Entering Gaussian System, Link 0=g03 Input=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-11-v.com Output=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-11-v.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-18393.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 18395. 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=11v-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 14:34:38 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 1.51731 B2 1.80129 B3 1.07897 B4 1.07991 B5 1.39188 B6 1.08715 B7 1.08453 B8 0.94412 A1 111.10978 A2 110.95703 A3 111.38386 A4 112.80781 A5 111.74073 A6 106.72241 A7 109.69737 D1 -118.25606 D2 118.70563 D3 65.71056 D4 124.23943 D5 -118.0493 D6 -67.23612 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 14:34:38 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 1.5173 calculate D2E/DX2 analytically ! ! B2 1.8013 calculate D2E/DX2 analytically ! ! B3 1.079 calculate D2E/DX2 analytically ! ! B4 1.0799 calculate D2E/DX2 analytically ! ! B5 1.3919 calculate D2E/DX2 analytically ! ! B6 1.0871 calculate D2E/DX2 analytically ! ! B7 1.0845 calculate D2E/DX2 analytically ! ! B8 0.9441 calculate D2E/DX2 analytically ! ! A1 111.1098 calculate D2E/DX2 analytically ! ! A2 110.957 calculate D2E/DX2 analytically ! ! A3 111.3839 calculate D2E/DX2 analytically ! ! A4 112.8078 calculate D2E/DX2 analytically ! ! A5 111.7407 calculate D2E/DX2 analytically ! ! A6 106.7224 calculate D2E/DX2 analytically ! ! A7 109.6974 calculate D2E/DX2 analytically ! ! D1 -118.2561 calculate D2E/DX2 analytically ! ! D2 118.7056 calculate D2E/DX2 analytically ! ! D3 65.7106 calculate D2E/DX2 analytically ! ! D4 124.2394 calculate D2E/DX2 analytically ! ! D5 -118.0493 calculate D2E/DX2 analytically ! ! D6 -67.2361 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 14:34:38 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 1.517313 3 17 0 1.680412 0.000000 2.166059 4 1 0 -0.477010 -0.887534 1.903227 5 1 0 -0.482984 0.881982 1.911064 6 8 0 0.527777 -1.169472 -0.539550 7 1 0 0.517622 0.882492 -0.367654 8 1 0 -1.031732 0.057696 -0.329258 9 1 0 1.450365 -1.221209 -0.345860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517313 0.000000 3 Cl 2.741459 1.801293 0.000000 4 H 2.153492 1.078974 2.347608 0.000000 5 H 2.159475 1.079910 2.350148 1.769543 0.000000 6 O 1.391879 2.424232 3.164894 2.656359 3.351956 7 H 1.087149 2.144720 2.924136 3.046175 2.488728 8 H 1.084532 2.116040 3.685873 2.486999 2.449411 9 H 1.927311 2.658255 2.802501 2.980688 3.640735 6 7 8 9 6 O 0.000000 7 H 2.059176 0.000000 8 H 1.995553 1.755637 0.000000 9 H 0.944118 2.301312 2.792253 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): 13.1588802 3.4216142 2.9419028 Leave Link 202 at Fri Oct 12 14:34:39 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 164.2368802584 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 14:34:39 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 14:34:39 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 14:34:39 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= -612.808879328862 Leave Link 401 at Fri Oct 12 14:34:40 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= -612.819930063172 DIIS: error= 7.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.819930063172 IErMin= 1 ErrMin= 7.00D-02 ErrMax= 7.00D-02 EMaxC= 1.00D-01 BMatC= 3.06D-01 BMatP= 3.06D-01 IDIUse=3 WtCom= 3.00D-01 WtEn= 7.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 GapD= 0.708 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.68D-03 MaxDP=9.99D-02 OVMax= 1.05D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.61D-03 CP: 9.80D-01 E= -612.961318546334 Delta-E= -0.141388483162 Rises=F Damp=F DIIS: error= 1.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.961318546334 IErMin= 2 ErrMin= 1.33D-02 ErrMax= 1.33D-02 EMaxC= 1.00D-01 BMatC= 3.84D-02 BMatP= 3.06D-01 IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 Coeff-Com: 0.194D+00 0.806D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.169D+00 0.831D+00 Gap= 0.672 Goal= None Shift= 0.000 RMSDP=2.24D-03 MaxDP=3.89D-02 DE=-1.41D-01 OVMax= 4.03D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.53D-03 CP: 9.85D-01 7.12D-01 E= -612.989432610633 Delta-E= -0.028114064299 Rises=F Damp=F DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.989432610633 IErMin= 3 ErrMin= 3.55D-03 ErrMax= 3.55D-03 EMaxC= 1.00D-01 BMatC= 2.79D-03 BMatP= 3.84D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02 Coeff-Com: -0.215D-01 0.180D+00 0.842D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.207D-01 0.173D+00 0.847D+00 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=4.86D-04 MaxDP=1.03D-02 DE=-2.81D-02 OVMax= 1.18D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.42D-04 CP: 9.84D-01 7.78D-01 8.73D-01 E= -612.991807840105 Delta-E= -0.002375229472 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991807840105 IErMin= 4 ErrMin= 4.31D-04 ErrMax= 4.31D-04 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 2.79D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: -0.324D-02-0.609D-04 0.786D-01 0.925D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.323D-02-0.607D-04 0.783D-01 0.925D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=9.14D-05 MaxDP=2.25D-03 DE=-2.38D-03 OVMax= 1.74D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.45D-05 CP: 9.84D-01 7.79D-01 9.14D-01 1.05D+00 E= -612.991853428618 Delta-E= -0.000045588513 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.991853428618 IErMin= 5 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 4.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.135D-02-0.181D-01-0.671D-01 0.131D+00 0.953D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.135D-02-0.181D-01-0.670D-01 0.130D+00 0.953D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=5.27D-04 DE=-4.56D-05 OVMax= 6.45D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.34D-05 CP: 9.84D-01 7.79D-01 9.24D-01 1.12D+00 1.13D+00 E= -612.991860279766 Delta-E= -0.000006851148 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.991860279766 IErMin= 6 ErrMin= 4.69D-05 ErrMax= 4.69D-05 EMaxC= 1.00D-01 BMatC= 2.93D-07 BMatP= 5.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.285D-02-0.140D-01-0.426D-01 0.135D+00 0.924D+00 Coeff: 0.370D-03-0.285D-02-0.140D-01-0.426D-01 0.135D+00 0.924D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=9.73D-06 MaxDP=2.79D-04 DE=-6.85D-06 OVMax= 2.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.991860186263 Delta-E= 0.000000093502 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.991860186263 IErMin= 1 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=9.73D-06 MaxDP=2.79D-04 DE= 9.35D-08 OVMax= 6.73D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.61D-06 CP: 1.00D+00 E= -612.991860236206 Delta-E= -0.000000049943 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.991860236206 IErMin= 2 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 4.93D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-01 0.948D+00 Coeff: 0.520D-01 0.948D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=3.26D-05 DE=-4.99D-08 OVMax= 4.24D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.26D+00 E= -612.991860247195 Delta-E= -0.000000010989 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.991860247195 IErMin= 3 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 4.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D+00 0.460D-01 0.124D+01 Coeff: -0.284D+00 0.460D-01 0.124D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.86D-05 DE=-1.10D-08 OVMax= 2.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.61D+00 1.34D+00 E= -612.991860250839 Delta-E= -0.000000003644 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991860250839 IErMin= 4 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-01-0.127D-01 0.208D+00 0.857D+00 Coeff: -0.530D-01-0.127D-01 0.208D+00 0.857D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.93D-06 DE=-3.64D-09 OVMax= 2.34D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 1.63D+00 1.38D+00 1.16D+00 E= -612.991860250884 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.991860250884 IErMin= 5 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-01-0.274D-02-0.140D+00 0.318D-01 0.108D+01 Coeff: 0.314D-01-0.274D-02-0.140D+00 0.318D-01 0.108D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=4.73D-08 MaxDP=9.77D-07 DE=-4.55D-11 OVMax= 1.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.63D+00 1.40D+00 1.32D+00 1.26D+00 E= -612.991860250904 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.991860250904 IErMin= 6 ErrMin= 4.54D-08 ErrMax= 4.54D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-02 0.288D-03-0.265D-01-0.562D-01 0.984D-01 0.978D+00 Coeff: 0.619D-02 0.288D-03-0.265D-01-0.562D-01 0.984D-01 0.978D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.88D-07 DE=-1.99D-11 OVMax= 3.74D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 6.19D-09 CP: 1.00D+00 1.63D+00 1.40D+00 1.36D+00 1.33D+00 CP: 1.25D+00 E= -612.991860250916 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.991860250916 IErMin= 7 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 2.60D-14 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.176D-03 0.194D-01-0.224D-03-0.138D+00-0.748D-01 Coeff-Com: 0.120D+01 Coeff: -0.424D-02 0.176D-03 0.194D-01-0.224D-03-0.138D+00-0.748D-01 Coeff: 0.120D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=1.30D-07 DE=-1.23D-11 OVMax= 1.79D-07 SCF Done: E(RHF) = -612.991860251 A.U. after 13 cycles Convg = 0.6076D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126116904871D+02 PE=-1.783174034969D+03 EE= 3.933336039724D+02 Leave Link 502 at Fri Oct 12 14:34:46 2007, MaxMem= 6291456 cpu: 11.9 (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 14:34:46 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= 8.53D-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 14:34:56 2007, MaxMem= 6291456 cpu: 17.5 (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 14:34:57 2007, MaxMem= 6291456 cpu: 0.6 (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 14:34:57 2007, MaxMem= 6291456 cpu: 0.1 (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 14:35:05 2007, MaxMem= 6291456 cpu: 7.7 (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. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 181 with in-core refinement. Isotropic polarizability for W= 0.000000 33.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Oct 12 14:36:04 2007, MaxMem= 6291456 cpu: 59.1 (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 -- -104.81661 -20.56898 -11.29780 -11.29438 -10.55072 Alpha occ. eigenvalues -- -8.01999 -8.01689 -8.01677 -1.38139 -1.14047 Alpha occ. eigenvalues -- -0.99597 -0.85252 -0.71834 -0.66142 -0.62452 Alpha occ. eigenvalues -- -0.59880 -0.54541 -0.49915 -0.47065 -0.44178 Alpha occ. eigenvalues -- -0.43501 Alpha virt. eigenvalues -- 0.19119 0.23375 0.25665 0.28256 0.29408 Alpha virt. eigenvalues -- 0.31823 0.38468 0.40010 0.58993 0.63064 Alpha virt. eigenvalues -- 0.64993 0.67934 0.71688 0.77355 0.77884 Alpha virt. eigenvalues -- 0.80968 0.86739 0.90574 1.02752 1.09077 Alpha virt. eigenvalues -- 1.09814 1.11529 1.13886 1.15383 1.16550 Alpha virt. eigenvalues -- 1.19467 1.21295 1.22484 1.28567 1.33269 Alpha virt. eigenvalues -- 1.37478 1.46398 1.58230 1.65676 1.76313 Alpha virt. eigenvalues -- 1.79737 1.85754 1.94886 2.06699 2.13535 Alpha virt. eigenvalues -- 2.17450 2.32193 2.36445 2.37842 2.41751 Alpha virt. eigenvalues -- 2.48927 2.57026 2.63686 2.68623 2.70351 Alpha virt. eigenvalues -- 2.81431 2.85975 2.92736 2.99892 3.06842 Alpha virt. eigenvalues -- 3.13822 3.18022 3.22444 3.35317 3.61786 Alpha virt. eigenvalues -- 3.65286 3.75773 3.87089 3.92999 4.30504 Alpha virt. eigenvalues -- 4.64039 4.78764 4.95951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.673101 0.320161 -0.059263 -0.033116 -0.033328 0.226020 2 C 0.320161 5.180732 0.194193 0.393579 0.383827 -0.058890 3 Cl -0.059263 0.194193 17.081132 -0.050240 -0.046502 -0.000069 4 H -0.033116 0.393579 -0.050240 0.527598 -0.024284 0.001641 5 H -0.033328 0.383827 -0.046502 -0.024284 0.549283 0.003066 6 O 0.226020 -0.058890 -0.000069 0.001641 0.003066 8.219287 7 H 0.412875 -0.058239 -0.002837 0.004872 0.000577 -0.036902 8 H 0.412991 -0.046195 0.005048 -0.003742 -0.000686 -0.037957 9 H -0.028884 -0.006030 0.007718 -0.000314 0.000050 0.318742 7 8 9 1 C 0.412875 0.412991 -0.028884 2 C -0.058239 -0.046195 -0.006030 3 Cl -0.002837 0.005048 0.007718 4 H 0.004872 -0.003742 -0.000314 5 H 0.000577 -0.000686 0.000050 6 O -0.036902 -0.037957 0.318742 7 H 0.601567 -0.035580 -0.004989 8 H -0.035580 0.564417 0.005578 9 H -0.004989 0.005578 0.357100 Mulliken atomic charges: 1 1 C 0.109443 2 C -0.303138 3 Cl -0.129178 4 H 0.184006 5 H 0.167997 6 O -0.634939 7 H 0.118655 8 H 0.136126 9 H 0.351028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.364224 2 C 0.048866 3 Cl -0.129178 4 H 0.000000 5 H 0.000000 6 O -0.283911 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.559324 2 C 0.411480 3 Cl -0.413142 4 H -0.029075 5 H -0.034683 6 O -0.693029 7 H -0.070323 8 H -0.042603 9 H 0.312051 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446398 2 C 0.347723 3 Cl -0.413142 4 H 0.000000 5 H 0.000000 6 O -0.380979 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 690.0604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1936 Y= 1.1322 Z= -0.0489 Tot= 1.6459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0298 YY= -33.1614 ZZ= -35.6477 XY= -1.4442 XZ= -4.5528 YZ= -1.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2498 YY= 0.1182 ZZ= -2.3681 XY= -1.4442 XZ= -4.5528 YZ= -1.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.9867 YYY= 21.5893 ZZZ= -111.6562 XYY= -23.4386 XXY= 2.0097 XXZ= -40.7278 XZZ= -34.0997 YZZ= 7.4381 YYZ= -32.6896 XYZ= 0.1037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.9226 YYYY= -94.3430 ZZZZ= -534.8717 XXXY= 4.1496 XXXZ= -134.2564 YYYX= 9.0454 YYYZ= -12.2141 ZZZX= -152.0168 ZZZY= -11.5073 XXYY= -56.7532 XXZZ= -137.3355 YYZZ= -100.2319 XXYZ= -2.1102 YYXZ= -47.8037 ZZXY= 4.4005 N-N= 1.642368802584D+02 E-N=-1.783174033748D+03 KE= 6.126116904871D+02 Exact polarizability: 39.359 -1.005 28.131 5.624 0.988 32.022 Approx polarizability: 34.909 -0.548 25.913 3.933 0.675 26.675 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 12 14:36:05 2007, MaxMem= 6291456 cpu: 0.8 (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 14:36:06 2007, MaxMem= 6291456 cpu: 0.6 (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 14:36:07 2007, MaxMem= 6291456 cpu: 0.2 (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 14:36:25 2007, MaxMem= 6291456 cpu: 18.5 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-4.69602840D-01 4.45437673D-01-1.92299815D-02 Polarizability= 3.93586862D+01-1.00481804D+00 2.81313773D+01 5.62385550D+00 9.87548817D-01 3.20215639D+01 HyperPolar =-3.79036713D+01 4.23052869D+00-1.65305519D+01 3.30437090D+01-7.26728887D+00-4.19267769D+00 7.88461991D+00-1.13363906D+01 8.25435990D+00 -5.55446426D+00 Full mass-weighted force constant matrix: Low frequencies --- 0.0032 0.0036 0.0043 0.6286 3.1971 5.0900 Low frequencies --- 162.5666 300.3720 397.9841 Diagonal vibrational polarizability: 7.8798060 11.9893504 28.9255024 Diagonal vibrational hyperpolarizability: -40.0439298 -20.1712238 14.1724047 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 -- 162.5666 300.3720 397.9841 Red. masses -- 4.1695 2.0433 1.2024 Frc consts -- 0.0649 0.1086 0.1122 IR Inten -- 7.1340 17.1479 157.1554 Raman Activ -- 0.4258 0.3435 3.1202 Depolar (P) -- 0.7405 0.3756 0.6240 Depolar (U) -- 0.8509 0.5461 0.7685 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 -0.04 -0.12 -0.10 -0.05 0.05 0.03 0.02 2 6 0.09 -0.16 -0.04 0.07 0.11 -0.03 0.00 -0.01 0.01 3 17 0.03 0.10 0.13 0.03 -0.01 0.10 -0.02 0.00 -0.02 4 1 0.21 -0.29 -0.17 -0.06 0.26 0.15 0.01 -0.05 -0.06 5 1 -0.10 -0.29 0.03 0.18 0.25 -0.19 -0.04 -0.04 0.04 6 8 -0.24 -0.08 -0.21 0.00 -0.01 -0.11 -0.02 -0.04 0.08 7 1 0.37 -0.09 0.07 -0.40 -0.01 -0.24 0.15 -0.02 0.04 8 1 0.14 0.35 -0.03 -0.21 -0.34 0.17 0.07 0.12 -0.03 9 1 -0.23 -0.35 -0.30 0.10 0.28 -0.47 0.20 0.44 -0.84 4 5 6 A A A Frequencies -- 509.8737 710.7832 936.3296 Red. masses -- 2.6341 4.2374 1.8904 Frc consts -- 0.4035 1.2613 0.9765 IR Inten -- 14.7676 55.4715 2.6035 Raman Activ -- 2.1431 18.7133 5.2124 Depolar (P) -- 0.6699 0.2813 0.3656 Depolar (U) -- 0.8023 0.4391 0.5354 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 0.16 0.07 0.02 0.10 0.02 0.06 -0.04 2 6 -0.05 0.05 0.18 0.43 0.01 0.01 -0.05 0.16 0.16 3 17 -0.05 0.01 -0.05 -0.17 0.00 -0.05 0.00 -0.01 -0.01 4 1 -0.26 0.31 0.51 0.36 -0.04 -0.18 0.31 -0.20 -0.24 5 1 0.14 0.31 -0.16 0.22 -0.11 0.03 -0.40 -0.22 0.60 6 8 0.03 -0.01 -0.18 -0.02 0.02 0.02 0.04 -0.09 -0.08 7 1 0.25 -0.11 0.37 -0.26 0.07 -0.25 -0.10 0.01 -0.30 8 1 0.16 0.08 0.05 -0.09 -0.23 0.57 0.00 -0.17 -0.02 9 1 0.02 -0.18 -0.18 -0.04 -0.16 0.08 0.04 -0.18 -0.09 7 8 9 A A A Frequencies -- 1017.9900 1148.2883 1218.1843 Red. masses -- 1.8581 1.5902 2.7921 Frc consts -- 1.1345 1.2354 2.4412 IR Inten -- 24.3032 7.5986 117.0889 Raman Activ -- 5.0615 2.9848 4.5943 Depolar (P) -- 0.7357 0.3922 0.6618 Depolar (U) -- 0.8477 0.5634 0.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.15 -0.07 -0.11 0.09 -0.12 0.19 0.17 2 6 -0.12 0.04 -0.12 0.03 0.12 -0.09 -0.01 -0.01 -0.08 3 17 0.03 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 4 1 -0.09 -0.07 -0.35 0.51 -0.12 -0.08 -0.37 0.04 -0.41 5 1 -0.33 -0.02 -0.27 -0.44 -0.12 -0.13 0.26 0.06 0.07 6 8 -0.03 0.04 0.01 0.01 0.02 -0.02 0.09 -0.20 -0.09 7 1 -0.29 0.12 -0.09 0.29 -0.25 0.28 0.00 0.11 0.18 8 1 0.00 -0.38 0.48 0.00 0.33 -0.05 -0.18 0.41 0.40 9 1 -0.01 -0.32 -0.18 -0.01 0.29 0.16 0.08 0.21 0.16 10 11 12 A A A Frequencies -- 1292.7005 1337.6316 1453.5236 Red. masses -- 1.1966 1.2320 1.2700 Frc consts -- 1.1781 1.2988 1.5809 IR Inten -- 6.0547 19.0644 40.5933 Raman Activ -- 6.3626 8.4120 0.7746 Depolar (P) -- 0.7499 0.6225 0.7068 Depolar (U) -- 0.8571 0.7674 0.8282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.02 0.04 0.08 -0.06 -0.07 0.00 0.00 2 6 0.02 0.01 -0.05 -0.01 -0.04 0.06 0.09 0.00 0.10 3 17 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 0.34 0.01 0.33 0.17 0.02 0.41 -0.46 0.03 -0.48 5 1 -0.07 0.00 -0.14 -0.45 0.00 -0.53 -0.43 -0.02 -0.46 6 8 0.02 -0.04 0.01 0.00 -0.05 -0.01 0.01 0.01 0.01 7 1 -0.19 0.34 0.42 -0.09 0.11 -0.18 0.04 -0.03 0.04 8 1 0.05 -0.15 -0.33 -0.09 0.14 0.34 0.04 -0.03 -0.33 9 1 0.05 -0.46 -0.25 -0.01 0.27 0.16 0.01 -0.16 -0.08 13 14 15 A A A Frequencies -- 1511.0531 1557.1476 1605.2900 Red. masses -- 1.1690 1.3401 1.1189 Frc consts -- 1.5726 1.9144 1.6988 IR Inten -- 25.5015 44.4253 14.4602 Raman Activ -- 10.5017 3.3812 9.6346 Depolar (P) -- 0.7356 0.7265 0.7468 Depolar (U) -- 0.8476 0.8416 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.02 0.00 0.08 0.15 0.01 0.01 0.03 2 6 -0.01 -0.02 -0.02 -0.01 -0.03 -0.02 0.05 0.00 -0.08 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.04 0.18 0.17 -0.06 0.11 -0.41 0.43 0.37 5 1 -0.03 -0.03 -0.02 0.10 0.08 -0.16 -0.40 -0.43 0.36 6 8 0.06 0.04 0.02 -0.02 -0.01 -0.03 -0.01 0.00 0.00 7 1 0.17 -0.34 -0.44 0.03 -0.25 -0.59 0.04 -0.03 -0.03 8 1 -0.13 0.40 0.21 0.20 -0.29 -0.54 0.04 -0.12 -0.06 9 1 0.08 -0.55 -0.28 -0.03 0.20 0.10 -0.01 0.07 0.04 16 17 18 A A A Frequencies -- 1638.8703 3190.9303 3246.5309 Red. masses -- 1.0983 1.0645 1.0981 Frc consts -- 1.7380 6.3863 6.8192 IR Inten -- 0.9296 51.3744 18.2572 Raman Activ -- 10.0047 98.0121 92.7789 Depolar (P) -- 0.7170 0.1353 0.7270 Depolar (U) -- 0.8352 0.2383 0.8420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.00 -0.06 0.04 -0.08 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.05 -0.03 0.01 -0.01 -0.02 0.01 -0.10 -0.20 0.08 5 1 0.01 0.04 -0.06 0.03 -0.05 -0.01 -0.09 0.18 0.08 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.64 -0.25 0.20 0.44 0.72 -0.31 0.19 0.31 -0.14 8 1 -0.16 -0.62 0.26 -0.40 0.01 -0.12 0.81 -0.04 0.27 9 1 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 3268.3305 3336.7609 4172.3196 Red. masses -- 1.0634 1.1120 1.0666 Frc consts -- 6.6928 7.2948 10.9398 IR Inten -- 37.7577 10.6651 53.4758 Raman Activ -- 109.3495 59.2611 39.3774 Depolar (P) -- 0.0525 0.7451 0.2491 Depolar (U) -- 0.0998 0.8539 0.3988 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.05 -0.01 -0.04 0.00 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 -0.25 -0.50 0.21 -0.33 -0.63 0.28 0.00 0.00 0.00 5 1 -0.31 0.61 0.27 0.27 -0.52 -0.24 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.01 7 1 -0.05 -0.08 0.04 -0.03 -0.05 0.03 0.00 0.00 0.00 8 1 -0.28 0.01 -0.10 -0.02 0.00 -0.01 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.98 0.06 -0.20 ------------------- - 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 -- 137.15006 527.45315 613.46051 X 0.45632 0.80947 0.36951 Y 0.24113 -0.51222 0.82431 Z 0.85652 -0.28705 -0.42892 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.63153 0.16421 0.14119 Rotational constants (GHZ): 13.15888 3.42161 2.94190 Zero-point vibrational energy 203445.7 (Joules/Mol) 48.62468 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.90 432.17 572.61 733.59 1022.66 (Kelvin) 1347.17 1464.66 1652.13 1752.69 1859.91 1924.55 2091.29 2174.07 2240.39 2309.65 2357.97 4591.03 4671.03 4702.39 4800.85 6003.03 Zero-point correction= 0.077488 (Hartree/Particle) Thermal correction to Energy= 0.082158 Thermal correction to Enthalpy= 0.083102 Thermal correction to Gibbs Free Energy= 0.049567 Sum of electronic and zero-point Energies= -612.914372 Sum of electronic and thermal Energies= -612.909702 Sum of electronic and thermal Enthalpies= -612.908758 Sum of electronic and thermal Free Energies= -612.942293 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.555 14.880 70.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.053 Rotational 0.889 2.981 25.299 Vibrational 49.778 8.919 6.230 Vibration 1 0.623 1.888 2.520 Vibration 2 0.693 1.673 1.415 Vibration 3 0.764 1.474 0.970 Vibration 4 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.158802D-22 -22.799143 -52.496967 Total V=0 0.696556D+13 12.842956 29.571999 Vib (Bot) 0.748710D-35 -35.125686 -80.879882 Vib (Bot) 1 0.124260D+01 0.094331 0.217204 Vib (Bot) 2 0.633005D+00 -0.198593 -0.457277 Vib (Bot) 3 0.448508D+00 -0.348230 -0.801829 Vib (Bot) 4 0.319505D+00 -0.495522 -1.140981 Vib (V=0) 0.328407D+01 0.516413 1.189084 Vib (V=0) 1 0.183942D+01 0.264681 0.609451 Vib (V=0) 2 0.130666D+01 0.116162 0.267472 Vib (V=0) 3 0.117168D+01 0.068810 0.158442 Vib (V=0) 4 0.109337D+01 0.038766 0.089261 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281264D+08 7.449114 17.152218 Rotational 0.754101D+05 4.877430 11.230697 2-ClEtOH IR Spectrum 4 3 333 111 11 11 1 1 1 1 3 221 665 54 32 2 1 0 9 7 5 3 3 1 7 3 649 305 15 39 1 4 1 3 1 1 9 0 6 2 7 871 957 14 83 8 8 8 6 1 0 8 0 3 X X XXX XXX XX XX X X X X X X X X X X XXX XX XX X X X X X X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X 2-ClEtOH Raman Spectrum 4 3 333 111 11 11 1 1 1 1 3 221 665 54 32 2 1 0 9 7 5 3 3 1 7 3 649 305 15 39 1 4 1 3 1 1 9 0 6 2 7 871 957 14 83 8 8 8 6 1 0 8 0 3 X X XXX XXX XX XX X X X X X X X X X X X XXX XX X X X X X XXX X X X XXX X X XXX X X XXX X X XXX X XXX X XXX X XXX X XXX XXX XXX XXX XXX XXX XXX X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024840 0.000017912 0.000001250 2 6 0.000039016 -0.000029179 -0.000005781 3 17 -0.000018562 0.000004177 -0.000006103 4 1 -0.000008949 -0.000001702 0.000012476 5 1 -0.000004665 -0.000002575 -0.000014020 6 8 -0.000027938 0.000027969 -0.000011309 7 1 -0.000005188 0.000002421 -0.000011588 8 1 0.000004596 -0.000015526 0.000007997 9 1 -0.000003151 -0.000003498 0.000027077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039016 RMS 0.000016272 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000013( 1) 3 Cl 2 -0.000020( 2) 1 0.000003( 9) 4 H 2 0.000010( 3) 1 0.000020( 10) 3 -0.000013( 16) 0 5 H 2 -0.000005( 4) 1 -0.000027( 11) 3 0.000010( 17) 0 6 O 1 -0.000038( 5) 2 -0.000036( 12) 3 0.000010( 18) 0 7 H 1 0.000003( 6) 6 -0.000004( 13) 2 0.000024( 19) 0 8 H 1 -0.000008( 7) 6 -0.000020( 14) 2 0.000026( 20) 0 9 H 6 0.000003( 8) 1 -0.000018( 15) 2 0.000043( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000042599 RMS 0.000020502 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.715925D+00 2 0.254535D-01 0.638462D+00 3 0.118237D-01 -0.255594D-01 0.560046D+00 4 -0.837528D-01 -0.580813D-02 -0.197342D-02 0.430567D+00 5 -0.300356D-02 -0.997805D-01 0.209511D-01 -0.319480D-02 0.692541D+00 6 0.104109D-01 0.112262D-01 -0.234207D+00 -0.902346D-01 -0.269144D-02 7 -0.249284D-01 0.211609D-02 -0.578372D-02 -0.127586D+00 -0.329134D-03 8 0.249017D-02 -0.405808D-03 -0.648819D-03 -0.352384D-03 -0.423085D-01 9 -0.410394D-01 -0.214470D-03 -0.120067D-01 -0.277233D-01 0.120945D-03 10 0.293328D-02 0.596871D-03 -0.364893D-03 -0.107577D+00 -0.109241D+00 11 0.116154D-02 0.879173D-03 -0.204772D-02 -0.109473D+00 -0.273207D+00 12 0.173629D-01 0.354961D-01 -0.121008D-01 0.516805D-01 0.885331D-01 13 0.122094D-02 -0.240900D-03 0.272252D-03 -0.107351D+00 0.108475D+00 14 -0.187411D-02 0.223202D-02 0.293847D-02 0.107604D+00 -0.268027D+00 15 0.167496D-01 -0.321071D-01 -0.265300D-02 0.527711D-01 -0.885573D-01 16 -0.142274D+00 0.853030D-01 0.343446D-01 -0.433274D-02 0.914682D-02 17 0.379297D-01 -0.249510D+00 -0.833868D-01 0.116926D-01 -0.133298D-01 18 0.590298D-02 -0.703757D-01 -0.113030D+00 0.231534D-01 -0.501784D-01 19 -0.138401D+00 -0.111065D+00 0.492936D-01 -0.977708D-05 0.263849D-03 20 -0.103943D+00 -0.227005D+00 0.775338D-01 -0.259382D-02 0.223912D-02 21 0.464082D-01 0.765752D-01 -0.975034D-01 0.222542D-01 0.330476D-01 22 -0.313393D+00 0.576636D-02 -0.826513D-01 -0.139038D-02 -0.111010D-02 23 -0.582495D-02 -0.603727D-01 0.170137D-02 0.143448D-02 0.890490D-03 24 -0.886102D-01 0.717612D-02 -0.919527D-01 -0.345434D-01 0.310338D-04 25 -0.173304D-01 -0.212148D-02 -0.496082D-02 0.143361D-02 -0.100660D-02 26 0.476103D-01 -0.449981D-02 0.851804D-02 0.691713D-03 0.981926D-03 27 0.209913D-01 -0.221698D-02 0.340809D-02 0.461557D-02 -0.125663D-02 6 7 8 9 10 6 0.529535D+00 7 -0.281615D-01 0.201230D+00 8 0.864838D-03 -0.192077D-03 0.276272D-01 9 -0.480017D-01 0.661560D-01 0.471853D-03 0.592933D-01 10 0.540940D-01 -0.296941D-01 -0.203403D-01 0.783848D-03 0.122174D+00 11 0.910716D-01 0.397653D-02 0.616970D-02 -0.144792D-02 0.115842D+00 12 -0.991394D-01 -0.137266D-01 -0.962016D-02 0.234633D-02 -0.467516D-01 13 0.545955D-01 -0.286302D-01 0.201442D-01 0.162013D-02 0.109551D-01 14 -0.907095D-01 -0.347319D-02 0.607280D-02 0.158321D-02 0.132574D-01 15 -0.104141D+00 -0.137021D-01 0.981898D-02 0.269048D-02 -0.693442D-02 16 0.387192D-02 0.499027D-02 -0.214684D-02 -0.294016D-03 -0.238591D-03 17 -0.124646D-01 -0.187666D-02 0.154833D-02 0.639561D-03 0.258450D-04 18 -0.187714D-01 0.589392D-03 -0.991428D-03 0.123160D-02 -0.989810D-03 19 -0.416547D-02 0.213787D-02 0.980461D-03 0.245293D-03 0.132647D-02 20 0.158885D-03 0.895101D-03 0.465757D-03 -0.354500D-03 -0.405563D-03 21 -0.156901D-01 0.135647D-03 -0.454029D-03 0.254906D-02 -0.543153D-03 22 -0.638860D-03 0.289809D-02 0.639431D-04 0.720025D-03 0.511723D-03 23 0.297868D-02 -0.210087D-03 0.113315D-02 -0.883457D-03 0.468568D-03 24 -0.964200D-02 -0.404424D-02 0.345319D-03 -0.740816D-02 0.669297D-03 25 0.228158D-03 -0.417094D-03 -0.647128D-03 -0.468654D-03 -0.390295D-03 26 -0.434684D-03 -0.906579D-03 -0.302604D-03 0.847781D-04 -0.203726D-03 27 0.570076D-04 -0.146296D-02 0.213445D-03 -0.694218D-03 0.368234D-04 11 12 13 14 15 11 0.282764D+00 12 -0.995730D-01 0.103586D+00 13 -0.125047D-01 -0.683109D-02 0.121824D+00 14 -0.198982D-01 -0.121378D-01 -0.115249D+00 0.277680D+00 15 0.115411D-01 0.713661D-02 -0.488059D-01 0.998716D-01 0.105421D+00 16 -0.119766D-03 -0.129222D-02 0.183749D-02 0.247254D-03 0.130889D-02 17 0.212141D-02 -0.176687D-02 -0.653139D-04 0.145613D-02 -0.235435D-02 18 0.491069D-03 0.502833D-02 -0.619446D-03 -0.364792D-03 -0.106859D-01 19 0.743746D-03 -0.187937D-03 -0.196671D-03 -0.123847D-03 0.333304D-03 20 0.115267D-02 -0.656048D-03 0.109171D-03 0.417007D-03 0.144189D-02 21 -0.688333D-03 -0.792853D-02 -0.141707D-03 -0.714460D-03 0.111291D-02 22 0.257294D-03 -0.462827D-03 0.524862D-03 -0.202871D-03 -0.978805D-03 23 0.343630D-05 -0.406904D-03 -0.451859D-03 0.104811D-03 0.167873D-04 24 0.640392D-03 0.148546D-02 0.522249D-03 -0.723618D-03 0.124258D-02 25 0.116540D-03 0.208887D-03 -0.183875D-03 -0.184754D-03 -0.741662D-03 26 0.146956D-04 0.131516D-03 -0.215807D-03 -0.374717D-04 0.328488D-03 27 0.128338D-04 -0.414368D-03 -0.611981D-03 0.256908D-03 -0.124219D-03 16 17 18 19 20 16 0.730638D+00 17 -0.125378D+00 0.352840D+00 18 0.873854D-01 0.137286D+00 0.165632D+00 19 0.130998D-01 0.217163D-01 -0.385279D-02 0.135188D+00 20 -0.579529D-02 -0.428201D-01 0.226404D-03 0.114254D+00 0.261008D+00 21 -0.667000D-02 -0.213843D-01 0.806307D-02 -0.545870D-01 -0.777295D-01 22 -0.175228D-01 0.909063D-02 -0.361248D-03 -0.151951D-01 -0.842831D-03 23 0.441338D-01 -0.803239D-02 0.684251D-02 -0.266406D-01 0.364904D-02 24 0.214732D-01 -0.549998D-02 0.639662D-02 0.139035D-01 -0.569556D-03 25 -0.586197D+00 0.468648D-01 -0.111208D+00 0.204987D-02 -0.167866D-02 26 -0.539105D-02 -0.442734D-01 -0.229361D-01 -0.129100D-03 0.893559D-03 27 -0.140128D+00 -0.110691D-01 -0.438643D-01 -0.982613D-03 -0.514479D-04 21 22 23 24 25 21 0.102799D+00 22 -0.619013D-02 0.341804D+00 23 -0.991109D-02 -0.157510D-01 0.687517D-01 24 0.639347D-02 0.893678D-01 0.191664D-02 0.942662D-01 25 -0.666053D-03 0.176194D-02 0.284154D-02 0.126173D-02 0.599274D+00 26 0.125881D-02 0.272854D-02 -0.612753D-02 -0.331635D-02 -0.441842D-01 27 0.204730D-03 0.119536D-02 -0.225453D-02 -0.781397D-03 0.116346D+00 26 27 26 0.533507D-01 27 0.163655D-01 0.422087D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.319620D+00 2 0.157376D-01 0.227274D+00 3 0.314608D-02 0.522152D-02 0.386084D+00 4 0.265392D-02 0.519649D-02 0.228084D-02 0.383197D+00 5 0.238235D-01 0.371681D-02 0.121886D-02 0.707386D-03 0.438487D+00 6 0.543079D-02 0.121258D-02 -0.730779D-03 0.753849D-03 0.175377D-01 7 0.573306D-02 -0.890599D-03 0.643577D-03 0.848864D-03 0.127207D-01 8 -0.100289D-02 -0.831782D-03 0.105183D-03 -0.251613D-03 -0.624874D-03 9 0.388979D-01 0.444028D-02 -0.718353D-03 -0.117534D-02 -0.892038D-02 10 0.279577D-01 -0.301919D-01 0.334066D-02 -0.110735D-01 -0.275382D-02 11 0.222228D-01 -0.300432D-01 -0.103154D-01 0.464621D-02 0.128204D-01 12 0.115428D-01 -0.668347D-02 -0.880614D-02 0.906230D-02 0.727813D-01 13 -0.172966D-01 -0.530004D-03 -0.194486D-02 0.712670D-03 0.638899D-01 14 -0.112411D-01 -0.812336D-02 -0.787566D-03 0.311940D-03 0.670484D-01 15 0.773346D-03 0.261459D-02 -0.288651D-04 -0.700507D-03 0.483525D-01 16 0.563929D-03 -0.488611D-01 0.948630D-02 0.115163D-01 0.226533D-02 17 0.306539D-03 0.459802D-01 -0.106266D-01 -0.992453D-02 -0.120623D-02 18 0.574651D-02 -0.291417D-02 0.372968D-03 0.101023D-03 -0.467119D-02 19 0.337333D-01 -0.399942D-02 0.439186D-02 0.127624D-03 0.797138D-03 20 -0.237919D-01 -0.114492D-01 0.228279D-03 -0.456677D-03 0.358963D-02 21 -0.150136D-02 -0.144880D-02 -0.404061D-03 0.591569D-03 0.892082D-03 6 7 8 9 10 6 0.362964D+00 7 0.399010D-02 0.371370D+00 8 -0.289528D-03 -0.196883D-02 0.625202D+00 9 -0.536280D-02 0.670602D-02 -0.111458D-02 0.385187D+00 10 0.506686D-02 -0.573181D-03 0.162196D-03 0.535716D-01 0.253153D+00 11 0.148574D-02 0.537596D-03 -0.148260D-02 0.564784D-01 0.496308D-01 12 -0.674555D-02 -0.613196D-02 -0.540324D-02 -0.821110D-02 -0.366327D-01 13 -0.711484D-02 -0.555864D-02 -0.501973D-02 0.860445D-02 -0.193243D-01 14 -0.586968D-02 -0.382128D-02 0.554284D-02 -0.230845D-01 0.257156D-02 15 0.114945D-03 0.368451D-02 0.192019D-01 -0.188641D-02 0.401595D-03 16 -0.557296D-03 -0.719739D-03 -0.712580D-03 0.737698D-01 0.173631D-01 17 -0.547167D-03 0.754780D-03 0.603822D-03 -0.755499D-01 0.573459D-01 18 0.206612D-02 -0.299612D-03 -0.192515D-02 0.373089D-02 0.682656D-02 19 -0.203642D-02 -0.156856D-01 -0.143597D-02 -0.952069D-02 0.220834D-01 20 0.159893D-01 0.323651D-03 -0.165199D-02 -0.264051D-01 0.645282D-02 21 -0.964733D-03 0.762811D-03 -0.316257D-02 -0.137404D-02 -0.136768D-02 11 12 13 14 15 11 0.254248D+00 12 0.528311D-01 0.409702D+00 13 0.507079D-02 0.650489D-01 0.314749D+00 14 0.306789D-02 0.451678D-01 0.325378D-01 0.307459D+00 15 -0.479086D-03 0.172311D-03 -0.582239D-02 0.279753D-01 0.204438D+00 16 -0.574919D-01 0.223219D-02 -0.429096D-02 0.179474D-02 0.437545D-03 17 -0.135656D-01 -0.462566D-02 -0.205288D-03 0.110277D-02 -0.124847D-02 18 -0.153115D-02 0.118712D-01 -0.819246D-02 0.103184D-01 -0.953023D-04 19 -0.418181D-02 -0.673128D-01 -0.983289D-02 0.509101D-01 0.149377D-02 20 0.588905D-02 0.573482D-01 -0.484273D-01 0.836224D-02 0.743943D-03 21 -0.886395D-03 -0.735513D-02 0.162967D-02 0.281922D-02 0.123880D-02 16 17 18 19 20 16 0.223172D+00 17 -0.860759D-01 0.219093D+00 18 0.111039D-01 0.879998D-02 0.482256D-01 19 -0.168867D-02 -0.189916D-02 -0.515021D-02 0.223811D+00 20 -0.259493D-03 -0.597633D-03 -0.278936D-02 -0.105072D+00 0.232108D+00 21 0.623207D-03 0.636558D-03 0.372014D-02 0.317358D-02 0.168738D-02 21 21 0.152659D-01 Leave Link 716 at Fri Oct 12 14:36:27 2007, MaxMem= 6291456 cpu: 0.9 (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 --- 0.01427 0.04395 0.08224 0.10315 0.12808 Eigenvalues --- 0.18801 0.19890 0.24019 0.25373 0.29494 Eigenvalues --- 0.30745 0.32203 0.35980 0.36664 0.38111 Eigenvalues --- 0.38769 0.39560 0.43626 0.49084 0.58334 Eigenvalues --- 0.62660 Angle between quadratic step and forces= 56.66 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.86731 -0.00001 0.00000 -0.00003 -0.00003 2.86727 B2 3.40395 -0.00002 0.00000 -0.00010 -0.00010 3.40385 B3 2.03896 0.00001 0.00000 0.00003 0.00003 2.03899 B4 2.04073 -0.00001 0.00000 -0.00001 -0.00001 2.04073 B5 2.63027 -0.00004 0.00000 -0.00007 -0.00007 2.63021 B6 2.05441 0.00000 0.00000 0.00001 0.00001 2.05443 B7 2.04947 -0.00001 0.00000 -0.00002 -0.00002 2.04945 B8 1.78412 0.00000 0.00000 0.00002 0.00002 1.78415 A1 1.93923 0.00000 0.00000 0.00007 0.00007 1.93930 A2 1.93657 0.00002 0.00000 0.00011 0.00011 1.93667 A3 1.94402 -0.00003 0.00000 -0.00018 -0.00018 1.94383 A4 1.96887 -0.00004 0.00000 0.00002 0.00002 1.96888 A5 1.95024 0.00000 0.00000 0.00003 0.00003 1.95027 A6 1.86266 -0.00002 0.00000 -0.00011 -0.00011 1.86255 A7 1.91458 -0.00002 0.00000 -0.00008 -0.00008 1.91450 D1 -2.06396 -0.00001 0.00000 -0.00018 -0.00018 -2.06414 D2 2.07180 0.00001 0.00000 -0.00002 -0.00002 2.07178 D3 1.14687 0.00001 0.00000 0.00005 0.00005 1.14692 D4 2.16839 0.00002 0.00000 0.00017 0.00017 2.16856 D5 -2.06035 0.00003 0.00000 0.00018 0.00018 -2.06017 D6 -1.17349 0.00004 0.00000 0.00277 0.00277 -1.17073 Item Value Threshold Converged? 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 12 14:36:31 2007.