.005004 4 H -0.034577 0.395912 -0.049080 0.526707 -0.025315 0.001151 5 H -0.038217 0.395840 -0.048337 -0.025315 0.550003 0.002625 6 O 0.219475 -0.066502 0.005004 0.001151 0.002625 8.225382 7 H 0.411076 -0.043761 -0.004328 0.004954 -0.000429 -0.036859 8 H 0.405228 -0.048553 0.005502 -0.003735 -0.000302 -0.040756 9 H -0.024767 0.006092 -0.000538 -0.000159 -0.000171 0.317486 7 8 9 1 C 0.411076 0.405228 -0.024767 2 C -0.043761 -0.048553 0.006092 3 Cl -0.004328 0.005502 -0.000538 4 H 0.004954 -0.003735 -0.000159 5 H -0.000429 -0.000302 -0.000171 6 O -0.036859 -0.040756 0.317486 7 H 0.602630 -0.045448 -0.006144 8 H -0.045448 0.622233 -0.001180 9 H -0.006144 -0.001180 0.365232 Mulliken atomic charges: 1 1 C 0.107970 2 C -0.294703 3 Cl -0.104180 4 H 0.184142 5 H 0.164304 6 O -0.627005 7 H 0.118308 8 H 0.107013 9 H 0.344151 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.333291 2 C 0.053743 3 Cl -0.104180 4 H 0.000000 5 H 0.000000 6 O -0.282854 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.570584 2 C 0.436741 3 Cl -0.389231 4 H -0.024411 5 H -0.037804 6 O -0.687522 7 H -0.068371 8 H -0.098494 9 H 0.298509 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.403719 2 C 0.374525 3 Cl -0.389231 4 H 0.000000 5 H 0.000000 6 O -0.389013 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 691.9608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1496 Y= 1.3047 Z= -2.1522 Tot= 3.3098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2824 YY= -33.8204 ZZ= -31.5757 XY= 0.2739 XZ= -5.6387 YZ= 1.1380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0562 YY= -0.5942 ZZ= 1.6504 XY= 0.2739 XZ= -5.6387 YZ= 1.1380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.9220 YYY= 23.6651 ZZZ= -119.3729 XYY= -24.7980 XXY= 6.7813 XXZ= -40.2214 XZZ= -29.8600 YZZ= 2.3044 YYZ= -36.0307 XYZ= 1.3596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.1544 YYYY= -101.5353 ZZZZ= -536.4469 XXXY= 9.7434 XXXZ= -131.8258 YYYX= 10.2983 YYYZ= -9.0136 ZZZX= -156.0781 ZZZY= -5.2301 XXYY= -61.3083 XXZZ= -133.8416 YYZZ= -96.6053 XXYZ= -2.8012 YYXZ= -49.4602 ZZXY= 0.1065 N-N= 1.636510805531D+02 E-N=-1.782274331424D+03 KE= 6.126070929277D+02 Exact polarizability: 37.521 -0.730 28.105 5.232 1.072 34.265 Approx polarizability: 32.970 -0.458 25.826 3.302 0.156 27.904 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 12 14:32:38 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 14:32:38 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 14:32:38 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 14:32:50 2007, MaxMem= 6291456 cpu: 22.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-8.45704544D-01 5.13327263D-01-8.46728204D-01 Polarizability= 3.75214866D+01-7.29978314D-01 2.81054407D+01 5.23201932D+00 1.07205250D+00 3.42647461D+01 HyperPolar =-5.17117741D+01 1.58398567D+01-1.83449891D+01 3.31150890D+01-9.69542817D+00-2.07492755D+00 9.18612196D+00-3.46685839D+00 3.08755573D+00 -2.86264959D+01 Full mass-weighted force constant matrix: Low frequencies --- -2.6110 -0.0049 -0.0020 -0.0009 3.9738 9.3799 Low frequencies --- 153.0388 199.3350 311.6882 Diagonal vibrational polarizability: 92.2351330 11.2367097 6.7683123 Diagonal vibrational hyperpolarizability: 100.4678699 -14.6529530 -49.3229318 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 -- 153.0388 199.3350 311.6881 Red. masses -- 4.2872 1.1108 2.5535 Frc consts -- 0.0592 0.0260 0.1462 IR Inten -- 0.4827 146.3354 2.9019 Raman Activ -- 1.0485 3.4568 0.7136 Depolar (P) -- 0.7479 0.7282 0.3637 Depolar (U) -- 0.8557 0.8427 0.5334 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.04 -0.01 0.00 -0.01 -0.16 -0.11 -0.05 2 6 0.09 -0.17 -0.04 0.01 0.01 -0.01 0.07 0.12 -0.03 3 17 0.03 0.11 0.13 -0.01 -0.01 0.01 0.04 -0.01 0.11 4 1 0.22 -0.30 -0.17 -0.01 0.03 -0.01 -0.07 0.30 0.19 5 1 -0.10 -0.31 0.03 0.02 0.03 -0.03 0.22 0.28 -0.22 6 8 -0.25 -0.08 -0.20 0.07 0.02 0.01 0.00 -0.02 -0.16 7 1 0.37 -0.13 0.06 -0.06 0.03 -0.04 -0.45 0.01 -0.27 8 1 0.19 0.34 -0.04 -0.03 -0.07 0.02 -0.28 -0.36 0.20 9 1 -0.39 -0.06 -0.24 -0.93 -0.24 -0.23 0.17 0.16 -0.11 4 5 6 A A A Frequencies -- 500.7627 727.5239 942.5414 Red. masses -- 2.5065 4.5567 1.9462 Frc consts -- 0.3703 1.4210 1.0187 IR Inten -- 19.7926 52.7974 12.3780 Raman Activ -- 1.1122 20.3467 3.8003 Depolar (P) -- 0.5629 0.2872 0.4405 Depolar (U) -- 0.7203 0.4462 0.6116 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.11 0.16 0.08 0.00 0.11 0.02 0.06 -0.03 2 6 -0.06 0.05 0.17 0.44 0.01 0.02 -0.04 0.18 0.15 3 17 -0.04 0.01 -0.06 -0.18 0.00 -0.06 0.00 -0.02 -0.01 4 1 -0.27 0.29 0.46 0.36 -0.02 -0.14 0.36 -0.21 -0.25 5 1 0.13 0.30 -0.14 0.25 -0.09 0.01 -0.43 -0.22 0.58 6 8 0.03 -0.04 -0.16 -0.03 0.01 0.02 0.03 -0.11 -0.07 7 1 0.27 -0.13 0.38 -0.21 0.06 -0.27 -0.06 -0.01 -0.29 8 1 0.19 0.09 0.03 -0.10 -0.18 0.60 -0.01 -0.12 -0.04 9 1 -0.13 0.25 -0.18 0.03 0.07 0.03 -0.01 -0.01 -0.08 7 8 9 A A A Frequencies -- 1043.2185 1144.0420 1223.2537 Red. masses -- 1.9912 1.5413 3.3473 Frc consts -- 1.2768 1.1886 2.9511 IR Inten -- 8.6535 1.0066 95.2399 Raman Activ -- 5.2366 4.7203 4.0608 Depolar (P) -- 0.7465 0.3452 0.7052 Depolar (U) -- 0.8549 0.5132 0.8271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 -0.16 -0.11 -0.12 0.03 -0.17 0.22 0.17 2 6 0.11 -0.07 0.15 0.06 0.09 -0.08 0.02 -0.01 -0.13 3 17 -0.03 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 4 1 0.02 0.11 0.45 0.49 -0.09 0.05 -0.27 0.04 -0.40 5 1 0.39 0.05 0.26 -0.23 -0.10 -0.02 0.36 0.05 0.14 6 8 0.03 -0.01 -0.01 0.02 0.03 0.03 0.10 -0.23 -0.05 7 1 0.17 -0.04 0.10 0.30 -0.30 0.31 0.06 0.13 0.41 8 1 0.03 0.27 -0.50 0.08 0.27 -0.35 -0.09 0.43 0.11 9 1 0.09 -0.33 -0.01 -0.11 0.39 0.01 -0.02 0.17 -0.08 10 11 12 A A A Frequencies -- 1278.1260 1381.1458 1413.2331 Red. masses -- 1.0704 1.1243 1.2597 Frc consts -- 1.0302 1.2637 1.4823 IR Inten -- 15.8112 25.1437 55.4369 Raman Activ -- 5.6952 9.4635 11.4836 Depolar (P) -- 0.7181 0.7459 0.6866 Depolar (U) -- 0.8359 0.8545 0.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.03 0.05 0.04 0.00 0.00 -0.10 0.04 2 6 0.00 0.02 -0.02 0.00 -0.01 -0.04 0.00 0.06 -0.04 3 17 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 4 1 0.36 -0.02 0.31 0.19 0.00 0.20 -0.09 -0.04 -0.39 5 1 -0.35 -0.01 -0.37 0.18 0.02 0.12 0.31 0.00 0.46 6 8 0.00 -0.02 -0.03 -0.04 -0.04 0.02 -0.02 0.06 -0.03 7 1 -0.11 0.28 0.35 -0.22 0.37 0.24 0.00 0.08 0.44 8 1 -0.03 0.03 0.10 0.11 -0.53 -0.46 0.03 -0.15 -0.07 9 1 0.13 -0.52 -0.02 -0.11 0.35 0.01 0.13 -0.52 -0.01 13 14 15 A A A Frequencies -- 1466.0214 1592.3156 1612.0726 Red. masses -- 1.2242 1.2519 1.2760 Frc consts -- 1.5502 1.8702 1.9537 IR Inten -- 45.6069 0.8385 15.1656 Raman Activ -- 1.3871 5.3972 7.1964 Depolar (P) -- 0.7270 0.6794 0.6867 Depolar (U) -- 0.8419 0.8091 0.8143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.02 -0.04 -0.13 -0.01 0.03 0.11 2 6 0.09 0.00 0.10 0.04 0.02 -0.02 0.04 -0.01 -0.09 3 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.42 0.03 -0.49 -0.34 0.28 0.15 -0.31 0.37 0.36 5 1 -0.38 -0.02 -0.42 -0.31 -0.29 0.28 -0.31 -0.37 0.30 6 8 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 0.02 -0.02 7 1 -0.02 0.07 0.16 -0.02 0.26 0.44 0.03 -0.20 -0.31 8 1 0.07 -0.19 -0.40 -0.11 0.12 0.38 0.09 -0.14 -0.28 9 1 -0.01 0.00 0.00 -0.07 0.25 0.02 0.05 -0.22 -0.02 16 17 18 A A A Frequencies -- 1652.2571 3152.6500 3213.0007 Red. masses -- 1.0939 1.0659 1.0984 Frc consts -- 1.7595 6.2419 6.6811 IR Inten -- 4.4279 66.3202 45.2865 Raman Activ -- 10.3562 119.2927 76.7157 Depolar (P) -- 0.7151 0.2088 0.5424 Depolar (U) -- 0.8339 0.3454 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.03 0.06 -0.03 0.03 0.07 0.05 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.01 0.03 0.01 0.02 -0.01 0.04 0.08 -0.03 5 1 -0.01 0.02 -0.04 0.03 -0.05 -0.02 0.01 -0.02 -0.01 6 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.60 -0.33 0.19 0.20 0.24 -0.10 -0.55 -0.70 0.32 8 1 -0.22 -0.62 0.25 -0.89 0.14 -0.28 -0.28 0.05 -0.10 9 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 3265.9793 3333.2505 4200.9206 Red. masses -- 1.0599 1.1110 1.0673 Frc consts -- 6.6610 7.2731 11.0971 IR Inten -- 30.8666 10.2873 64.2174 Raman Activ -- 96.8150 58.3809 87.5420 Depolar (P) -- 0.0829 0.7412 0.2995 Depolar (U) -- 0.1531 0.8514 0.4609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.01 0.04 0.01 0.10 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 0.27 0.52 -0.22 -0.35 -0.64 0.28 0.00 0.00 0.00 5 1 0.34 -0.64 -0.28 0.28 -0.51 -0.23 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 7 1 0.03 0.03 -0.02 -0.04 -0.04 0.02 0.00 0.00 0.00 8 1 0.08 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.04 -0.97 ------------------- - 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 -- 131.67066 544.28467 619.56544 X 0.45935 0.78824 0.40947 Y 0.25410 -0.55833 0.78974 Z 0.85113 -0.25872 -0.45677 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.65781 0.15913 0.13980 Rotational constants (GHZ): 13.70648 3.31580 2.91291 Zero-point vibrational energy 202207.0 (Joules/Mol) 48.32864 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.19 286.80 448.45 720.48 1046.74 (Kelvin) 1356.11 1500.96 1646.02 1759.99 1838.94 1987.16 2033.32 2109.28 2290.98 2319.41 2377.23 4535.95 4622.79 4699.01 4795.80 6044.18 Zero-point correction= 0.077017 (Hartree/Particle) Thermal correction to Energy= 0.081936 Thermal correction to Enthalpy= 0.082880 Thermal correction to Gibbs Free Energy= 0.048767 Sum of electronic and zero-point Energies= -612.911237 Sum of electronic and thermal Energies= -612.906318 Sum of electronic and thermal Enthalpies= -612.905374 Sum of electronic and thermal Free Energies= -612.939487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.415 15.196 71.797 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.299 Vibrational 49.638 9.234 7.445 Vibration 1 0.619 1.899 2.634 Vibration 2 0.637 1.841 2.139 Vibration 3 0.700 1.651 1.353 Vibration 4 0.856 1.248 0.656 Q Log10(Q) Ln(Q) Total Bot 0.370677D-22 -22.431004 -51.649295 Total V=0 0.986497D+13 12.994096 29.920011 Vib (Bot) 0.174717D-34 -34.757665 -80.032481 Vib (Bot) 1 0.132378D+01 0.121815 0.280490 Vib (Bot) 2 0.100056D+01 0.000242 0.000557 Vib (Bot) 3 0.606078D+00 -0.217472 -0.500747 Vib (Bot) 4 0.327983D+00 -0.484148 -1.114792 Vib (V=0) 0.464980D+01 0.667434 1.536825 Vib (V=0) 1 0.191506D+01 0.282182 0.649748 Vib (V=0) 2 0.161853D+01 0.209121 0.481520 Vib (V=0) 3 0.128570D+01 0.109141 0.251306 Vib (V=0) 4 0.109797D+01 0.040592 0.093467 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281264D+08 7.449114 17.152218 Rotational 0.754306D+05 4.877548 11.230968 2-ClEtOH IR Spectrum 4 3 33 3 111 1 11 1 1 1 1 2 3 22 1 665 4 43 2 2 1 0 9 7 5 3 1 1 0 3 61 5 519 6 18 7 2 4 4 4 2 0 1 9 5 1 3 63 3 222 6 31 8 3 4 3 3 8 1 2 9 3 X X XX X XXX X XX X X X X X X X X X X X XX X X X XX X X X X X X X XX X X XX 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 2-ClEtOH Raman Spectrum 4 3 33 3 111 1 11 1 1 1 1 2 3 22 1 665 4 43 2 2 1 0 9 7 5 3 1 1 0 3 61 5 519 6 18 7 2 4 4 4 2 0 1 9 5 1 3 63 3 222 6 31 8 3 4 3 3 8 1 2 9 3 X X XX X XXX X XX X X X X X X X X X X X X XX X X XX X X X XX X X X X XX X X X XX X X X XX X X X XX X X X XX X X X XX X X X XX X X XX X X XX X X XX 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 0.000011931 -0.000208299 -0.000041485 2 6 0.000331902 0.000000620 0.000028224 3 17 -0.000117910 -0.000011906 0.000002404 4 1 -0.000046386 -0.000020862 0.000013219 5 1 -0.000064582 0.000006304 -0.000009686 6 8 -0.000057401 0.000145428 0.000059682 7 1 0.000003116 0.000055551 -0.000022847 8 1 -0.000050126 0.000028874 -0.000055311 9 1 -0.000010544 0.000004290 0.000025800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331902 RMS 0.000089473 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000034( 1) 3 Cl 2 -0.000108( 2) 1 0.000159( 9) 4 H 2 0.000043( 3) 1 -0.000004( 10) 3 -0.000058( 16) 0 5 H 2 0.000031( 4) 1 -0.000045( 11) 3 0.000102( 17) 0 6 O 1 -0.000183( 5) 2 -0.000078( 12) 3 0.000007( 18) 0 7 H 1 0.000051( 6) 6 0.000049( 13) 2 0.000040( 19) 0 8 H 1 0.000068( 7) 6 -0.000001( 14) 2 -0.000080( 20) 0 9 H 6 -0.000027( 8) 1 -0.000012( 15) 2 -0.000005( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000182777 RMS 0.000073944 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.665359D+00 2 0.255929D-01 0.629798D+00 3 -0.137826D-01 -0.321286D-01 0.607122D+00 4 -0.817222D-01 -0.498749D-02 -0.115279D-02 0.446611D+00 5 -0.563851D-02 -0.971573D-01 0.217886D-01 -0.160029D-02 0.688972D+00 6 0.846633D-02 0.418466D-02 -0.246727D+00 -0.833400D-01 0.629685D-03 7 -0.217220D-01 0.271173D-02 -0.650181D-02 -0.136999D+00 -0.361920D-03 8 0.187125D-02 -0.280026D-03 0.376276D-03 0.588862D-03 -0.426270D-01 9 -0.403784D-01 0.209226D-02 -0.118030D-01 -0.316569D-01 -0.328692D-03 10 0.270423D-02 -0.468551D-04 0.457462D-03 -0.111948D+00 -0.112504D+00 11 0.874289D-03 0.127524D-02 -0.181264D-02 -0.112815D+00 -0.269871D+00 12 0.192210D-01 0.347764D-01 -0.129926D-01 0.511386D-01 0.856588D-01 13 0.432377D-03 0.140055D-03 0.224713D-04 -0.109428D+00 0.110720D+00 14 -0.148480D-02 0.193717D-02 0.291030D-02 0.109097D+00 -0.267632D+00 15 0.162928D-01 -0.327002D-01 -0.347403D-02 0.512054D-01 -0.847257D-01 16 -0.102666D+00 0.748372D-01 0.237307D-01 -0.366044D-02 0.801182D-02 17 0.581417D-01 -0.270022D+00 -0.207342D-01 0.627672D-02 -0.679472D-02 18 0.325934D-01 -0.685401D-01 -0.128363D+00 0.221456D-01 -0.533183D-01 19 -0.164232D+00 -0.120957D+00 0.602251D-01 -0.469874D-03 0.808050D-03 20 -0.113376D+00 -0.201910D+00 0.673718D-01 -0.111208D-02 0.232712D-02 21 0.544805D-01 0.692629D-01 -0.985384D-01 0.250664D-01 0.308677D-01 22 -0.293741D+00 0.253134D-01 -0.771865D-01 -0.225637D-02 -0.792236D-03 23 0.230978D-01 -0.641837D-01 0.112178D-01 0.122786D-02 0.989174D-03 24 -0.769135D-01 0.147016D-01 -0.937904D-01 -0.348336D-01 0.291005D-02 25 -0.441296D-02 -0.260438D-02 0.141879D-01 -0.126826D-03 0.135741D-02 26 0.109215D-01 0.542255D-03 -0.489893D-01 0.332416D-02 -0.820718D-02 27 0.205749D-04 0.835098D-02 -0.114333D-01 0.142731D-02 -0.348213D-02 6 7 8 9 10 6 0.538877D+00 7 -0.338430D-01 0.208338D+00 8 0.473287D-03 -0.107134D-02 0.275484D-01 9 -0.510852D-01 0.719369D-01 -0.333158D-03 0.621377D-01 10 0.540030D-01 -0.290217D-01 -0.203557D-01 0.649972D-04 0.125826D+00 11 0.887887D-01 0.393671D-02 0.623018D-02 -0.146867D-02 0.119438D+00 12 -0.970650D-01 -0.140604D-01 -0.989830D-02 0.216924D-02 -0.471788D-01 13 0.545831D-01 -0.287103D-01 0.199711D-01 0.454627D-03 0.110967D-01 14 -0.879549D-01 -0.334744D-02 0.621825D-02 0.154608D-02 0.135018D-01 15 -0.100842D+00 -0.141025D-01 0.100441D-01 0.235525D-02 -0.703338D-02 16 0.348913D-02 0.381333D-02 -0.229466D-02 -0.321459D-03 -0.132723D-03 17 -0.680075D-02 -0.194946D-02 0.132750D-02 -0.379413D-03 -0.289953D-03 18 -0.199785D-01 0.310304D-04 -0.797418D-03 0.927850D-03 -0.583095D-03 19 -0.340144D-02 0.206556D-02 0.111571D-02 -0.281555D-03 0.116035D-02 20 0.332863D-03 0.755890D-03 0.389781D-03 -0.411911D-03 -0.462245D-03 21 -0.140372D-01 0.226054D-03 -0.407342D-03 0.246771D-02 -0.485279D-03 22 0.240588D-03 0.252037D-02 0.121098D-03 0.151043D-03 0.377538D-03 23 0.228879D-02 -0.568235D-03 0.107235D-02 -0.118072D-02 0.475004D-03 24 -0.937189D-02 -0.390735D-02 0.426974D-03 -0.768972D-02 0.899571D-03 25 -0.197709D-03 -0.284307D-03 0.537298D-04 0.308259D-04 -0.621856D-04 26 -0.194233D-02 -0.105931D-03 0.120560D-03 0.464225D-03 0.243912D-03 27 0.229065D-03 0.221180D-03 0.115613D-03 0.520105D-03 -0.144441D-03 11 12 13 14 15 11 0.280053D+00 12 -0.967682D-01 0.102699D+00 13 -0.128477D-01 -0.689253D-02 0.124385D+00 14 -0.202319D-01 -0.118888D-01 -0.117292D+00 0.277687D+00 15 0.113833D-01 0.688555D-02 -0.471967D-01 0.967444D-01 0.104239D+00 16 0.259782D-03 -0.107371D-02 0.128458D-02 0.879213D-04 0.117755D-02 17 0.155457D-02 -0.870209D-03 -0.179583D-03 0.987149D-03 0.408690D-03 18 0.217019D-03 0.437099D-02 -0.536137D-03 -0.851140D-04 -0.106971D-01 19 0.842895D-03 -0.305900D-03 -0.212594D-03 -0.857334D-04 0.391835D-03 20 0.900443D-03 -0.781305D-03 0.163083D-03 0.299714D-03 0.112669D-02 21 -0.824075D-03 -0.790503D-02 -0.299857D-03 -0.714753D-03 0.901931D-03 22 0.257451D-03 -0.542531D-03 0.755604D-03 -0.422616D-03 -0.934950D-03 23 -0.741244D-04 -0.463409D-03 -0.737162D-03 0.329133D-03 -0.814304D-04 24 0.585490D-03 0.133114D-02 0.114589D-03 -0.792099D-03 0.122060D-02 25 0.539139D-04 -0.305676D-03 0.396938D-03 -0.542685D-04 0.200054D-03 26 0.163091D-03 0.234934D-03 0.630795D-04 0.405384D-03 -0.219979D-02 27 -0.100896D-03 0.507119D-03 -0.249497D-03 0.234840D-03 -0.590145D-03 16 17 18 19 20 16 0.129239D+00 17 -0.107579D+00 0.390143D+00 18 -0.179208D+00 0.433273D-01 0.730065D+00 19 0.140987D-01 0.178914D-01 -0.595487D-02 0.165816D+00 20 -0.122955D-01 -0.431356D-01 0.351429D-02 0.125756D+00 0.233355D+00 21 -0.629846D-02 -0.178137D-01 0.702858D-02 -0.631678D-01 -0.716082D-01 22 -0.742294D-02 0.170428D-01 0.383101D-02 -0.195379D-01 0.914842D-03 23 0.431224D-01 -0.214221D-01 0.331429D-02 -0.241284D-01 0.658696D-02 24 0.167391D-01 -0.944712D-02 0.823271D-02 0.136614D-01 -0.130507D-02 25 -0.345545D-01 0.106451D-01 0.127681D+00 0.131100D-02 -0.344235D-03 26 -0.415040D-02 -0.526383D-01 0.723680D-01 -0.124368D-02 0.118709D-02 27 0.141765D+00 0.123095D-01 -0.591586D+00 -0.116680D-02 0.176090D-02 21 22 23 24 25 21 0.100963D+00 22 -0.827474D-02 0.320013D+00 23 -0.865765D-02 -0.427738D-01 0.765012D-01 24 0.705230D-02 0.834335D-01 -0.762025D-02 0.923310D-01 25 -0.124686D-02 -0.708457D-03 0.284504D-03 0.806371D-03 0.384413D-01 26 -0.104840D-03 0.339129D-03 0.201057D-03 0.540402D-03 -0.939176D-02 27 0.206689D-02 -0.717429D-03 0.118254D-02 0.684251D-03 -0.141156D+00 26 27 26 0.582260D-01 27 -0.203713D-01 0.599602D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.332790D+00 2 0.150972D-01 0.237798D+00 3 0.359781D-02 0.549714D-02 0.385860D+00 4 0.274929D-02 0.568111D-02 0.241748D-02 0.382591D+00 5 0.188080D-01 0.243591D-02 0.590509D-03 0.548083D-03 0.433085D+00 6 0.442590D-02 0.104735D-02 -0.725898D-03 0.563283D-03 0.157705D-01 7 0.544246D-02 -0.459360D-03 0.612130D-03 0.113410D-02 0.200005D-01 8 -0.865761D-03 -0.444082D-03 -0.351381D-03 -0.151265D-03 -0.482413D-02 9 0.360631D-01 -0.291538D-03 -0.576449D-03 -0.981283D-03 -0.571709D-02 10 0.292272D-01 -0.306761D-01 0.466656D-02 -0.108793D-01 -0.362391D-02 11 0.254471D-01 -0.308671D-01 -0.992748D-02 0.562062D-02 0.119771D-01 12 0.143004D-01 -0.105284D-01 -0.876323D-02 0.903734D-02 0.753449D-01 13 -0.137926D-01 -0.274885D-03 -0.134175D-02 0.440827D-03 0.617630D-01 14 -0.127549D-01 -0.791957D-02 -0.999810D-03 0.773915D-03 0.674418D-01 15 0.580167D-02 -0.240887D-03 0.231878D-03 0.740293D-03 0.471824D-01 16 -0.204488D-02 -0.476464D-01 0.951570D-02 0.120951D-01 0.171738D-02 17 -0.139756D-03 0.463773D-01 -0.108726D-01 -0.998059D-02 -0.325495D-03 18 -0.128855D-02 -0.476110D-02 0.102958D-02 0.642520D-03 -0.423793D-02 19 0.326388D-01 -0.368975D-02 0.421501D-02 0.103368D-03 -0.311503D-02 20 -0.231009D-01 -0.112778D-01 -0.482987D-04 -0.240610D-03 0.380520D-02 21 -0.167209D-02 -0.206597D-03 -0.138454D-03 -0.410417D-03 -0.252139D-02 6 7 8 9 10 6 0.364235D+00 7 0.488403D-02 0.353927D+00 8 0.254777D-03 -0.563845D-03 0.633505D+00 9 -0.622313D-02 0.779506D-02 -0.113457D-02 0.374600D+00 10 0.470581D-02 -0.386362D-03 -0.933610D-03 0.545269D-01 0.257549D+00 11 0.123108D-02 0.221544D-03 0.124904D-02 0.563593D-01 0.471301D-01 12 -0.585951D-02 -0.696436D-02 0.707442D-02 -0.172268D-01 -0.352614D-01 13 -0.707675D-02 -0.715276D-02 -0.625368D-02 0.853461D-02 -0.175459D-01 14 -0.673236D-02 -0.846124D-02 -0.239672D-02 -0.235947D-01 0.163155D-02 15 0.531479D-04 0.100764D-02 0.160823D-01 -0.247631D-02 -0.133466D-02 16 -0.538822D-03 -0.507815D-03 0.120105D-03 0.715728D-01 0.177930D-01 17 -0.558844D-03 0.807674D-03 -0.351983D-03 -0.724366D-01 0.572880D-01 18 0.223972D-02 0.104176D-03 -0.529747D-03 0.162395D-03 0.578328D-02 19 -0.227612D-02 -0.178470D-01 0.174279D-02 -0.786601D-02 0.237648D-01 20 0.169721D-01 0.586451D-03 -0.215956D-03 -0.264362D-01 0.630450D-02 21 0.150273D-02 0.800175D-03 0.215617D-02 0.192894D-02 -0.293815D-03 11 12 13 14 15 11 0.261447D+00 12 0.488903D-01 0.402121D+00 13 0.391161D-02 0.497365D-01 0.312316D+00 14 0.155692D-02 0.471319D-01 0.429406D-01 0.312997D+00 15 0.783521D-02 0.325436D-01 -0.647581D-02 -0.849142D-03 0.193949D+00 16 -0.580222D-01 0.264711D-02 -0.358103D-02 0.249163D-02 -0.514354D-03 17 -0.165807D-01 -0.139534D-02 -0.103673D-03 0.218734D-02 0.545078D-03 18 -0.482899D-02 0.145757D-01 -0.745780D-02 0.121060D-01 -0.528523D-03 19 -0.368588D-02 -0.695831D-01 -0.647146D-02 0.512655D-01 -0.281748D-02 20 0.595404D-02 0.593488D-01 -0.522770D-01 0.731314D-02 -0.895870D-04 21 -0.158023D-02 -0.564989D-02 -0.159472D-02 0.343847D-02 -0.388905D-02 16 17 18 19 20 16 0.222255D+00 17 -0.893517D-01 0.222459D+00 18 0.822997D-02 0.105388D-01 0.417862D-01 19 -0.146135D-02 -0.235996D-02 -0.556409D-02 0.224717D+00 20 0.569375D-03 0.683883D-03 0.382109D-03 -0.990406D-01 0.226948D+00 21 -0.186230D-03 -0.109285D-02 -0.712760D-03 0.774529D-03 0.283004D-02 21 21 0.430441D-02 Leave Link 716 at Fri Oct 12 14:32:50 2007, MaxMem= 6291456 cpu: 0.1 (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 --- 0.00397 0.03761 0.08240 0.10372 0.13646 Eigenvalues --- 0.17216 0.20913 0.24440 0.25482 0.29655 Eigenvalues --- 0.30828 0.31419 0.35616 0.36830 0.38000 Eigenvalues --- 0.38739 0.39671 0.42851 0.48573 0.58020 Eigenvalues --- 0.63457 Angle between quadratic step and forces= 54.05 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.85685 0.00003 0.00000 0.00012 0.00012 2.85698 B2 3.38742 -0.00011 0.00000 -0.00081 -0.00081 3.38661 B3 2.03921 0.00004 0.00000 0.00015 0.00015 2.03935 B4 2.04077 0.00003 0.00000 0.00012 0.00012 2.04089 B5 2.63659 -0.00018 0.00000 -0.00047 -0.00047 2.63612 B6 2.05316 0.00005 0.00000 0.00020 0.00020 2.05335 B7 2.06078 0.00007 0.00000 0.00021 0.00021 2.06099 B8 1.78033 -0.00003 0.00000 -0.00004 -0.00004 1.78029 A1 1.95984 0.00016 0.00000 0.00075 0.00075 1.96059 A2 1.92652 0.00000 0.00000 -0.00036 -0.00036 1.92615 A3 1.93070 -0.00005 0.00000 -0.00040 -0.00040 1.93030 A4 1.89969 -0.00008 0.00000 -0.00010 -0.00010 1.89959 A5 1.95168 0.00005 0.00000 0.00018 0.00018 1.95186 A6 1.93667 0.00000 0.00000 0.00015 0.00015 1.93682 A7 1.92528 -0.00001 0.00000 0.00006 0.00006 1.92534 D1 -2.08031 -0.00006 0.00000 -0.00045 -0.00045 -2.08076 D2 2.07878 0.00010 0.00000 0.00076 0.00076 2.07955 D3 1.21959 0.00001 0.00000 -0.00009 -0.00009 1.21950 D4 2.11897 0.00004 0.00000 0.00010 0.00010 2.11907 D5 -2.05813 -0.00008 0.00000 -0.00015 -0.00015 -2.05828 D6 -2.89812 0.00000 0.00000 -0.00186 -0.00186 -2.89997 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-2.478302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 14:32:50 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l9999.exe) 1\1\GINC-TOLKIEN\Freq\RHF\6-31G(d,p)\C2H5Cl1O1\PMOUSAW\12-Oct-2007\1\\ #p freq hf/6-31g(d,p) nosymm geom=connectivity\\2-ClEtOH\\0,1\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\\B1=1.511782 27\B2=1.79254376\B3=1.07910199\B4=1.07993001\B5=1.39522176\B6=1.086483 15\B7=1.09051824\B8=0.9421106\A1=112.29037811\A2=110.38120464\A3=110.6 2102915\A4=108.84428156\A5=111.82301481\A6=110.96282132\A7=110.3106916 4\D1=-119.19289591\D2=119.10558145\D3=69.87718708\D4=121.40828568\D5=- 117.92232704\D6=-166.04980774\\Version=AM64L-G03RevD.01\HF=-612.988254 \RMSD=8.710e-09\RMSF=8.947e-05\ZeroPoint=0.0770166\Thermal=0.0819356\D ipole=-0.8457045,0.5133273,-0.8467282\DipoleDeriv=0.4309774,-0.1240624 ,-0.1195762,-0.1226543,0.7723757,0.2152759,-0.0499351,0.2209452,0.5083 976,0.846766,-0.010476,0.3543445,-0.014842,0.1969809,0.0402589,0.30573 36,-0.0260807,0.2664748,-0.6165329,0.0081844,-0.2545174,-0.0041245,-0. 199135,0.0088269,-0.1770156,0.0114865,-0.3520257,-0.0832923,-0.0562318 ,-0.042598,-0.0648013,-0.0079827,0.0512543,-0.0318477,0.0279031,0.0180 42,-0.0901332,0.0645083,-0.0344139,0.0827237,-0.0360581,-0.0541806,-0. 0323227,-0.032115,0.0127788,-0.6115985,0.1186734,0.084462,0.1256583,-0 .8750528,-0.3138055,0.0309775,-0.2636124,-0.5759157,-0.0401732,-0.0886 686,0.0789758,-0.051131,-0.1340783,0.0185503,0.0375021,0.0349368,-0.03 08616,-0.2014458,0.0740838,-0.062446,0.0407286,-0.0220141,-0.0314327,- 0.1095969,-0.0078437,-0.072021,0.3654325,0.0139889,-0.0042308,0.008442 5,0.3049645,0.0652525,0.0265048,0.0343802,0.2251307\Polar=37.5214866,- 0.7299783,28.1054407,5.2320193,1.0720525,34.2647461\PolarDeriv=5.81171 03,-1.9798791,-2.5700136,4.007497,0.2167507,0.4988076,-3.1385464,-2.79 64775,-0.9090638,-0.7020187,3.4607532,-0.1235877,2.2637447,0.3098353,1 .1294511,0.1830168,-0.9666748,-3.4740437,-7.1189915,0.3499179,4.150611 4,-6.3330625,-0.0729661,-1.5170575,0.1531814,3.0425141,-0.0772195,0.11 10204,-3.1906964,0.6921658,-3.7247371,0.2082607,-1.7956206,-1.7703463, 0.247056,1.6907211,13.7147439,-0.0642351,-0.0669969,5.5629465,0.078302 7,2.2895752,-0.0986606,4.2297472,-0.0238151,-0.0681402,2.5418949,-0.18 63688,2.0344892,0.0042661,0.1715323,5.3361781,0.0199679,5.1142792,-3.0 613702,-2.6019705,-1.7086808,1.6324252,0.3487735,-0.5736164,-2.0010701 ,-2.8950168,-4.5891393,0.4923894,1.7586212,-1.3904534,0.9975383,0.3960 769,1.0844297,-1.4412645,-1.8031642,1.2352432,-3.0147561,2.6197453,-1. 708033,1.6490319,-0.4743278,-0.4780401,2.0393595,-2.9639312,4.836849,- 0.4323449,1.7809033,1.155727,0.9857995,-0.4975382,1.0599908,-1.4364818 ,1.9362541,1.3224534,0.1922687,-1.5711355,0.7253946,-0.1062718,0.16310 91,-0.7026656,0.6036885,1.2752186,-5.4416764,0.8938313,-2.0099666,-1.4 389828,0.4452647,-0.6281538,0.5617589,-0.8963969,-0.1071395,5.8854443, 1.6208823,2.1176694,1.6647571,-1.6403146,-0.7133477,1.0893144,1.071663 5,2.0844621,5.5202843,-0.4271093,-1.9873577,1.1174903,-0.8766688,-0.30 48574,-0.769754,1.1364339,2.0704901,-1.5719892,-8.8343324,1.5490753,-0 .608138,-3.1371722,0.0943873,-1.8910948,1.3050852,-2.1274518,1.0733661 ,0.2699442,-1.2313838,0.0004616,-1.7045248,0.033458,-0.4242574,-2.7366 047,0.6927467,-1.7239664,0.689845,-0.4191878,0.1210993,-1.6350795,0.35 93183,1.2847773,0.0652991,0.1509353,-0.3895854,-0.1375722,-1.1227681,0 .173548,-0.4209056,0.4786524,-1.0175307,1.6254655,-2.0895363,-8.478142 \HyperPolar=-51.7117741,15.8398567,-18.3449891,33.115089,-9.6954282,-2 .0749276,9.186122,-3.4668584,3.0875557,-28.6264959\PG=C01 [X(C2H5Cl1O1 )]\NImag=0\\0.66535865,0.02559294,0.62979834,-0.01378262,-0.03212862,0 .60712212,-0.08172216,-0.00498749,-0.00115279,0.44661096,-0.00563851,- 0.09715730,0.02178861,-0.00160029,0.68897232,0.00846633,0.00418466,-0. 24672722,-0.08333995,0.00062969,0.53887736,-0.02172196,0.00271173,-0.0 0650181,-0.13699933,-0.00036192,-0.03384302,0.20833829,0.00187125,-0.0 0028003,0.00037628,0.00058886,-0.04262699,0.00047329,-0.00107134,0.027 54840,-0.04037844,0.00209226,-0.01180295,-0.03165693,-0.00032869,-0.05 108519,0.07193689,-0.00033316,0.06213771,0.00270423,-0.00004686,0.0004 5746,-0.11194801,-0.11250384,0.05400300,-0.02902167,-0.02035574,0.0000 6500,0.12582575,0.00087429,0.00127524,-0.00181264,-0.11281524,-0.26987 080,0.08878870,0.00393671,0.00623018,-0.00146867,0.11943793,0.28005326 ,0.01922099,0.03477644,-0.01299256,0.05113861,0.08565879,-0.09706496,- 0.01406042,-0.00989830,0.00216924,-0.04717884,-0.09676818,0.10269851,0 .00043238,0.00014005,0.00002247,-0.10942795,0.11071952,0.05458308,-0.0 2871029,0.01997109,0.00045463,0.01109672,-0.01284773,-0.00689253,0.124 38462,-0.00148480,0.00193717,0.00291030,0.10909750,-0.26763162,-0.0879 5491,-0.00334744,0.00621825,0.00154608,0.01350179,-0.02023186,-0.01188 876,-0.11729235,0.27768668,0.01629283,-0.03270018,-0.00347403,0.051205 35,-0.08472571,-0.10084153,-0.01410254,0.01004407,0.00235525,-0.007033 38,0.01138325,0.00688555,-0.04719675,0.09674441,0.10423945,-0.10266552 ,0.07483723,0.02373072,-0.00366044,0.00801182,0.00348913,0.00381333,-0 .00229466,-0.00032146,-0.00013272,0.00025978,-0.00107371,0.00128458,0. 00008792,0.00117755,0.12923949,0.05814167,-0.27002193,-0.02073422,0.00 627672,-0.00679472,-0.00680075,-0.00194946,0.00132750,-0.00037941,-0.0 0028995,0.00155457,-0.00087021,-0.00017958,0.00098715,0.00040869,-0.10 757861,0.39014342,0.03259337,-0.06854007,-0.12836317,0.02214557,-0.053 31831,-0.01997847,0.00003103,-0.00079742,0.00092785,-0.00058309,0.0002 1702,0.00437099,-0.00053614,-0.00008511,-0.01069707,-0.17920809,0.0433 2729,0.73006500,-0.16423167,-0.12095660,0.06022515,-0.00046987,0.00080 805,-0.00340144,0.00206556,0.00111571,-0.00028155,0.00116035,0.0008429 0,-0.00030590,-0.00021259,-0.00008573,0.00039184,0.01409869,0.01789135 ,-0.00595487,0.16581648,-0.11337610,-0.20191009,0.06737176,-0.00111208 ,0.00232712,0.00033286,0.00075589,0.00038978,-0.00041191,-0.00046224,0 .00090044,-0.00078131,0.00016308,0.00029971,0.00112669,-0.01229553,-0. 04313564,0.00351429,0.12575637,0.23335461,0.05448050,0.06926289,-0.098 53844,0.02506642,0.03086771,-0.01403716,0.00022605,-0.00040734,0.00246 771,-0.00048528,-0.00082408,-0.00790503,-0.00029986,-0.00071475,0.0009 0193,-0.00629846,-0.01781373,0.00702858,-0.06316778,-0.07160821,0.1009 6323,-0.29374099,0.02531338,-0.07718647,-0.00225637,-0.00079224,0.0002 4059,0.00252037,0.00012110,0.00015104,0.00037754,0.00025745,-0.0005425 3,0.00075560,-0.00042262,-0.00093495,-0.00742294,0.01704277,0.00383101 ,-0.01953793,0.00091484,-0.00827474,0.32001317,0.02309778,-0.06418366, 0.01121784,0.00122786,0.00098917,0.00228879,-0.00056823,0.00107235,-0. 00118072,0.00047500,-0.00007412,-0.00046341,-0.00073716,0.00032913,-0. 00008143,0.04312244,-0.02142209,0.00331429,-0.02412837,0.00658696,-0.0 0865765,-0.04277382,0.07650120,-0.07691355,0.01470163,-0.09379040,-0.0 3483359,0.00291005,-0.00937189,-0.00390735,0.00042697,-0.00768972,0.00 089957,0.00058549,0.00133114,0.00011459,-0.00079210,0.00122060,0.01673 911,-0.00944712,0.00823271,0.01366137,-0.00130507,0.00705230,0.0834334 7,-0.00762025,0.09233101,-0.00441296,-0.00260438,0.01418789,-0.0001268 3,0.00135741,-0.00019771,-0.00028431,0.00005373,0.00003083,-0.00006219 ,0.00005391,-0.00030568,0.00039694,-0.00005427,0.00020005,-0.03455447, 0.01064510,0.12768121,0.00131100,-0.00034423,-0.00124686,-0.00070846,0 .00028450,0.00080637,0.03844127,0.01092149,0.00054225,-0.04898931,0.00 332416,-0.00820718,-0.00194233,-0.00010593,0.00012056,0.00046422,0.000 24391,0.00016309,0.00023493,0.00006308,0.00040538,-0.00219979,-0.00415 040,-0.05263826,0.07236803,-0.00124368,0.00118709,-0.00010484,0.000339 13,0.00020106,0.00054040,-0.00939176,0.05822600,0.00002057,0.00835098, -0.01143335,0.00142731,-0.00348213,0.00022906,0.00022118,0.00011561,0. 00052010,-0.00014444,-0.00010090,0.00050712,-0.00024950,0.00023484,-0. 00059014,0.14176521,0.01230947,-0.59158642,-0.00116680,0.00176090,0.00 206689,-0.00071743,0.00118254,0.00068425,-0.14115611,-0.02037132,0.599 60248\\-0.00001193,0.00020830,0.00004149,-0.00033190,-0.00000062,-0.00 002822,0.00011791,0.00001191,-0.00000240,0.00004639,0.00002086,-0.0000 1322,0.00006458,-0.00000630,0.00000969,0.00005740,-0.00014543,-0.00005 968,-0.00000312,-0.00005555,0.00002285,0.00005013,-0.00002887,0.000055 31,0.00001054,-0.00000429,-0.00002580\\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 12 14:32:52 2007.