Entering Gaussian System, Link 0=g03 Input=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-7-v.com Output=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-7-v.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-17759.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 17761. 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=7-v-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 14:11:30 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 1.52125 B2 1.79293 B3 1.0788 B4 1.08072 B5 1.39848 B6 1.08153 B7 1.0863 B8 0.94287 A1 110.68546 A2 110.77992 A3 111.54698 A4 110.0695 A5 107.16454 A6 111.85827 A7 110.26988 D1 -119.15148 D2 118.8935 D3 178.58344 D4 119.26427 D5 -122.73475 D6 78.89955 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 14:11:31 2007, MaxMem= 6291456 cpu: 1.1 (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 1.5213 calculate D2E/DX2 analytically ! ! B2 1.7929 calculate D2E/DX2 analytically ! ! B3 1.0788 calculate D2E/DX2 analytically ! ! B4 1.0807 calculate D2E/DX2 analytically ! ! B5 1.3985 calculate D2E/DX2 analytically ! ! B6 1.0815 calculate D2E/DX2 analytically ! ! B7 1.0863 calculate D2E/DX2 analytically ! ! B8 0.9429 calculate D2E/DX2 analytically ! ! A1 110.6855 calculate D2E/DX2 analytically ! ! A2 110.7799 calculate D2E/DX2 analytically ! ! A3 111.547 calculate D2E/DX2 analytically ! ! A4 110.0695 calculate D2E/DX2 analytically ! ! A5 107.1645 calculate D2E/DX2 analytically ! ! A6 111.8583 calculate D2E/DX2 analytically ! ! A7 110.2699 calculate D2E/DX2 analytically ! ! D1 -119.1515 calculate D2E/DX2 analytically ! ! D2 118.8935 calculate D2E/DX2 analytically ! ! D3 178.5834 calculate D2E/DX2 analytically ! ! D4 119.2643 calculate D2E/DX2 analytically ! ! D5 -122.7348 calculate D2E/DX2 analytically ! ! D6 78.8996 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 14:11:32 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 1.521252 3 17 0 1.677351 0.000000 2.154584 4 1 0 -0.491320 -0.880865 1.903987 5 1 0 -0.485693 0.880067 1.918161 6 8 0 -1.313157 -0.032473 -0.479901 7 1 0 0.495281 -0.889501 -0.364942 8 1 0 0.545829 0.861838 -0.373292 9 1 0 -1.699752 0.826164 -0.432046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521252 0.000000 3 Cl 2.730520 1.792935 0.000000 4 H 2.154643 1.078797 2.354114 0.000000 5 H 2.165585 1.080719 2.347163 1.760998 0.000000 6 O 1.398478 2.393752 3.985561 2.660471 2.695947 7 H 1.081526 2.143418 2.921731 2.474166 3.050613 8 H 1.086297 2.151742 2.900562 3.049376 2.512992 9 H 1.938651 2.717918 4.333362 3.135491 2.645812 6 7 8 9 6 O 0.000000 7 H 2.004535 0.000000 8 H 2.065669 1.752089 0.000000 9 H 0.942869 2.786786 2.246633 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): 29.3540418 2.4343466 2.3265926 Leave Link 202 at Fri Oct 12 14:11:32 2007, MaxMem= 6291456 cpu: 0.2 (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 159.5605124426 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 14:11:32 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 14:11:33 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 14:11:33 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= -612.805630253455 Leave Link 401 at Fri Oct 12 14:11:33 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= -612.817185664995 DIIS: error= 9.62D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.817185664995 IErMin= 1 ErrMin= 9.62D-02 ErrMax= 9.62D-02 EMaxC= 1.00D-01 BMatC= 3.07D-01 BMatP= 3.07D-01 IDIUse=3 WtCom= 3.76D-02 WtEn= 9.62D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 GapD= 0.711 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.73D-03 MaxDP=9.97D-02 OVMax= 1.02D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.66D-03 CP: 9.79D-01 E= -612.958494850526 Delta-E= -0.141309185531 Rises=F Damp=F DIIS: error= 1.24D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.958494850526 IErMin= 2 ErrMin= 1.24D-02 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 3.90D-02 BMatP= 3.07D-01 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 Coeff-Com: 0.196D+00 0.804D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.172D+00 0.828D+00 Gap= 0.662 Goal= None Shift= 0.000 RMSDP=2.32D-03 MaxDP=3.96D-02 DE=-1.41D-01 OVMax= 4.21D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.61D-03 CP: 9.85D-01 7.08D-01 E= -612.987254607360 Delta-E= -0.028759756834 Rises=F Damp=F DIIS: error= 3.71D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.987254607360 IErMin= 3 ErrMin= 3.71D-03 ErrMax= 3.71D-03 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 3.90D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02 Coeff-Com: -0.219D-01 0.179D+00 0.842D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D-01 0.173D+00 0.848D+00 Gap= 0.619 Goal= None Shift= 0.000 RMSDP=5.14D-04 MaxDP=1.10D-02 DE=-2.88D-02 OVMax= 1.25D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.56D-04 CP: 9.84D-01 7.76D-01 8.64D-01 E= -612.989686424976 Delta-E= -0.002431817617 Rises=F Damp=F DIIS: error= 4.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.989686424976 IErMin= 4 ErrMin= 4.83D-04 ErrMax= 4.83D-04 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 2.84D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03 Coeff-Com: -0.355D-02 0.285D-02 0.930D-01 0.908D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.353D-02 0.284D-02 0.926D-01 0.908D+00 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=9.58D-05 MaxDP=2.57D-03 DE=-2.43D-03 OVMax= 1.63D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.76D-05 CP: 9.84D-01 7.77D-01 9.05D-01 1.02D+00 E= -612.989735103240 Delta-E= -0.000048678264 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.989735103240 IErMin= 5 ErrMin= 1.89D-04 ErrMax= 1.89D-04 EMaxC= 1.00D-01 BMatC= 5.63D-06 BMatP= 4.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: 0.145D-02-0.187D-01-0.701D-01 0.122D+00 0.965D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.145D-02-0.187D-01-0.700D-01 0.122D+00 0.966D+00 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=5.53D-04 DE=-4.87D-05 OVMax= 6.24D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.46D-05 CP: 9.84D-01 7.76D-01 9.15D-01 1.09D+00 1.14D+00 E= -612.989742526296 Delta-E= -0.000007423056 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.989742526296 IErMin= 6 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 5.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.284D-02-0.135D-01-0.390D-01 0.126D+00 0.929D+00 Coeff: 0.342D-03-0.284D-02-0.135D-01-0.390D-01 0.126D+00 0.929D+00 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=3.08D-04 DE=-7.42D-06 OVMax= 3.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.989742361294 Delta-E= 0.000000165002 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.989742361294 IErMin= 1 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=3.08D-04 DE= 1.65D-07 OVMax= 6.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 E= -612.989742414164 Delta-E= -0.000000052871 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.989742414164 IErMin= 2 ErrMin= 6.49D-06 ErrMax= 6.49D-06 EMaxC= 1.00D-01 BMatC= 5.62D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-01 0.903D+00 Coeff: 0.974D-01 0.903D+00 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.66D-05 DE=-5.29D-08 OVMax= 4.79D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.20D+00 E= -612.989742425462 Delta-E= -0.000000011298 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.989742425462 IErMin= 3 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 5.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D+00-0.102D-01 0.128D+01 Coeff: -0.274D+00-0.102D-01 0.128D+01 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.81D-05 DE=-1.13D-08 OVMax= 2.84D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.52D+00 1.39D+00 E= -612.989742429312 Delta-E= -0.000000003850 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.989742429312 IErMin= 4 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01-0.245D-01 0.255D+00 0.830D+00 Coeff: -0.610D-01-0.245D-01 0.255D+00 0.830D+00 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.51D-06 DE=-3.85D-09 OVMax= 2.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 1.00D+00 1.54D+00 1.43D+00 1.06D+00 E= -612.989742429355 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.989742429355 IErMin= 5 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 3.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-01 0.600D-02-0.139D+00-0.286D-01 0.113D+01 Coeff: 0.293D-01 0.600D-02-0.139D+00-0.286D-01 0.113D+01 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=9.47D-07 DE=-4.23D-11 OVMax= 1.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.55D+00 1.44D+00 1.19D+00 1.28D+00 E= -612.989742429383 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.989742429383 IErMin= 6 ErrMin= 4.70D-08 ErrMax= 4.70D-08 EMaxC= 1.00D-01 BMatC= 3.38D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-02 0.271D-02-0.444D-01-0.743D-01 0.192D+00 0.915D+00 Coeff: 0.964D-02 0.271D-02-0.444D-01-0.743D-01 0.192D+00 0.915D+00 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.68D-07 DE=-2.80D-11 OVMax= 3.34D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 6.69D-09 CP: 1.00D+00 1.55D+00 1.45D+00 1.22D+00 1.35D+00 CP: 1.16D+00 E= -612.989742429395 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.989742429395 IErMin= 7 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 3.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-02-0.126D-02 0.251D-01 0.140D-01-0.168D+00-0.150D+00 Coeff-Com: 0.129D+01 Coeff: -0.521D-02-0.126D-02 0.251D-01 0.140D-01-0.168D+00-0.150D+00 Coeff: 0.129D+01 Gap= 0.615 Goal= None Shift= 0.000 RMSDP=5.93D-09 MaxDP=1.07D-07 DE=-1.27D-11 OVMax= 1.86D-07 SCF Done: E(RHF) = -612.989742429 A.U. after 13 cycles Convg = 0.5929D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126124850823D+02 PE=-1.773850121853D+03 EE= 3.886873818986D+02 Leave Link 502 at Fri Oct 12 14:11:40 2007, MaxMem= 6291456 cpu: 12.5 (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 14:11:41 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= 6.05D-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 14:11:51 2007, MaxMem= 6291456 cpu: 17.8 (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 14:11:52 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 14:11:53 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 14:11:58 2007, MaxMem= 6291456 cpu: 7.9 (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. 16 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.67D-15 Conv= 1.00D-12. Inverted reduced A of dimension 182 with in-core refinement. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Oct 12 14:12:16 2007, MaxMem= 6291456 cpu: 31.9 (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 -- -104.81341 -20.57654 -11.29457 -11.29356 -10.54746 Alpha occ. eigenvalues -- -8.01678 -8.01358 -8.01352 -1.38575 -1.14058 Alpha occ. eigenvalues -- -0.98701 -0.85824 -0.72348 -0.65765 -0.62204 Alpha occ. eigenvalues -- -0.59650 -0.54304 -0.50451 -0.47530 -0.43706 Alpha occ. eigenvalues -- -0.43087 Alpha virt. eigenvalues -- 0.18387 0.23499 0.25750 0.27823 0.29256 Alpha virt. eigenvalues -- 0.32943 0.37641 0.41279 0.58561 0.64584 Alpha virt. eigenvalues -- 0.65333 0.68351 0.70206 0.73871 0.79344 Alpha virt. eigenvalues -- 0.83961 0.86228 0.88116 1.03435 1.08662 Alpha virt. eigenvalues -- 1.11225 1.11767 1.13431 1.15402 1.17084 Alpha virt. eigenvalues -- 1.18346 1.20585 1.24410 1.29106 1.30538 Alpha virt. eigenvalues -- 1.41143 1.46820 1.58831 1.62847 1.77126 Alpha virt. eigenvalues -- 1.81465 1.87508 1.92796 2.01193 2.12243 Alpha virt. eigenvalues -- 2.16990 2.31250 2.37098 2.39868 2.41222 Alpha virt. eigenvalues -- 2.52197 2.60002 2.61499 2.68304 2.70213 Alpha virt. eigenvalues -- 2.77672 2.89875 2.94398 3.04278 3.04577 Alpha virt. eigenvalues -- 3.13176 3.18480 3.21426 3.34321 3.58958 Alpha virt. eigenvalues -- 3.68822 3.73811 3.87828 3.91770 4.31902 Alpha virt. eigenvalues -- 4.63934 4.77228 4.96201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.703913 0.310449 -0.059899 -0.033650 -0.034655 0.195156 2 C 0.310449 5.167188 0.195584 0.398054 0.393992 -0.046777 3 Cl -0.059899 0.195584 17.058564 -0.044900 -0.047326 0.003308 4 H -0.033650 0.398054 -0.044900 0.526383 -0.029736 0.002018 5 H -0.034655 0.393992 -0.047326 -0.029736 0.555916 0.000746 6 O 0.195156 -0.046777 0.003308 0.002018 0.000746 8.238709 7 H 0.421099 -0.052157 0.002866 -0.004901 0.004307 -0.036610 8 H 0.414265 -0.056319 0.003691 0.004570 -0.004594 -0.033825 9 H -0.027227 -0.002950 -0.000044 -0.000409 0.002237 0.315692 7 8 9 1 C 0.421099 0.414265 -0.027227 2 C -0.052157 -0.056319 -0.002950 3 Cl 0.002866 0.003691 -0.000044 4 H -0.004901 0.004570 -0.000409 5 H 0.004307 -0.004594 0.002237 6 O -0.036610 -0.033825 0.315692 7 H 0.547443 -0.033954 0.005593 8 H -0.033954 0.594962 -0.007432 9 H 0.005593 -0.007432 0.374402 Mulliken atomic charges: 1 1 C 0.110551 2 C -0.307064 3 Cl -0.111844 4 H 0.182573 5 H 0.159112 6 O -0.638416 7 H 0.146314 8 H 0.118637 9 H 0.340137 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.375502 2 C 0.034621 3 Cl -0.111844 4 H 0.000000 5 H 0.000000 6 O -0.298279 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.593585 2 C 0.411186 3 Cl -0.397557 4 H -0.028387 5 H -0.048176 6 O -0.725846 7 H -0.031562 8 H -0.069499 9 H 0.296256 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.492524 2 C 0.334623 3 Cl -0.397557 4 H 0.000000 5 H 0.000000 6 O -0.429591 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 687.2609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3874 Y= 1.4739 Z= -0.3782 Tot= 2.0592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6602 YY= -29.6854 ZZ= -35.2422 XY= -3.0914 XZ= -5.0713 YZ= -0.8336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4642 YY= 3.5105 ZZ= -2.0463 XY= -3.0914 XZ= -5.0713 YZ= -0.8336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.8524 YYY= 0.3711 ZZZ= -112.1624 XYY= -17.1648 XXY= 5.2192 XXZ= -38.9022 XZZ= -21.8503 YZZ= -0.1112 YYZ= -35.2254 XYZ= 1.4226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.1983 YYYY= -44.0418 ZZZZ= -528.6749 XXXY= -8.7589 XXXZ= -144.6729 YYYX= -1.4570 YYYZ= -0.6059 ZZZX= -166.6576 ZZZY= -0.4921 XXYY= -58.2829 XXZZ= -143.9617 YYZZ= -90.3530 XXYZ= -2.4676 YYXZ= -51.1928 ZZXY= -0.2471 N-N= 1.595605124426D+02 E-N=-1.773850120926D+03 KE= 6.126124850823D+02 Exact polarizability: 40.213 -1.262 28.088 6.634 -0.206 31.424 Approx polarizability: 34.441 -0.731 26.289 3.951 0.145 26.000 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 12 14:12:16 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 14:12:17 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 14:12:17 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 14:12:29 2007, MaxMem= 6291456 cpu: 20.9 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-5.45841361D-01 5.79864487D-01-1.48804117D-01 Polarizability= 4.02128912D+01-1.26227556D+00 2.80883239D+01 6.63403542D+00-2.06120620D-01 3.14241340D+01 HyperPolar = 4.04768161D+00 1.07921642D+01-1.28586933D+01 7.84727768D+00 1.21331697D+01 5.95298675D-01 -3.63340281D+00 9.72384308D+00 5.27372237D-01 1.17772873D+00 Full mass-weighted force constant matrix: Low frequencies --- -3.6155 0.0038 0.0048 0.0048 1.4676 2.8220 Low frequencies --- 143.5944 266.0110 311.3024 Diagonal vibrational polarizability: 12.6532466 10.3724377 43.2826190 Diagonal vibrational hyperpolarizability: -69.4687035 -7.5114319 -27.9547560 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 -- 143.5944 266.0110 311.3023 Red. masses -- 3.0966 3.8781 1.1469 Frc consts -- 0.0376 0.1617 0.0655 IR Inten -- 8.5947 1.6690 164.3995 Raman Activ -- 0.5695 0.5414 2.9993 Depolar (P) -- 0.7417 0.6598 0.7500 Depolar (U) -- 0.8517 0.7950 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 -0.02 0.01 0.25 0.00 0.03 -0.02 2 6 0.00 0.24 0.00 -0.15 -0.01 0.25 0.01 -0.02 -0.02 3 17 0.00 -0.09 0.00 -0.01 0.00 -0.14 0.01 0.00 0.02 4 1 -0.15 0.31 -0.03 -0.08 -0.04 0.29 0.04 -0.05 -0.07 5 1 0.15 0.31 0.02 -0.11 -0.02 0.32 -0.03 -0.06 0.00 6 8 0.01 -0.21 0.00 0.14 0.00 -0.12 -0.04 -0.02 0.07 7 1 0.27 0.36 0.03 0.11 0.03 0.37 0.05 0.07 -0.06 8 1 -0.26 0.38 -0.02 0.07 0.02 0.40 -0.07 0.07 -0.02 9 1 -0.27 -0.33 -0.02 0.20 0.04 -0.48 0.28 0.18 -0.92 4 5 6 A A A Frequencies -- 419.2750 824.4053 843.1306 Red. masses -- 8.8262 5.6609 1.1097 Frc consts -- 0.9142 2.2668 0.4648 IR Inten -- 5.7181 69.6456 2.5175 Raman Activ -- 5.9342 17.4709 0.3069 Depolar (P) -- 0.3261 0.3699 0.5540 Depolar (U) -- 0.4918 0.5400 0.7130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 -0.01 -0.03 -0.06 0.01 0.06 0.00 0.05 0.00 2 6 -0.01 0.00 0.11 0.54 0.01 0.15 -0.01 0.08 0.00 3 17 0.23 0.00 0.17 -0.16 0.00 -0.04 0.00 -0.01 0.00 4 1 0.12 0.00 0.28 0.53 0.02 0.18 0.26 -0.24 -0.38 5 1 0.12 0.00 0.26 0.45 -0.08 0.25 -0.28 -0.24 0.38 6 8 -0.22 0.01 -0.45 -0.05 0.00 -0.09 0.01 -0.01 0.00 7 1 -0.31 -0.01 0.01 -0.12 -0.01 0.00 -0.20 -0.21 0.36 8 1 -0.26 -0.03 0.01 -0.07 -0.04 -0.08 0.19 -0.23 -0.36 9 1 -0.34 -0.05 -0.31 -0.08 -0.01 -0.14 -0.07 -0.05 -0.02 7 8 9 A A A Frequencies -- 1118.7348 1138.9980 1197.3912 Red. masses -- 1.9905 1.8901 4.9380 Frc consts -- 1.4678 1.4447 4.1713 IR Inten -- 23.9480 15.1292 119.3196 Raman Activ -- 5.0252 5.6743 8.2227 Depolar (P) -- 0.4433 0.3999 0.5264 Depolar (U) -- 0.6143 0.5713 0.6897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 0.17 -0.08 -0.10 0.15 0.39 0.01 0.18 2 6 0.04 -0.09 -0.18 0.03 0.11 -0.16 0.01 -0.01 -0.02 3 17 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 4 1 -0.30 0.08 -0.22 0.45 -0.10 -0.14 -0.20 -0.02 -0.33 5 1 0.35 0.09 -0.24 -0.39 -0.10 -0.21 -0.02 0.03 -0.18 6 8 0.06 0.00 0.01 0.01 0.01 -0.02 -0.34 -0.01 -0.11 7 1 -0.38 -0.12 0.27 0.27 0.13 0.10 0.38 -0.03 0.30 8 1 0.24 -0.14 0.14 -0.34 0.14 0.31 0.42 0.00 0.25 9 1 -0.40 -0.20 -0.22 0.31 0.14 0.16 -0.12 0.10 0.03 10 11 12 A A A Frequencies -- 1234.8004 1402.6502 1420.2908 Red. masses -- 1.0488 1.2252 1.1879 Frc consts -- 0.9422 1.4203 1.4118 IR Inten -- 23.0510 9.0860 31.1558 Raman Activ -- 3.4036 1.7266 8.4441 Depolar (P) -- 0.6777 0.7218 0.7488 Depolar (U) -- 0.8079 0.8384 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.01 0.06 -0.03 0.01 -0.09 -0.02 2 6 -0.01 0.03 0.02 -0.06 -0.04 -0.10 -0.03 0.07 -0.04 3 17 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.38 -0.03 0.34 0.46 0.00 0.62 0.07 -0.05 -0.20 5 1 -0.41 -0.02 -0.34 0.34 0.03 0.21 0.32 -0.03 0.60 6 8 0.00 0.01 0.01 -0.02 -0.02 0.01 0.00 0.01 0.01 7 1 -0.22 -0.03 -0.24 0.13 -0.03 0.37 -0.03 0.02 -0.34 8 1 0.25 -0.03 0.19 0.18 -0.02 0.03 0.18 0.04 0.51 9 1 -0.43 -0.18 -0.19 0.15 0.06 0.08 -0.21 -0.08 -0.09 13 14 15 A A A Frequencies -- 1502.1764 1553.4561 1623.7681 Red. masses -- 1.1995 1.3266 1.1122 Frc consts -- 1.5947 1.8862 1.7277 IR Inten -- 42.8089 9.3797 6.7697 Raman Activ -- 6.0146 2.1149 13.9214 Depolar (P) -- 0.7453 0.7465 0.7499 Depolar (U) -- 0.8541 0.8549 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.01 0.08 0.01 0.13 0.01 0.00 0.04 2 6 -0.02 -0.01 -0.01 -0.06 0.00 -0.03 0.04 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 0.07 -0.03 0.05 0.24 -0.10 0.10 -0.39 0.42 0.38 5 1 0.11 0.02 0.06 0.24 0.09 0.10 -0.38 -0.42 0.39 6 8 0.02 0.08 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 7 1 0.44 0.03 0.24 -0.40 0.03 -0.55 0.04 0.08 -0.13 8 1 -0.41 0.04 -0.32 -0.31 -0.02 -0.50 0.02 -0.08 -0.13 9 1 -0.59 -0.19 -0.22 0.10 0.03 0.02 -0.02 -0.01 -0.01 16 17 18 A A A Frequencies -- 1651.0438 3202.7913 3258.6920 Red. masses -- 1.0905 1.0680 1.0620 Frc consts -- 1.7514 6.4549 6.6446 IR Inten -- 0.9609 42.8762 23.9662 Raman Activ -- 6.6556 86.8923 105.8011 Depolar (P) -- 0.7500 0.1692 0.1285 Depolar (U) -- 0.8571 0.2895 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.05 0.04 -0.04 0.00 -0.01 0.00 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.02 0.04 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 -0.07 -0.07 0.02 0.04 -0.02 0.22 0.44 -0.18 5 1 0.06 0.07 -0.07 -0.01 0.01 0.00 0.36 -0.69 -0.30 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.47 0.42 -0.28 -0.14 0.28 0.10 -0.07 0.12 0.05 8 1 0.47 -0.45 -0.26 -0.46 -0.75 0.32 0.03 0.05 -0.02 9 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3280.6760 3332.5420 4186.3262 Red. masses -- 1.0989 1.1106 1.0672 Frc consts -- 6.9684 7.2672 11.0191 IR Inten -- 26.5113 17.9832 54.0150 Raman Activ -- 66.9224 44.0423 66.4119 Depolar (P) -- 0.6734 0.6280 0.2893 Depolar (U) -- 0.8048 0.7715 0.4488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.02 0.00 0.02 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.01 0.01 0.09 -0.01 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 0.12 0.22 -0.09 -0.36 -0.66 0.29 0.00 0.00 0.00 5 1 0.01 -0.03 -0.01 0.24 -0.44 -0.20 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 7 1 0.41 -0.76 -0.31 0.08 -0.15 -0.06 0.00 -0.01 0.00 8 1 -0.14 -0.23 0.11 -0.05 -0.09 0.04 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.00 0.00 0.42 -0.91 -0.04 ------------------- - 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 -- 61.48186 741.36575 775.70143 X 0.72580 -0.68754 0.02248 Y -0.00441 0.02802 0.99960 Z 0.68789 0.72561 -0.01730 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.40877 0.11683 0.11166 Rotational constants (GHZ): 29.35404 2.43435 2.32659 Zero-point vibrational energy 202839.1 (Joules/Mol) 48.47972 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 206.60 382.73 447.89 603.24 1186.13 (Kelvin) 1213.08 1609.61 1638.76 1722.78 1776.60 2018.10 2043.48 2161.29 2235.07 2336.24 2375.48 4608.10 4688.53 4720.16 4794.78 6023.18 Zero-point correction= 0.077257 (Hartree/Particle) Thermal correction to Energy= 0.082149 Thermal correction to Enthalpy= 0.083093 Thermal correction to Gibbs Free Energy= 0.049182 Sum of electronic and zero-point Energies= -612.912485 Sum of electronic and thermal Energies= -612.907593 Sum of electronic and thermal Enthalpies= -612.906649 Sum of electronic and thermal Free Energies= -612.940561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.549 15.215 71.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.073 Vibrational 49.772 9.254 7.247 Vibration 1 0.616 1.910 2.755 Vibration 2 0.672 1.735 1.622 Vibration 3 0.700 1.652 1.355 Vibration 4 0.782 1.428 0.894 Q Log10(Q) Ln(Q) Total Bot 0.238815D-22 -22.621938 -52.088938 Total V=0 0.820163D+13 12.913900 29.735355 Vib (Bot) 0.126143D-34 -34.899136 -80.358229 Vib (Bot) 1 0.141465D+01 0.150650 0.346885 Vib (Bot) 2 0.727985D+00 -0.137877 -0.317474 Vib (Bot) 3 0.606966D+00 -0.216836 -0.499283 Vib (Bot) 4 0.419025D+00 -0.377760 -0.869825 Vib (V=0) 0.433215D+01 0.636703 1.466063 Vib (V=0) 1 0.200041D+01 0.301120 0.693355 Vib (V=0) 2 0.138316D+01 0.140871 0.324367 Vib (V=0) 3 0.128639D+01 0.109372 0.251839 Vib (V=0) 4 0.115237D+01 0.061591 0.141817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281264D+08 7.449114 17.152218 Rotational 0.673106D+05 4.828083 11.117073 2-ClEtOH IR Spectrum 4 3 333 11 1 1 11 11 11 1 3 222 66 5 5 44 21 11 88 4 32 1 8 3 850 52 5 0 20 39 31 42 1 16 4 6 3 193 14 3 2 03 57 99 34 9 16 4 X X XXX XX X X XX XX XX XX X XX X X X XXX X X XX XX X X X XXX 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 2-ClEtOH Raman Spectrum 4 3 333 11 1 1 11 11 11 1 3 222 66 5 5 44 21 11 88 4 32 1 8 3 850 52 5 0 20 39 31 42 1 16 4 6 3 193 14 3 2 03 57 99 34 9 16 4 X X XXX XX X X XX XX XX XX X XX X X X XXX X X X X X X XXX X X X X XXX X X XXX X X XXX X X XXX X X XXX X XXX X XXX X XXX X XXX X XXX XX XX XX X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041031 0.000005392 -0.000029653 2 6 0.000063012 -0.000017852 0.000020572 3 17 -0.000032063 0.000000917 -0.000019194 4 1 -0.000009891 -0.000000274 0.000011526 5 1 -0.000013241 0.000003980 0.000001812 6 8 0.000011351 0.000023195 0.000005670 7 1 0.000009320 -0.000006017 0.000012530 8 1 0.000009048 0.000007530 0.000001445 9 1 0.000003495 -0.000016870 -0.000004707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063012 RMS 0.000019782 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000015( 1) 3 Cl 2 -0.000037( 2) 1 -0.000022( 9) 4 H 2 0.000009( 3) 1 0.000018( 10) 3 -0.000016( 16) 0 5 H 2 0.000010( 4) 1 -0.000004( 11) 3 0.000018( 17) 0 6 O 1 -0.000014( 5) 2 0.000040( 12) 3 0.000005( 18) 0 7 H 1 0.000005( 6) 6 0.000024( 13) 2 -0.000021( 19) 0 8 H 1 0.000010( 7) 6 0.000012( 14) 2 0.000005( 20) 0 9 H 6 -0.000017( 8) 1 0.000009( 15) 2 0.000004( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000039768 RMS 0.000017877 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.621260D+00 2 -0.155000D-01 0.734585D+00 3 -0.446941D-01 0.688714D-02 0.563555D+00 4 -0.751865D-01 0.168694D-02 0.234697D-01 0.447440D+00 5 0.362110D-03 -0.107141D+00 0.282995D-03 0.384192D-02 0.680307D+00 6 0.241649D-01 0.110146D-02 -0.240086D+00 -0.853218D-01 -0.829020D-03 7 -0.218389D-01 0.107156D-04 0.208723D-02 -0.136535D+00 -0.146518D-03 8 0.208518D-03 -0.270470D-03 0.324099D-03 0.221984D-03 -0.422251D-01 9 -0.376211D-01 0.299493D-03 -0.217810D-02 -0.309285D-01 0.189131D-03 10 0.831841D-03 -0.156990D-02 0.104086D-03 -0.110344D+00 -0.111119D+00 11 0.274836D-03 0.297215D-02 -0.227342D-02 -0.111106D+00 -0.272605D+00 12 0.192562D-01 0.341260D-01 -0.121601D-01 0.514181D-01 0.874831D-01 13 0.642337D-03 0.128387D-02 -0.555429D-03 -0.107003D+00 0.106739D+00 14 -0.179148D-03 0.299733D-02 0.243934D-02 0.106297D+00 -0.266833D+00 15 0.192316D-01 -0.347713D-01 -0.113926D-01 0.515770D-01 -0.883247D-01 16 -0.275098D+00 -0.317125D-01 -0.754189D-01 -0.204674D-01 0.788129D-03 17 0.206197D-01 -0.118788D+00 -0.281305D-04 -0.856804D-05 0.403384D-02 18 -0.679212D-01 -0.172666D-01 -0.100402D+00 -0.435019D-01 -0.117182D-02 19 -0.109486D+00 0.940483D-01 0.437235D-01 0.115045D-02 0.113616D-02 20 0.105786D+00 -0.269962D+00 -0.834865D-01 0.418504D-04 0.248219D-02 21 0.474022D-01 -0.837655D-01 -0.970031D-01 0.178628D-01 -0.355770D-01 22 -0.120495D+00 -0.957388D-01 0.472648D-01 0.116325D-02 -0.143394D-02 23 -0.102422D+00 -0.248348D+00 0.787333D-01 -0.686090D-03 0.182639D-02 24 0.466573D-01 0.779790D-01 -0.988540D-01 0.189976D-01 0.351214D-01 25 -0.206290D-01 0.474913D-01 0.401913D-02 -0.217802D-03 -0.168504D-03 26 -0.914986D-02 0.395540D-02 -0.287878D-02 -0.289209D-03 0.155626D-03 27 -0.647581D-02 0.154102D-01 -0.147995D-02 -0.357308D-02 0.282596D-02 6 7 8 9 10 6 0.532761D+00 7 -0.351013D-01 0.211443D+00 8 0.139871D-03 -0.309574D-03 0.269228D-01 9 -0.523746D-01 0.686588D-01 -0.105181D-03 0.569196D-01 10 0.544825D-01 -0.278562D-01 -0.199801D-01 0.160523D-02 0.124413D+00 11 0.893612D-01 0.408110D-02 0.650491D-02 -0.164634D-02 0.118039D+00 12 -0.983261D-01 -0.135960D-01 -0.102257D-01 0.265890D-02 -0.499831D-01 13 0.537893D-01 -0.286557D-01 0.202451D-01 0.166854D-02 0.111481D-01 14 -0.889300D-01 -0.315585D-02 0.603796D-02 0.162960D-02 0.136947D-01 15 -0.101137D+00 -0.136294D-01 0.102004D-01 0.289162D-02 -0.623974D-02 16 -0.128901D-01 -0.376711D-04 -0.947415D-04 -0.420241D-02 0.141329D-02 17 -0.139583D-02 0.117504D-03 0.235448D-02 0.225696D-03 0.846922D-03 18 -0.106367D-01 -0.905239D-02 0.261805D-03 -0.106207D-01 0.234683D-03 19 0.663603D-03 0.120367D-02 -0.656724D-03 0.189524D-03 -0.849822D-04 20 0.220685D-02 -0.126271D-02 0.354244D-03 -0.219866D-03 -0.155806D-03 21 -0.154862D-01 -0.136048D-03 0.647585D-03 0.153692D-02 -0.750311D-04 22 0.402460D-03 0.158415D-02 0.752826D-03 0.218129D-03 0.372257D-03 23 -0.262539D-02 0.137578D-02 0.348129D-03 0.214474D-03 0.188304D-03 24 -0.149456D-01 -0.194084D-03 -0.600921D-03 0.149378D-02 -0.265104D-03 25 -0.189511D-03 0.692726D-03 -0.387257D-03 0.411820D-03 0.106678D-03 26 0.970860D-03 -0.710451D-03 -0.269185D-04 -0.587009D-03 0.559381D-04 27 0.230939D-03 0.963204D-03 -0.641996D-03 -0.327484D-03 0.136457D-03 11 12 13 14 15 11 0.281620D+00 12 -0.963181D-01 0.103270D+00 13 -0.129702D-01 -0.614864D-02 0.121502D+00 14 -0.213059D-01 -0.119014D-01 -0.114333D+00 0.275774D+00 15 0.113361D-01 0.676065D-02 -0.490343D-01 0.976075D-01 0.105805D+00 16 0.159837D-02 -0.584723D-03 0.176110D-02 -0.213821D-02 -0.310295D-03 17 0.371353D-03 -0.215254D-02 -0.108424D-02 0.744369D-03 0.230546D-02 18 -0.384562D-04 0.374537D-02 0.610481D-03 -0.188101D-04 0.399761D-02 19 0.286964D-03 -0.265781D-05 0.422622D-03 0.834618D-04 -0.461905D-03 20 0.104625D-02 -0.542525D-03 -0.238201D-03 0.162885D-02 0.801270D-03 21 0.499581D-03 0.199606D-02 -0.281437D-03 0.861466D-03 -0.776725D-02 22 0.110206D-04 -0.525524D-03 -0.121848D-03 -0.246500D-03 -0.187653D-03 23 0.159833D-02 -0.437922D-03 0.118805D-03 0.992464D-03 0.781795D-03 24 -0.919028D-03 -0.785345D-02 -0.425839D-04 -0.768778D-03 0.193709D-02 25 -0.214605D-03 0.166222D-03 0.304973D-03 -0.222655D-04 -0.945277D-03 26 -0.201814D-03 -0.309510D-04 0.239053D-03 -0.364988D-04 0.634183D-04 27 -0.150387D-05 -0.910221D-04 -0.585411D-05 -0.918958D-03 -0.109553D-02 16 17 18 19 20 16 0.491147D+00 17 -0.202596D+00 0.630716D+00 18 0.119120D+00 0.473278D-01 0.110540D+00 19 -0.295454D-01 0.377096D-01 0.487047D-02 0.133164D+00 20 0.200047D-02 0.580794D-02 0.314380D-02 -0.116916D+00 0.278811D+00 21 -0.124955D-01 0.161225D-01 0.648339D-02 -0.424279D-01 0.890138D-01 22 -0.374028D-01 -0.309807D-01 0.450949D-02 0.106826D-01 0.120931D-01 23 -0.132274D-02 0.832245D-02 -0.266412D-02 -0.142526D-01 -0.226538D-01 24 -0.144356D-01 -0.147820D-01 0.774665D-02 -0.643000D-02 -0.105352D-01 25 -0.131770D+00 0.175376D+00 -0.886936D-02 -0.750703D-02 -0.134853D-02 26 0.233477D+00 -0.533562D+00 -0.295735D-01 -0.143881D-02 0.248498D-02 27 0.121772D-02 -0.476229D-01 -0.108541D-01 -0.124637D-03 -0.381673D-03 21 22 23 24 25 21 0.103410D+00 22 -0.618657D-02 0.141936D+00 23 0.120240D-01 0.117492D+00 0.255938D+00 24 0.672511D-02 -0.460102D-01 -0.851341D-01 0.103031D+00 25 -0.366264D-02 0.228202D-02 -0.490988D-03 0.172267D-02 0.156738D+00 26 0.173481D-03 -0.194891D-02 0.197591D-02 -0.360403D-03 -0.220235D+00 27 0.105084D-03 0.515057D-03 -0.892047D-03 0.719451D-03 0.734694D-02 26 27 26 0.525255D+00 27 0.322229D-01 0.127926D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.319703D+00 2 0.949000D-02 0.237541D+00 3 0.292585D-02 0.478849D-02 0.386310D+00 4 0.383771D-02 0.554000D-02 0.267702D-02 0.379947D+00 5 0.225047D-01 0.462172D-02 0.148303D-02 0.290403D-02 0.426890D+00 6 0.498528D-02 0.144154D-02 0.599697D-03 -0.871360D-03 0.120137D-01 7 0.496917D-02 0.174570D-02 -0.752008D-03 0.682747D-03 0.149933D-01 8 0.542279D-03 -0.107960D-02 0.360271D-04 0.440147D-04 -0.342828D-02 9 0.244218D-01 0.156556D-02 -0.488751D-03 -0.115085D-02 0.206147D-01 10 0.290551D-01 -0.293908D-01 0.215637D-02 -0.117642D-01 -0.291421D-02 11 0.283493D-01 -0.302217D-01 -0.109765D-01 0.184601D-02 -0.206058D-02 12 -0.173382D-01 0.297658D-01 -0.683797D-02 -0.405464D-02 0.739137D-01 13 -0.167307D-01 0.172879D-02 -0.576354D-03 -0.143598D-02 0.664473D-01 14 -0.190911D-01 0.213311D-02 -0.167173D-02 -0.875693D-03 0.614116D-01 15 0.145408D-02 -0.117835D-02 -0.299662D-03 0.162032D-02 0.473016D-01 16 -0.276220D-02 -0.454410D-01 0.108742D-01 0.132406D-01 -0.142535D-02 17 0.100620D-02 0.457859D-01 -0.119085D-01 -0.105856D-01 0.139661D-02 18 -0.172611D-02 -0.691762D-03 -0.526236D-03 0.127526D-02 0.164810D-02 19 0.339481D-01 -0.121560D-02 -0.159062D-02 0.474981D-02 -0.362590D-02 20 -0.312030D-01 0.100921D-02 -0.424435D-02 0.133991D-02 -0.156538D-02 21 0.180758D-02 -0.106247D-02 0.289631D-03 0.145177D-02 -0.368729D-02 6 7 8 9 10 6 0.378885D+00 7 0.370824D-02 0.365084D+00 8 -0.205522D-02 0.545546D-03 0.629121D+00 9 -0.275313D-02 -0.307913D-02 -0.122660D-02 0.353697D+00 10 -0.962270D-03 0.513291D-02 -0.248010D-03 0.542357D-01 0.256477D+00 11 0.454601D-02 -0.857291D-03 0.820244D-03 0.568696D-01 0.486757D-01 12 -0.453329D-02 -0.683520D-02 -0.168058D-02 0.603593D-01 -0.306237D-01 13 -0.396639D-02 -0.722046D-02 0.619648D-02 0.378705D-02 0.388485D-02 14 -0.618200D-02 -0.681827D-02 -0.668136D-02 0.375441D-02 -0.178809D-01 15 0.327895D-02 -0.231162D-03 0.149312D-01 0.143020D-02 -0.137405D-03 16 0.102410D-02 -0.764031D-03 0.112525D-03 0.733456D-01 0.516369D-02 17 0.655662D-03 -0.930755D-03 -0.886577D-04 -0.740402D-01 0.553274D-01 18 -0.889650D-03 0.103425D-02 0.346172D-03 -0.575939D-03 -0.105771D-01 19 -0.287713D-02 -0.167019D-01 0.103268D-02 -0.773772D-02 -0.688292D-02 20 0.150799D-01 0.258703D-02 0.202923D-02 0.718757D-02 -0.228054D-01 21 -0.187393D-02 0.140310D-02 0.312780D-02 0.330019D-02 0.260100D-03 11 12 13 14 15 11 0.260072D+00 12 -0.247042D-01 0.374495D+00 13 -0.157366D-01 0.470807D-01 0.305701D+00 14 0.341943D-02 0.587871D-01 0.367718D-01 0.309293D+00 15 0.339376D-02 0.202212D-02 0.267547D-01 -0.728582D-02 0.197213D+00 16 -0.565934D-01 -0.636685D-03 -0.195905D-02 0.214745D-02 -0.907454D-03 17 -0.911386D-02 -0.121457D-02 -0.227088D-02 0.218959D-02 0.386440D-03 18 0.639848D-02 0.151670D-02 -0.522650D-02 0.565662D-02 0.278632D-02 19 0.245943D-01 -0.600639D-01 -0.118630D-01 0.499096D-01 -0.955576D-03 20 0.730373D-02 0.661931D-01 -0.536620D-01 0.789087D-02 -0.276488D-02 21 0.143046D-02 0.963570D-02 -0.929927D-02 -0.164992D-02 -0.216727D-02 16 17 18 19 20 16 0.222650D+00 17 -0.899684D-01 0.219347D+00 18 0.811622D-02 0.508972D-02 0.347497D-01 19 -0.479000D-03 -0.985407D-03 -0.482850D-02 0.241449D+00 20 -0.920063D-03 -0.204556D-03 -0.424311D-02 -0.102852D+00 0.226626D+00 21 -0.489165D-04 -0.170657D-02 0.669922D-03 0.157121D-02 0.148635D-02 21 21 0.984410D-02 Leave Link 716 at Fri Oct 12 14:12:29 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 --- 0.00898 0.02992 0.09404 0.10778 0.12489 Eigenvalues --- 0.18179 0.19660 0.23818 0.24097 0.29394 Eigenvalues --- 0.30339 0.31379 0.35082 0.36948 0.38158 Eigenvalues --- 0.39162 0.39931 0.44381 0.46160 0.57254 Eigenvalues --- 0.63005 Angle between quadratic step and forces= 46.26 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.87475 0.00001 0.00000 0.00008 0.00008 2.87483 B2 3.38816 -0.00004 0.00000 -0.00020 -0.00020 3.38796 B3 2.03863 0.00001 0.00000 0.00003 0.00003 2.03866 B4 2.04226 0.00001 0.00000 0.00004 0.00004 2.04230 B5 2.64274 -0.00001 0.00000 -0.00008 -0.00008 2.64266 B6 2.04379 0.00000 0.00000 0.00002 0.00002 2.04381 B7 2.05280 0.00001 0.00000 0.00003 0.00003 2.05283 B8 1.78176 -0.00002 0.00000 -0.00003 -0.00003 1.78173 A1 1.93183 -0.00002 0.00000 -0.00006 -0.00006 1.93176 A2 1.93347 0.00002 0.00000 0.00008 0.00008 1.93355 A3 1.94686 0.00000 0.00000 -0.00005 -0.00005 1.94681 A4 1.92108 0.00004 0.00000 0.00012 0.00012 1.92119 A5 1.87037 0.00002 0.00000 0.00008 0.00008 1.87046 A6 1.95230 0.00001 0.00000 0.00005 0.00005 1.95234 A7 1.92457 0.00001 0.00000 0.00005 0.00005 1.92463 D1 -2.07959 -0.00002 0.00000 -0.00010 -0.00010 -2.07968 D2 2.07508 0.00002 0.00000 0.00004 0.00004 2.07513 D3 3.11687 0.00001 0.00000 0.00018 0.00018 3.11704 D4 2.08155 -0.00002 0.00000 -0.00007 -0.00007 2.08149 D5 -2.14213 0.00000 0.00000 0.00000 0.00000 -2.14213 D6 1.37706 0.00000 0.00000 0.00031 0.00031 1.37737 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.377167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5213 -DE/DX = 0.0 ! ! B2 1.7929 -DE/DX = 0.0 ! ! B3 1.0788 -DE/DX = 0.0 ! ! B4 1.0807 -DE/DX = 0.0 ! ! B5 1.3985 -DE/DX = 0.0 ! ! B6 1.0815 -DE/DX = 0.0 ! ! B7 1.0863 -DE/DX = 0.0 ! ! B8 0.9429 -DE/DX = 0.0 ! ! A1 110.6855 -DE/DX = 0.0 ! ! A2 110.7799 -DE/DX = 0.0 ! ! A3 111.547 -DE/DX = 0.0 ! ! A4 110.0695 -DE/DX = 0.0 ! ! A5 107.1645 -DE/DX = 0.0 ! ! A6 111.8583 -DE/DX = 0.0 ! ! A7 110.2699 -DE/DX = 0.0 ! ! D1 -119.1515 -DE/DX = 0.0 ! ! D2 118.8935 -DE/DX = 0.0 ! ! D3 178.5834 -DE/DX = 0.0 ! ! D4 119.2643 -DE/DX = 0.0 ! ! D5 -122.7348 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 12 14:12:31 2007.