Entering Gaussian System, Link 0=g03 Input=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-11.com Output=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-11.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-10402.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 10404. 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=11-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 opt hf/6-31g(d,p) nosymm geom=connectivity --------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,15=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; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Oct 12 13:50:26 2007, MaxMem= 6291456 cpu: 1.6 (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 1.54 B2 1.76 B3 1.07 B4 1.07 B5 1.43 B6 1.07 B7 1.07 B8 0.96 A1 109.47123 A2 109.47124 A3 109.47124 A4 109.47123 A5 109.47123 A6 109.4712 A7 109.49993 D1 -120.00002 D2 120.00002 D3 52.50003 D4 119.99996 D5 -120.00002 D6 -67.49998 6 tetrahedral angles replaced. 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 13:50:27 2007, MaxMem= 6291456 cpu: 1.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.43 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.76 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,9) 109.4999 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.5 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -67.5 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 172.5 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -67.4999 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 172.5 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 52.5001 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 172.5 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 52.5 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -67.4999 estimate D2E/DX2 ! ! D10 D(2,1,6,9) -67.5 estimate D2E/DX2 ! ! D11 D(7,1,6,9) 52.5 estimate D2E/DX2 ! ! D12 D(8,1,6,9) 172.5 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:50:27 2007, MaxMem= 6291456 cpu: 0.1 (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 1.540000 3 17 0 1.659344 0.000000 2.126667 4 1 0 -0.504403 -0.873651 1.896667 5 1 0 -0.504403 0.873651 1.896667 6 8 0 0.820742 -1.069613 -0.476667 7 1 0 0.386054 0.932015 -0.356666 8 1 0 -1.000175 -0.131675 -0.356667 9 1 0 1.738222 -0.891931 -0.256986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 Cl 2.697431 1.760000 0.000000 4 H 2.148263 1.070000 2.344775 0.000000 5 H 2.148263 1.070000 2.344775 1.747302 0.000000 6 O 1.430000 2.425827 2.936779 2.725275 3.341406 7 H 1.070000 2.148263 2.942254 3.021730 2.423598 8 H 1.070000 2.148263 3.641061 2.423599 2.516740 9 H 1.970533 2.654452 2.546284 3.109328 3.575593 6 7 8 9 6 O 0.000000 7 H 2.051796 0.000000 8 H 2.051796 1.747303 0.000000 9 H 0.960000 2.272680 2.843720 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): 12.0658369 3.8445969 3.1457612 Leave Link 202 at Fri Oct 12 13:50:28 2007, MaxMem= 6291456 cpu: 1.0 (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 166.6327688664 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 13:50:28 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 13:50:28 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 13:50:28 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= -612.806954896247 Leave Link 401 at Fri Oct 12 13:50:29 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= -612.815031851271 DIIS: error= 8.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.815031851271 IErMin= 1 ErrMin= 8.08D-02 ErrMax= 8.08D-02 EMaxC= 1.00D-01 BMatC= 3.06D-01 BMatP= 3.06D-01 IDIUse=3 WtCom= 1.92D-01 WtEn= 8.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.719 Goal= None Shift= 0.000 GapD= 0.719 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.67D-03 MaxDP=9.70D-02 OVMax= 1.03D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.62D-03 CP: 9.81D-01 E= -612.956013004674 Delta-E= -0.140981153402 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.956013004674 IErMin= 2 ErrMin= 1.36D-02 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 3.82D-02 BMatP= 3.06D-01 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.193D+00 0.807D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.167D+00 0.833D+00 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=2.23D-03 MaxDP=3.97D-02 DE=-1.41D-01 OVMax= 4.00D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.52D-03 CP: 9.86D-01 7.12D-01 E= -612.983830163554 Delta-E= -0.027817158881 Rises=F Damp=F DIIS: error= 3.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.983830163554 IErMin= 3 ErrMin= 3.96D-03 ErrMax= 3.96D-03 EMaxC= 1.00D-01 BMatC= 2.90D-03 BMatP= 3.82D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02 Coeff-Com: -0.209D-01 0.184D+00 0.837D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.201D-01 0.177D+00 0.843D+00 Gap= 0.637 Goal= None Shift= 0.000 RMSDP=4.92D-04 MaxDP=1.03D-02 DE=-2.78D-02 OVMax= 1.12D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.39D-04 CP: 9.85D-01 7.80D-01 8.72D-01 E= -612.986249424854 Delta-E= -0.002419261300 Rises=F Damp=F DIIS: error= 4.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.986249424854 IErMin= 4 ErrMin= 4.55D-04 ErrMax= 4.55D-04 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 2.90D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 Coeff-Com: -0.403D-02 0.608D-02 0.107D+00 0.891D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.401D-02 0.605D-02 0.106D+00 0.892D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=9.16D-05 MaxDP=1.88D-03 DE=-2.42D-03 OVMax= 1.63D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.64D-05 CP: 9.84D-01 7.82D-01 9.12D-01 1.05D+00 E= -612.986297708995 Delta-E= -0.000048284141 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.986297708995 IErMin= 5 ErrMin= 1.75D-04 ErrMax= 1.75D-04 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.127D-02-0.182D-01-0.651D-01 0.142D+00 0.940D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.127D-02-0.181D-01-0.650D-01 0.142D+00 0.940D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=6.19D-04 DE=-4.83D-05 OVMax= 7.17D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.43D-05 CP: 9.84D-01 7.81D-01 9.22D-01 1.13D+00 1.07D+00 E= -612.986304871157 Delta-E= -0.000007162163 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.986304871157 IErMin= 6 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 5.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.306D-02-0.149D-01-0.388D-01 0.116D+00 0.940D+00 Coeff: 0.389D-03-0.306D-02-0.149D-01-0.388D-01 0.116D+00 0.940D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=9.42D-06 MaxDP=2.47D-04 DE=-7.16D-06 OVMax= 2.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.986304938131 Delta-E= -0.000000066974 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.986304938131 IErMin= 1 ErrMin= 7.32D-06 ErrMax= 7.32D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=9.42D-06 MaxDP=2.47D-04 DE=-6.70D-08 OVMax= 6.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 E= -612.986304974014 Delta-E= -0.000000035883 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.986304974014 IErMin= 2 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-01 0.912D+00 Coeff: 0.880D-01 0.912D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.31D-05 DE=-3.59D-08 OVMax= 3.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.30D-07 CP: 1.00D+00 1.24D+00 E= -612.986304981605 Delta-E= -0.000000007591 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.986304981605 IErMin= 3 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 3.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D+00-0.222D-01 0.129D+01 Coeff: -0.266D+00-0.222D-01 0.129D+01 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.45D-05 DE=-7.59D-09 OVMax= 2.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.59D+00 1.39D+00 E= -612.986304984194 Delta-E= -0.000000002589 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.986304984194 IErMin= 4 ErrMin= 4.37D-07 ErrMax= 4.37D-07 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 9.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-01-0.250D-01 0.177D+00 0.889D+00 Coeff: -0.412D-01-0.250D-01 0.177D+00 0.889D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.13D-06 DE=-2.59D-09 OVMax= 2.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 1.61D+00 1.45D+00 1.24D+00 E= -612.986304984250 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.986304984250 IErMin= 5 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 3.40D-12 BMatP= 2.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-01 0.385D-02-0.186D+00 0.555D-01 0.109D+01 Coeff: 0.381D-01 0.385D-02-0.186D+00 0.555D-01 0.109D+01 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=1.16D-06 DE=-5.59D-11 OVMax= 1.27D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.61D+00 1.48D+00 1.45D+00 1.24D+00 E= -612.986304984272 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.986304984272 IErMin= 6 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 3.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-02 0.131D-02-0.237D-01-0.582D-01 0.838D-01 0.992D+00 Coeff: 0.504D-02 0.131D-02-0.237D-01-0.582D-01 0.838D-01 0.992D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=2.77D-07 DE=-2.18D-11 OVMax= 3.33D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 5.80D-09 CP: 1.00D+00 1.61D+00 1.48D+00 1.49D+00 1.32D+00 CP: 1.25D+00 E= -612.986304984291 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.986304984291 IErMin= 7 ErrMin= 1.20D-08 ErrMax= 1.20D-08 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-02-0.575D-03 0.237D-01-0.997D-02-0.132D+00 0.171D-01 Coeff-Com: 0.111D+01 Coeff: -0.468D-02-0.575D-03 0.237D-01-0.997D-02-0.132D+00 0.171D-01 Coeff: 0.111D+01 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=5.30D-09 MaxDP=9.98D-08 DE=-1.91D-11 OVMax= 1.27D-07 SCF Done: E(RHF) = -612.986304984 A.U. after 13 cycles Convg = 0.5296D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126119333193D+02 PE=-1.788014829680D+03 EE= 3.957838225098D+02 Leave Link 502 at Fri Oct 12 13:50:35 2007, MaxMem= 6291456 cpu: 12.0 (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 -- -104.81972 -20.56254 -11.29290 -11.29232 -10.55450 Alpha occ. eigenvalues -- -8.02385 -8.02067 -8.02050 -1.35898 -1.14992 Alpha occ. eigenvalues -- -0.99324 -0.85074 -0.70779 -0.65478 -0.62661 Alpha occ. eigenvalues -- -0.59589 -0.54562 -0.50179 -0.46819 -0.44342 Alpha occ. eigenvalues -- -0.43367 Alpha virt. eigenvalues -- 0.19939 0.23752 0.25955 0.28283 0.29825 Alpha virt. eigenvalues -- 0.32852 0.37179 0.39224 0.59075 0.62494 Alpha virt. eigenvalues -- 0.64563 0.69343 0.71948 0.76665 0.77367 Alpha virt. eigenvalues -- 0.80229 0.85624 0.89441 1.02891 1.09731 Alpha virt. eigenvalues -- 1.10095 1.11664 1.14768 1.16066 1.16664 Alpha virt. eigenvalues -- 1.19724 1.20466 1.24364 1.29398 1.34084 Alpha virt. eigenvalues -- 1.39472 1.47055 1.59572 1.64993 1.76545 Alpha virt. eigenvalues -- 1.79118 1.86475 1.95495 2.06540 2.13309 Alpha virt. eigenvalues -- 2.15280 2.30729 2.37147 2.39372 2.43365 Alpha virt. eigenvalues -- 2.50669 2.55495 2.64020 2.67896 2.70107 Alpha virt. eigenvalues -- 2.81097 2.87449 2.92442 3.00379 3.04324 Alpha virt. eigenvalues -- 3.15249 3.17333 3.23318 3.33293 3.64235 Alpha virt. eigenvalues -- 3.67952 3.78241 3.88097 3.92270 4.27022 Alpha virt. eigenvalues -- 4.64957 4.78613 4.96348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.681521 0.323095 -0.061556 -0.033489 -0.035549 0.222939 2 C 0.323095 5.180523 0.185873 0.395976 0.386004 -0.062393 3 Cl -0.061556 0.185873 17.068313 -0.047238 -0.044420 -0.005274 4 H -0.033489 0.395976 -0.047238 0.530202 -0.027146 0.001401 5 H -0.035549 0.386004 -0.044420 -0.027146 0.555341 0.003092 6 O 0.222939 -0.062393 -0.005274 0.001401 0.003092 8.250300 7 H 0.413206 -0.057805 -0.000930 0.004844 -0.000383 -0.036712 8 H 0.411942 -0.042967 0.004964 -0.004171 0.000403 -0.029910 9 H -0.024673 -0.006269 0.007487 -0.000176 -0.000016 0.312970 7 8 9 1 C 0.413206 0.411942 -0.024673 2 C -0.057805 -0.042967 -0.006269 3 Cl -0.000930 0.004964 0.007487 4 H 0.004844 -0.004171 -0.000176 5 H -0.000383 0.000403 -0.000016 6 O -0.036712 -0.029910 0.312970 7 H 0.597096 -0.035172 -0.005233 8 H -0.035172 0.549917 0.004449 9 H -0.005233 0.004449 0.352466 Mulliken atomic charges: 1 1 C 0.102566 2 C -0.302036 3 Cl -0.107219 4 H 0.179797 5 H 0.162674 6 O -0.656412 7 H 0.121090 8 H 0.140545 9 H 0.358996 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.364200 2 C 0.040435 3 Cl -0.107219 4 H 0.000000 5 H 0.000000 6 O -0.297417 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 679.6794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4237 Y= 1.4672 Z= 0.0795 Tot= 2.0460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0580 YY= -33.8328 ZZ= -35.2649 XY= -0.0233 XZ= -3.6324 YZ= -1.4167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9939 YY= -0.7809 ZZ= -2.2130 XY= -0.0233 XZ= -3.6324 YZ= -1.4167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.9860 YYY= 21.0332 ZZZ= -110.6001 XYY= -27.4072 XXY= 2.4149 XXZ= -39.2603 XZZ= -34.9759 YZZ= 6.5374 YYZ= -32.6235 XYZ= -0.7864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.5244 YYYY= -86.9691 ZZZZ= -518.0494 XXXY= 7.5654 XXXZ= -126.2973 YYYX= 17.1639 YYYZ= -10.4047 ZZZX= -143.3784 ZZZY= -9.7820 XXYY= -59.6487 XXZZ= -135.6083 YYZZ= -96.2749 XXYZ= -2.5389 YYXZ= -44.2806 ZZXY= 6.0259 N-N= 1.666327688664D+02 E-N=-1.788014828390D+03 KE= 6.126119333193D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 12 13:50:35 2007, MaxMem= 6291456 cpu: 0.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:50:36 2007, MaxMem= 6291456 cpu: 0.2 (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 13:50:36 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Oct 12 13:50:39 2007, MaxMem= 6291456 cpu: 4.5 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-5.60137392D-01 5.77235408D-01 3.12684760D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034349284 -0.024117294 0.014208139 2 6 -0.012854719 0.001310475 -0.027406803 3 17 0.010484637 0.003056785 0.011827830 4 1 0.000826430 -0.006967306 0.005543906 5 1 -0.001340114 0.006814721 0.006798950 6 8 -0.006470376 0.015485881 0.001837829 7 1 0.000963278 0.011329417 -0.004284769 8 1 -0.006510123 -0.005080495 -0.004802409 9 1 -0.019448297 -0.001832185 -0.003722674 ------------------------------------------------------------------- Cartesian Forces: Max 0.034349284 RMS 0.012523284 Leave Link 716 at Fri Oct 12 13:50:39 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024460326 RMS 0.008973490 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01295 0.05139 0.05720 0.05816 Eigenvalues --- 0.05976 0.11239 0.13704 0.16000 0.16000 Eigenvalues --- 0.16000 0.22071 0.22461 0.28519 0.29539 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 Eigenvalues --- 0.554731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18180369D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.07789743 RMS(Int)= 0.00312803 Iteration 2 RMS(Cart)= 0.00319254 RMS(Int)= 0.00073529 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00073529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00324 0.00000 -0.00804 -0.00804 2.90214 R2 2.70231 -0.02446 0.00000 -0.04279 -0.04279 2.65952 R3 2.02201 0.01164 0.00000 0.02236 0.02236 2.04437 R4 2.02201 0.00831 0.00000 0.01596 0.01596 2.03797 R5 3.32592 0.01383 0.00000 0.03320 0.03320 3.35912 R6 2.02201 0.00715 0.00000 0.01373 0.01373 2.03573 R7 2.02201 0.00846 0.00000 0.01625 0.01625 2.03826 R8 1.81414 -0.01978 0.00000 -0.02575 -0.02575 1.78839 A1 1.91063 0.01868 0.00000 0.06325 0.06213 1.97276 A2 1.91063 -0.00324 0.00000 0.01019 0.00806 1.91869 A3 1.91063 -0.00327 0.00000 -0.02329 -0.02242 1.88821 A4 1.91063 -0.00117 0.00000 0.03304 0.03083 1.94146 A5 1.91063 -0.01211 0.00000 -0.07223 -0.07138 1.83926 A6 1.91063 0.00112 0.00000 -0.01097 -0.01071 1.89992 A7 1.91063 0.01625 0.00000 0.04867 0.04830 1.95893 A8 1.91063 0.00186 0.00000 0.01526 0.01486 1.92549 A9 1.91063 0.00228 0.00000 0.01086 0.01074 1.92137 A10 1.91063 -0.00789 0.00000 -0.02324 -0.02385 1.88678 A11 1.91063 -0.01054 0.00000 -0.04709 -0.04718 1.86345 A12 1.91063 -0.00195 0.00000 -0.00446 -0.00459 1.90604 A13 1.91113 -0.00375 0.00000 -0.01610 -0.01610 1.89503 D1 0.91630 0.00695 0.00000 0.13733 0.13799 1.05429 D2 -1.17810 0.00553 0.00000 0.12665 0.12705 -1.05105 D3 3.01069 0.00538 0.00000 0.11611 0.11662 3.12732 D4 -1.17810 -0.00108 0.00000 0.05189 0.05161 -1.12649 D5 3.01069 -0.00250 0.00000 0.04120 0.04066 3.05135 D6 0.91630 -0.00264 0.00000 0.03067 0.03024 0.94654 D7 3.01069 0.00155 0.00000 0.07334 0.07337 3.08407 D8 0.91630 0.00013 0.00000 0.06266 0.06243 0.97873 D9 -1.17810 -0.00002 0.00000 0.05212 0.05201 -1.12609 D10 -1.17810 -0.00231 0.00000 -0.03702 -0.03845 -1.21655 D11 0.91630 0.00444 0.00000 0.03443 0.03553 0.95183 D12 3.01069 -0.00232 0.00000 -0.00300 -0.00266 3.00803 Item Value Threshold Converged? Maximum Force 0.024460 0.000450 NO RMS Force 0.008973 0.000300 NO Maximum Displacement 0.229709 0.001800 NO RMS Displacement 0.078300 0.001200 NO Predicted change in Energy=-6.075123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:50:39 2007, MaxMem= 6291456 cpu: 0.3 (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 0.042136 0.000746 0.004847 2 6 0 0.009173 -0.001450 1.540238 3 17 0 1.636372 0.102173 2.248224 4 1 0 -0.457074 -0.902223 1.903169 5 1 0 -0.541769 0.853127 1.900151 6 8 0 0.763741 -1.081755 -0.531937 7 1 0 0.427830 0.945483 -0.354424 8 1 0 -0.967466 -0.122579 -0.353679 9 1 0 1.682438 -0.954726 -0.343574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535747 0.000000 3 Cl 2.754018 1.777570 0.000000 4 H 2.160599 1.077263 2.347422 0.000000 5 H 2.158628 1.078600 2.330104 1.757394 0.000000 6 O 1.407359 2.455676 3.145229 2.729901 3.370931 7 H 1.081833 2.159097 2.990906 3.048572 2.455964 8 H 1.078446 2.134343 3.687870 2.441660 2.492583 9 H 1.930004 2.693938 2.799388 3.102922 3.640018 6 7 8 9 6 O 0.000000 7 H 2.062532 0.000000 8 H 1.987177 1.757159 0.000000 9 H 0.946373 2.277049 2.777510 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): 12.9438657 3.4500874 2.9350018 Leave Link 202 at Fri Oct 12 13:50:40 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 164.1104512362 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 13:50:40 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 13:50:41 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 13:50:41 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. 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= -612.807284843681 Leave Link 401 at Fri Oct 12 13:50:42 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= -612.984234619253 DIIS: error= 5.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.984234619253 IErMin= 1 ErrMin= 5.20D-03 ErrMax= 5.20D-03 EMaxC= 1.00D-01 BMatC= 3.93D-03 BMatP= 3.93D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.637 Goal= None Shift= 0.000 GapD= 0.637 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.06D-04 MaxDP=8.19D-03 OVMax= 1.83D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.05D-04 CP: 9.99D-01 E= -612.990107828537 Delta-E= -0.005873209284 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.990107828537 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 3.93D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: -0.270D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.267D+00 0.127D+01 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=3.81D-04 MaxDP=6.48D-03 DE=-5.87D-03 OVMax= 8.93D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.11D-04 CP: 9.99D-01 1.39D+00 E= -612.990773371656 Delta-E= -0.000665543119 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.990773371656 IErMin= 3 ErrMin= 3.60D-04 ErrMax= 3.60D-04 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.84D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: -0.514D-01 0.111D+00 0.940D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.512D-01 0.111D+00 0.941D+00 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.83D-03 DE=-6.66D-04 OVMax= 2.07D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.75D-05 CP: 9.99D-01 1.47D+00 1.30D+00 E= -612.990813163903 Delta-E= -0.000039792247 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.990813163903 IErMin= 4 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 2.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.333D-01-0.186D+00 0.184D+00 0.969D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.332D-01-0.186D+00 0.183D+00 0.969D+00 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=5.80D-05 MaxDP=1.15D-03 DE=-3.98D-05 OVMax= 1.27D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.85D-05 CP: 9.99D-01 1.50D+00 1.53D+00 1.15D+00 E= -612.990821269415 Delta-E= -0.000008105512 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.990821269415 IErMin= 5 ErrMin= 4.00D-05 ErrMax= 4.00D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-03 0.182D-01-0.853D-01-0.136D+00 0.120D+01 Coeff: -0.966D-03 0.182D-01-0.853D-01-0.136D+00 0.120D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=3.52D-04 DE=-8.11D-06 OVMax= 4.70D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 5.00D-06 CP: 9.99D-01 1.51D+00 1.59D+00 1.29D+00 1.47D+00 E= -612.990821843559 Delta-E= -0.000000574143 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.990821843559 IErMin= 6 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-02 0.144D-01-0.139D-01-0.777D-01-0.299D-01 0.111D+01 Coeff: -0.253D-02 0.144D-01-0.139D-01-0.777D-01-0.299D-01 0.111D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=9.58D-05 DE=-5.74D-07 OVMax= 1.48D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.990822703796 Delta-E= -0.000000860237 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.990822703796 IErMin= 1 ErrMin= 4.05D-06 ErrMax= 4.05D-06 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=9.58D-05 DE=-8.60D-07 OVMax= 2.57D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 E= -612.990822707920 Delta-E= -0.000000004125 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.990822707920 IErMin= 2 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D+00 0.819D+00 Coeff: 0.181D+00 0.819D+00 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=6.25D-06 DE=-4.12D-09 OVMax= 1.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.31D-07 CP: 1.00D+00 1.26D+00 E= -612.990822708853 Delta-E= -0.000000000933 Rises=F Damp=F DIIS: error= 8.14D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.990822708853 IErMin= 3 ErrMin= 8.14D-07 ErrMax= 8.14D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D+00-0.199D+00 0.149D+01 Coeff: -0.293D+00-0.199D+00 0.149D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=8.07D-06 DE=-9.33D-10 OVMax= 1.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.83D-08 CP: 1.00D+00 1.71D+00 1.57D+00 E= -612.990822709247 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.990822709247 IErMin= 4 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.141D-01-0.951D-01 0.110D+01 Coeff: 0.136D-01-0.141D-01-0.951D-01 0.110D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=5.54D-08 MaxDP=1.06D-06 DE=-3.95D-10 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.74D+00 1.64D+00 1.33D+00 E= -612.990822709280 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 3.41D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.990822709280 IErMin= 5 ErrMin= 3.41D-08 ErrMax= 3.41D-08 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 1.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-01 0.142D-01-0.139D+00 0.172D+00 0.926D+00 Coeff: 0.266D-01 0.142D-01-0.139D+00 0.172D+00 0.926D+00 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.71D-07 DE=-3.30D-11 OVMax= 3.32D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 4.39D-09 CP: 1.00D+00 1.75D+00 1.66D+00 1.45D+00 1.07D+00 E= -612.990822709304 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.990822709304 IErMin= 6 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 2.20D-14 BMatP= 2.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03 0.209D-02 0.194D-02-0.109D+00 0.703D-01 0.103D+01 Coeff: 0.180D-03 0.209D-02 0.194D-02-0.109D+00 0.703D-01 0.103D+01 Gap= 0.631 Goal= None Shift= 0.000 RMSDP=4.88D-09 MaxDP=9.45D-08 DE=-2.33D-11 OVMax= 1.04D-07 SCF Done: E(RHF) = -612.990822709 A.U. after 12 cycles Convg = 0.4877D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.125946145902D+02 PE=-1.782914683243D+03 EE= 3.932187947070D+02 Leave Link 502 at Fri Oct 12 13:50:47 2007, MaxMem= 6291456 cpu: 9.9 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:50:47 2007, MaxMem= 6291456 cpu: 0.2 (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 13:50:48 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Oct 12 13:50:50 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-5.03973324D-01 4.82599256D-01-3.75554508D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008385527 -0.012674797 0.004725543 2 6 -0.009179374 0.000929792 -0.013841536 3 17 0.006441014 -0.000135702 0.001764391 4 1 0.002042705 -0.002328433 0.001523245 5 1 -0.001122289 0.001056234 0.000560195 6 8 -0.000944090 0.009937057 0.006453152 7 1 0.000862053 0.002943187 -0.000900055 8 1 -0.004347016 0.002552385 0.000534619 9 1 -0.002138530 -0.002279722 -0.000819554 ------------------------------------------------------------------- Cartesian Forces: Max 0.013841536 RMS 0.005364036 Leave Link 716 at Fri Oct 12 13:50:50 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009951689 RMS 0.003135958 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.44D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00268 0.01295 0.05136 0.05645 0.05770 Eigenvalues --- 0.05923 0.11835 0.14107 0.15732 0.16000 Eigenvalues --- 0.16389 0.22237 0.24349 0.28374 0.32071 Eigenvalues --- 0.36458 0.37230 0.37230 0.37627 0.39279 Eigenvalues --- 0.559131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07753255D-03. Quartic linear search produced a step of 0.11207. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.05835338 RMS(Int)= 0.00165099 Iteration 2 RMS(Cart)= 0.00183958 RMS(Int)= 0.00009481 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00009480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90214 -0.00995 -0.00090 -0.02848 -0.02938 2.87276 R2 2.65952 -0.00962 -0.00479 -0.01749 -0.02228 2.63724 R3 2.04437 0.00318 0.00251 0.00605 0.00855 2.05292 R4 2.03797 0.00360 0.00179 0.00728 0.00907 2.04704 R5 3.35912 0.00659 0.00372 0.01694 0.02066 3.37978 R6 2.03573 0.00158 0.00154 0.00288 0.00442 2.04015 R7 2.03826 0.00160 0.00182 0.00281 0.00463 2.04289 R8 1.78839 -0.00255 -0.00289 -0.00263 -0.00551 1.78287 A1 1.97276 -0.00239 0.00696 -0.01022 -0.00337 1.96940 A2 1.91869 0.00036 0.00090 -0.00367 -0.00303 1.91566 A3 1.88821 -0.00136 -0.00251 -0.00821 -0.01064 1.87757 A4 1.94146 0.00109 0.00345 0.00396 0.00716 1.94861 A5 1.83926 0.00282 -0.00800 0.02476 0.01686 1.85611 A6 1.89992 -0.00047 -0.00120 -0.00593 -0.00722 1.89270 A7 1.95893 -0.00294 0.00541 -0.01615 -0.01077 1.94816 A8 1.92549 0.00169 0.00167 0.00635 0.00788 1.93337 A9 1.92137 0.00073 0.00120 0.00743 0.00856 1.92993 A10 1.88678 -0.00071 -0.00267 -0.01407 -0.01683 1.86995 A11 1.86345 0.00114 -0.00529 0.00702 0.00175 1.86520 A12 1.90604 0.00009 -0.00051 0.00968 0.00900 1.91504 A13 1.89503 0.00336 -0.00180 0.01797 0.01617 1.91120 D1 1.05429 -0.00050 0.01546 0.07896 0.09451 1.14880 D2 -1.05105 0.00121 0.01424 0.10331 0.11763 -0.93342 D3 3.12732 -0.00047 0.01307 0.08237 0.09545 -3.06042 D4 -1.12649 -0.00044 0.00578 0.08415 0.08993 -1.03656 D5 3.05135 0.00127 0.00456 0.10850 0.11305 -3.11878 D6 0.94654 -0.00041 0.00339 0.08756 0.09087 1.03741 D7 3.08407 0.00072 0.00822 0.09830 0.10652 -3.09260 D8 0.97873 0.00243 0.00700 0.12265 0.12963 1.10836 D9 -1.12609 0.00076 0.00583 0.10171 0.10745 -1.01864 D10 -1.21655 0.00015 -0.00431 0.02395 0.01948 -1.19707 D11 0.95183 -0.00034 0.00398 0.01440 0.01846 0.97029 D12 3.00803 0.00131 -0.00030 0.02386 0.02365 3.03167 Item Value Threshold Converged? Maximum Force 0.009952 0.000450 NO RMS Force 0.003136 0.000300 NO Maximum Displacement 0.151138 0.001800 NO RMS Displacement 0.058432 0.001200 NO Predicted change in Energy=-9.999033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:50:51 2007, MaxMem= 6291456 cpu: 0.1 (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 0.051808 0.010431 0.006584 2 6 0 0.006269 -0.007808 1.525991 3 17 0 1.636562 0.182152 2.236490 4 1 0 -0.390446 -0.945130 1.885968 5 1 0 -0.595228 0.809834 1.897924 6 8 0 0.730823 -1.085286 -0.528158 7 1 0 0.474455 0.950404 -0.336922 8 1 0 -0.968023 -0.058181 -0.352102 9 1 0 1.649160 -1.017622 -0.322760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520199 0.000000 3 Cl 2.741061 1.788505 0.000000 4 H 2.154245 1.079601 2.345718 0.000000 5 H 2.152874 1.081051 2.342968 1.766911 0.000000 6 O 1.395567 2.430117 3.173333 2.665500 3.351979 7 H 1.086359 2.146582 2.926287 3.046693 2.481636 8 H 1.083245 2.116368 3.680004 2.475728 2.440295 9 H 1.927925 2.671459 2.826549 3.007279 3.648056 6 7 8 9 6 O 0.000000 7 H 2.060663 0.000000 8 H 1.992993 1.760175 0.000000 9 H 0.943456 2.292000 2.787658 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): 13.2414500 3.4101987 2.9368374 Leave Link 202 at Fri Oct 12 13:50:52 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 164.2823799670 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 13:50:52 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 13:50:52 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 13:50:53 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. 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= -612.809319970612 Leave Link 401 at Fri Oct 12 13:50:53 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= -612.988773293278 DIIS: error= 3.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.988773293278 IErMin= 1 ErrMin= 3.74D-03 ErrMax= 3.74D-03 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 1.86D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.633 Goal= None Shift= 0.000 GapD= 0.633 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.84D-04 MaxDP=8.10D-03 OVMax= 1.20D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.84D-04 CP: 1.00D+00 E= -612.991433824574 Delta-E= -0.002660531297 Rises=F Damp=F DIIS: error= 8.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.991433824574 IErMin= 2 ErrMin= 8.06D-04 ErrMax= 8.06D-04 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.86D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.06D-03 Coeff-Com: -0.291D+00 0.129D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.288D+00 0.129D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=2.22D-04 MaxDP=3.58D-03 DE=-2.66D-03 OVMax= 6.20D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 1.38D+00 E= -612.991740076818 Delta-E= -0.000306252244 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.991740076818 IErMin= 3 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 5.21D-06 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.168D-01-0.185D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.167D-01-0.185D+00 0.117D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=1.42D-03 DE=-3.06D-04 OVMax= 1.58D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 1.45D+00 1.40D+00 E= -612.991754464188 Delta-E= -0.000014387369 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991754464188 IErMin= 4 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 7.30D-07 BMatP= 5.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-01-0.141D+00 0.219D+00 0.895D+00 Coeff: 0.265D-01-0.141D+00 0.219D+00 0.895D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=4.42D-04 DE=-1.44D-05 OVMax= 3.98D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 9.13D-06 CP: 1.00D+00 1.47D+00 1.52D+00 1.09D+00 E= -612.991755790279 Delta-E= -0.000001326091 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.991755790279 IErMin= 5 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 7.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03 0.104D-01-0.973D-01 0.509D-01 0.104D+01 Coeff: -0.282D-03 0.104D-01-0.973D-01 0.509D-01 0.104D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.68D-04 DE=-1.33D-06 OVMax= 1.68D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -612.991755131016 Delta-E= 0.000000659263 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.991755131016 IErMin= 1 ErrMin= 6.88D-06 ErrMax= 6.88D-06 EMaxC= 1.00D-01 BMatC= 7.16D-09 BMatP= 7.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.68D-04 DE= 6.59D-07 OVMax= 4.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 E= -612.991755146579 Delta-E= -0.000000015562 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.991755146579 IErMin= 2 ErrMin= 3.98D-06 ErrMax= 3.98D-06 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 7.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D+00 0.893D+00 Coeff: 0.107D+00 0.893D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=1.69D-05 DE=-1.56D-08 OVMax= 2.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 1.37D+00 E= -612.991755150200 Delta-E= -0.000000003621 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.991755150200 IErMin= 3 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D+00 0.433D-02 0.131D+01 Coeff: -0.310D+00 0.433D-02 0.131D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=9.33D-07 MaxDP=1.96D-05 DE=-3.62D-09 OVMax= 2.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.83D+00 1.40D+00 E= -612.991755151670 Delta-E= -0.000000001470 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991755151670 IErMin= 4 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 4.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01-0.364D-01 0.179D+00 0.905D+00 Coeff: -0.477D-01-0.364D-01 0.179D+00 0.905D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=2.06D-06 DE=-1.47D-09 OVMax= 2.69D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.99D-08 CP: 1.00D+00 1.87D+00 1.47D+00 1.11D+00 E= -612.991755151698 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.991755151698 IErMin= 5 ErrMin= 7.31D-08 ErrMax= 7.31D-08 EMaxC= 1.00D-01 BMatC= 9.48D-13 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01 0.197D-02-0.128D+00-0.590D-01 0.115D+01 Coeff: 0.307D-01 0.197D-02-0.128D+00-0.590D-01 0.115D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=5.79D-07 DE=-2.80D-11 OVMax= 9.22D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 7.67D-09 CP: 1.00D+00 1.87D+00 1.49D+00 1.26D+00 1.25D+00 E= -612.991755151678 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -612.991755151698 IErMin= 6 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 5.21D-14 BMatP= 9.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-02 0.270D-02-0.237D-01-0.662D-01 0.125D+00 0.956D+00 Coeff: 0.604D-02 0.270D-02-0.237D-01-0.662D-01 0.125D+00 0.956D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=9.53D-08 DE= 1.98D-11 OVMax= 1.74D-07 SCF Done: E(RHF) = -612.991755152 A.U. after 11 cycles Convg = 0.5471D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126181582247D+02 PE=-1.783271227205D+03 EE= 3.933789338619D+02 Leave Link 502 at Fri Oct 12 13:50:58 2007, MaxMem= 6291456 cpu: 9.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:50:59 2007, MaxMem= 6291456 cpu: 0.2 (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 13:50:59 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Oct 12 13:51:01 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-4.95316670D-01 4.00825860D-01-3.78028781D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001932065 -0.003750535 0.000977746 2 6 -0.005694234 0.000796594 -0.003221624 3 17 0.003768567 0.000049426 0.001297232 4 1 0.000905751 -0.000017547 0.000081187 5 1 0.000444921 -0.000422896 0.000405067 6 8 -0.001094516 0.002252365 0.000988021 7 1 -0.000362213 0.000404182 -0.000415764 8 1 -0.000685550 0.001063554 -0.000294770 9 1 0.000785210 -0.000375144 0.000182906 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694234 RMS 0.001822108 Leave Link 716 at Fri Oct 12 13:51:02 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003955785 RMS 0.000946549 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.33D-01 RLast= 3.25D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00354 0.01293 0.04836 0.05529 0.05767 Eigenvalues --- 0.05946 0.11921 0.14106 0.15115 0.16056 Eigenvalues --- 0.16522 0.21593 0.22286 0.27631 0.33967 Eigenvalues --- 0.36429 0.37230 0.37260 0.37719 0.39059 Eigenvalues --- 0.562981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25113178D-04. Quartic linear search produced a step of 0.21842. Iteration 1 RMS(Cart)= 0.00665112 RMS(Int)= 0.00004818 Iteration 2 RMS(Cart)= 0.00004114 RMS(Int)= 0.00002921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87276 -0.00143 -0.00642 -0.00138 -0.00780 2.86496 R2 2.63724 -0.00207 -0.00487 -0.00564 -0.01051 2.62673 R3 2.05292 0.00034 0.00187 0.00141 0.00328 2.05620 R4 2.04704 0.00068 0.00198 0.00188 0.00386 2.05090 R5 3.37978 0.00396 0.00451 0.01522 0.01973 3.39952 R6 2.04015 -0.00029 0.00096 -0.00061 0.00036 2.04051 R7 2.04289 -0.00043 0.00101 -0.00088 0.00013 2.04302 R8 1.78287 0.00078 -0.00120 0.00056 -0.00064 1.78223 A1 1.96940 -0.00061 -0.00074 0.00398 0.00324 1.97263 A2 1.91566 0.00026 -0.00066 0.00045 -0.00022 1.91544 A3 1.87757 0.00018 -0.00232 0.00265 0.00031 1.87788 A4 1.94861 0.00010 0.00156 0.00042 0.00198 1.95059 A5 1.85611 0.00066 0.00368 0.00079 0.00446 1.86058 A6 1.89270 -0.00059 -0.00158 -0.00880 -0.01040 1.88230 A7 1.94816 -0.00106 -0.00235 -0.00167 -0.00403 1.94413 A8 1.93337 0.00015 0.00172 -0.00078 0.00086 1.93424 A9 1.92993 0.00115 0.00187 0.01135 0.01316 1.94309 A10 1.86995 -0.00020 -0.00368 -0.00887 -0.01258 1.85737 A11 1.86520 0.00009 0.00038 -0.00270 -0.00230 1.86290 A12 1.91504 -0.00016 0.00197 0.00206 0.00392 1.91896 A13 1.91120 0.00066 0.00353 0.00065 0.00418 1.91538 D1 1.14880 -0.00057 0.02064 -0.03113 -0.01047 1.13833 D2 -0.93342 0.00029 0.02569 -0.01832 0.00739 -0.92604 D3 -3.06042 -0.00038 0.02085 -0.02812 -0.00731 -3.06773 D4 -1.03656 -0.00044 0.01964 -0.03496 -0.01530 -1.05185 D5 -3.11878 0.00041 0.02469 -0.02216 0.00256 -3.11622 D6 1.03741 -0.00026 0.01985 -0.03195 -0.01213 1.02528 D7 -3.09260 0.00002 0.02327 -0.02621 -0.00293 -3.09554 D8 1.10836 0.00087 0.02831 -0.01340 0.01492 1.12329 D9 -1.01864 0.00020 0.02347 -0.02320 0.00023 -1.01840 D10 -1.19707 0.00024 0.00425 0.00740 0.01165 -1.18542 D11 0.97029 0.00020 0.00403 0.01137 0.01540 0.98570 D12 3.03167 -0.00006 0.00516 0.00147 0.00663 3.03831 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.020612 0.001800 NO RMS Displacement 0.006655 0.001200 NO Predicted change in Energy=-9.312795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:51:02 2007, MaxMem= 6291456 cpu: 0.1 (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 0.051648 0.008128 0.005903 2 6 0 0.001477 -0.005584 1.521081 3 17 0 1.643296 0.176030 2.233584 4 1 0 -0.386369 -0.945770 1.883813 5 1 0 -0.595402 0.811301 1.902203 6 8 0 0.732454 -1.081076 -0.525375 7 1 0 0.468463 0.951975 -0.339595 8 1 0 -0.969163 -0.057284 -0.356746 9 1 0 1.648977 -1.018925 -0.311852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516071 0.000000 3 Cl 2.743008 1.798947 0.000000 4 H 2.151354 1.079791 2.345275 0.000000 5 H 2.158637 1.081119 2.350564 1.769556 0.000000 6 O 1.390007 2.424664 3.165723 2.659748 3.352228 7 H 1.088095 2.144087 2.933185 3.045606 2.485409 8 H 1.085287 2.114486 3.686351 2.479750 2.448875 9 H 1.925426 2.664725 2.811973 2.994817 3.645409 6 7 8 9 6 O 0.000000 7 H 2.058520 0.000000 8 H 1.993009 1.756606 0.000000 9 H 0.943117 2.297570 2.789520 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): 13.1898413 3.4197515 2.9393232 Leave Link 202 at Fri Oct 12 13:51:03 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 164.2729162914 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 13:51:03 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 13:51:04 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 13:51:04 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. 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= -612.809227767732 Leave Link 401 at Fri Oct 12 13:51:05 2007, MaxMem= 6291456 cpu: 0.4 (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= -612.991741876330 DIIS: error= 5.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.991741876330 IErMin= 1 ErrMin= 5.45D-04 ErrMax= 5.45D-04 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 6.48D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.35D-03 OVMax= 2.18D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 E= -612.991833376105 Delta-E= -0.000091499775 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.991833376105 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 4.87D-06 BMatP= 6.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.190D+00 0.119D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.190D+00 0.119D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=4.82D-04 DE=-9.15D-05 OVMax= 8.33D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 1.26D+00 E= -612.991842300710 Delta-E= -0.000008924605 Rises=F Damp=F DIIS: error= 8.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.991842300710 IErMin= 3 ErrMin= 8.17D-05 ErrMax= 8.17D-05 EMaxC= 1.00D-01 BMatC= 6.95D-07 BMatP= 4.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-01 0.285D+00 0.807D+00 Coeff: -0.917D-01 0.285D+00 0.807D+00 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.96D-04 DE=-8.92D-06 OVMax= 3.19D-04 Cycle 4 Pass 0 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.32D+00 1.12D+00 E= -612.991843310341 Delta-E= -0.000001009631 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991843310341 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 6.51D-08 BMatP= 6.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-01-0.143D+00-0.100D-01 0.113D+01 Coeff: 0.237D-01-0.143D+00-0.100D-01 0.113D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=1.33D-04 DE=-1.01D-06 OVMax= 1.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -612.991842513574 Delta-E= 0.000000796767 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.991842513574 IErMin= 1 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=1.33D-04 DE= 7.97D-07 OVMax= 4.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 E= -612.991842525950 Delta-E= -0.000000012376 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.991842525950 IErMin= 2 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-01 0.926D+00 Coeff: 0.740D-01 0.926D+00 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=7.99D-07 MaxDP=1.45D-05 DE=-1.24D-08 OVMax= 2.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.08D-07 CP: 1.00D+00 1.39D+00 E= -612.991842528822 Delta-E= -0.000000002872 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.991842528822 IErMin= 3 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D+00-0.749D-02 0.131D+01 Coeff: -0.301D+00-0.749D-02 0.131D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=8.11D-07 MaxDP=1.57D-05 DE=-2.87D-09 OVMax= 2.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.83D+00 1.41D+00 E= -612.991842529903 Delta-E= -0.000000001081 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991842529903 IErMin= 4 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 8.83D-12 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-01-0.376D-01 0.282D+00 0.824D+00 Coeff: -0.682D-01-0.376D-01 0.282D+00 0.824D+00 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=6.72D-08 MaxDP=1.40D-06 DE=-1.08D-09 OVMax= 2.04D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.36D-08 CP: 1.00D+00 1.86D+00 1.45D+00 1.02D+00 E= -612.991842529920 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.991842529920 IErMin= 5 ErrMin= 4.84D-08 ErrMax= 4.84D-08 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 8.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-01 0.297D-02-0.109D+00-0.270D-01 0.111D+01 Coeff: 0.252D-01 0.297D-02-0.109D+00-0.270D-01 0.111D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=3.98D-07 DE=-1.73D-11 OVMax= 6.67D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.48D-09 CP: 1.00D+00 1.86D+00 1.46D+00 1.14D+00 1.30D+00 E= -612.991842529924 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.991842529924 IErMin= 6 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 5.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-02 0.263D-02-0.216D-01-0.581D-01 0.281D-01 0.104D+01 Coeff: 0.505D-02 0.263D-02-0.216D-01-0.581D-01 0.281D-01 0.104D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=7.01D-09 MaxDP=1.40D-07 DE=-4.09D-12 OVMax= 2.25D-07 SCF Done: E(RHF) = -612.991842530 A.U. after 10 cycles Convg = 0.7007D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126168833865D+02 PE=-1.783248506974D+03 EE= 3.933668647657D+02 Leave Link 502 at Fri Oct 12 13:51:09 2007, MaxMem= 6291456 cpu: 8.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:51:10 2007, MaxMem= 6291456 cpu: 0.3 (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 13:51:10 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Oct 12 13:51:13 2007, MaxMem= 6291456 cpu: 4.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-5.11160537D-01 3.92044079D-01-4.18118662D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000948361 0.001836263 -0.000983812 2 6 -0.001665183 -0.000804010 0.001154121 3 17 0.000674895 0.000306595 -0.000059305 4 1 0.000187598 0.000432857 -0.000087455 5 1 0.000598325 -0.000501699 -0.000358292 6 8 -0.000163858 -0.001054838 -0.000437818 7 1 -0.000160757 -0.000485432 0.000103242 8 1 0.000368384 0.000333490 0.000308621 9 1 0.001108957 -0.000063227 0.000360697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836263 RMS 0.000740898 Leave Link 716 at Fri Oct 12 13:51:13 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001368484 RMS 0.000489684 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.38D-01 RLast= 4.87D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00333 0.01256 0.04785 0.05326 0.05802 Eigenvalues --- 0.06198 0.11964 0.14115 0.15207 0.16105 Eigenvalues --- 0.16568 0.22157 0.22998 0.26805 0.35014 Eigenvalues --- 0.37015 0.37236 0.37377 0.37839 0.42063 Eigenvalues --- 0.564191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.97091423D-05. Quartic linear search produced a step of -0.05363. Iteration 1 RMS(Cart)= 0.01275883 RMS(Int)= 0.00008254 Iteration 2 RMS(Cart)= 0.00009774 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86496 0.00066 0.00042 0.00203 0.00245 2.86741 R2 2.62673 0.00137 0.00056 0.00247 0.00304 2.62977 R3 2.05620 -0.00052 -0.00018 -0.00128 -0.00146 2.05474 R4 2.05090 -0.00047 -0.00021 -0.00099 -0.00119 2.04970 R5 3.39952 0.00062 -0.00106 0.00488 0.00382 3.40334 R6 2.04051 -0.00047 -0.00002 -0.00150 -0.00152 2.03899 R7 2.04302 -0.00084 -0.00001 -0.00251 -0.00252 2.04050 R8 1.78223 0.00116 0.00003 0.00242 0.00245 1.78468 A1 1.97263 -0.00087 -0.00017 -0.00348 -0.00366 1.96897 A2 1.91544 0.00026 0.00001 0.00072 0.00073 1.91617 A3 1.87788 0.00006 -0.00002 0.00091 0.00089 1.87878 A4 1.95059 0.00022 -0.00011 0.00009 -0.00002 1.95057 A5 1.86058 0.00048 -0.00024 0.00408 0.00384 1.86442 A6 1.88230 -0.00012 0.00056 -0.00216 -0.00160 1.88070 A7 1.94413 -0.00086 0.00022 -0.00502 -0.00480 1.93932 A8 1.93424 0.00035 -0.00005 0.00270 0.00266 1.93689 A9 1.94309 -0.00004 -0.00071 0.00131 0.00060 1.94369 A10 1.85737 0.00035 0.00067 0.00080 0.00148 1.85885 A11 1.86290 0.00019 0.00012 -0.00202 -0.00190 1.86100 A12 1.91896 0.00003 -0.00021 0.00206 0.00185 1.92081 A13 1.91538 0.00012 -0.00022 0.00099 0.00077 1.91614 D1 1.13833 0.00010 0.00056 0.02151 0.02207 1.16039 D2 -0.92604 0.00000 -0.00040 0.02197 0.02158 -0.90446 D3 -3.06773 -0.00026 0.00039 0.01650 0.01689 -3.05084 D4 -1.05185 0.00026 0.00082 0.02343 0.02425 -1.02761 D5 -3.11622 0.00016 -0.00014 0.02390 0.02376 -3.09246 D6 1.02528 -0.00010 0.00065 0.01842 0.01907 1.04435 D7 -3.09554 0.00023 0.00016 0.02510 0.02525 -3.07028 D8 1.12329 0.00012 -0.00080 0.02557 0.02477 1.14805 D9 -1.01840 -0.00013 -0.00001 0.02009 0.02008 -0.99833 D10 -1.18542 0.00010 -0.00062 0.00874 0.00811 -1.17731 D11 0.98570 -0.00005 -0.00083 0.00706 0.00624 0.99193 D12 3.03831 0.00021 -0.00036 0.00698 0.00663 3.04494 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.036089 0.001800 NO RMS Displacement 0.012765 0.001200 NO Predicted change in Energy=-2.021806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:51:13 2007, MaxMem= 6291456 cpu: 0.1 (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 0.051691 0.011552 0.004606 2 6 0 0.000043 -0.008648 1.520959 3 17 0 1.643464 0.195127 2.228868 4 1 0 -0.374225 -0.954000 1.882125 5 1 0 -0.604132 0.799799 1.904790 6 8 0 0.726582 -1.083242 -0.526937 7 1 0 0.477384 0.952060 -0.336720 8 1 0 -0.968524 -0.041371 -0.359864 9 1 0 1.643098 -1.032481 -0.304814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517366 0.000000 3 Cl 2.741310 1.800969 0.000000 4 H 2.153781 1.078985 2.347720 0.000000 5 H 2.159197 1.079787 2.349966 1.768949 0.000000 6 O 1.391615 2.424147 3.173225 2.651803 3.351110 7 H 1.087324 2.145177 2.918036 3.046568 2.493437 8 H 1.084655 2.115818 3.685097 2.492508 2.443155 9 H 1.928296 2.661073 2.815416 2.976316 3.645496 6 7 8 9 6 O 0.000000 7 H 2.059305 0.000000 8 H 1.996695 1.754449 0.000000 9 H 0.944413 2.301806 2.793904 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): 13.2081627 3.4082843 2.9367262 Leave Link 202 at Fri Oct 12 13:51:14 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 164.1767705198 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 13:51:14 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 13:51:15 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 13:51:15 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. 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= -612.809340939365 Leave Link 401 at Fri Oct 12 13:51:16 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= -612.991703925557 DIIS: error= 6.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.991703925557 IErMin= 1 ErrMin= 6.44D-04 ErrMax= 6.44D-04 EMaxC= 1.00D-01 BMatC= 9.21D-05 BMatP= 9.21D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.68D-03 OVMax= 2.90D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.15D-04 CP: 1.00D+00 E= -612.991838118820 Delta-E= -0.000134193264 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.991838118820 IErMin= 2 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 9.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.289D+00 0.129D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.289D+00 0.129D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=9.66D-04 DE=-1.34D-04 OVMax= 1.52D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 1.39D+00 E= -612.991854191442 Delta-E= -0.000016072622 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.991854191442 IErMin= 3 ErrMin= 4.00D-05 ErrMax= 4.00D-05 EMaxC= 1.00D-01 BMatC= 3.85D-07 BMatP= 6.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-01-0.195D-01 0.104D+01 Coeff: -0.207D-01-0.195D-01 0.104D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=3.47D-04 DE=-1.61D-05 OVMax= 3.24D-04 Cycle 4 Pass 0 IDiag 1: RMSU= 7.34D-06 CP: 1.00D+00 1.46D+00 1.36D+00 E= -612.991855032981 Delta-E= -0.000000841539 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991855032981 IErMin= 4 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 8.26D-08 BMatP= 3.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-01-0.200D+00 0.258D+00 0.905D+00 Coeff: 0.380D-01-0.200D+00 0.258D+00 0.905D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=1.68D-04 DE=-8.42D-07 OVMax= 1.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -612.991854438144 Delta-E= 0.000000594837 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.991854438144 IErMin= 1 ErrMin= 5.54D-06 ErrMax= 5.54D-06 EMaxC= 1.00D-01 BMatC= 3.68D-09 BMatP= 3.68D-09 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=7.04D-06 MaxDP=1.68D-04 DE= 5.95D-07 OVMax= 4.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 E= -612.991854448551 Delta-E= -0.000000010407 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.991854448551 IErMin= 2 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 8.89D-10 BMatP= 3.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D+00 0.121D+01 Coeff: -0.207D+00 0.121D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.25D-05 DE=-1.04D-08 OVMax= 2.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.00D+00 1.56D+00 E= -612.991854451333 Delta-E= -0.000000002781 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.991854451333 IErMin= 3 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 8.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D+00 0.339D+00 0.987D+00 Coeff: -0.326D+00 0.339D+00 0.987D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=1.36D-05 DE=-2.78D-09 OVMax= 1.55D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.74D-08 CP: 1.00D+00 1.90D+00 1.08D+00 E= -612.991854451900 Delta-E= -0.000000000568 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991854451900 IErMin= 4 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-01-0.930D-01-0.117D+00 0.116D+01 Coeff: 0.492D-01-0.930D-01-0.117D+00 0.116D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=7.08D-08 MaxDP=1.55D-06 DE=-5.68D-10 OVMax= 2.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 1.94D+00 1.15D+00 1.31D+00 E= -612.991854451931 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.991854451931 IErMin= 5 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 3.38D-13 BMatP= 4.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-01-0.315D-01-0.786D-01 0.844D-01 0.999D+00 Coeff: 0.270D-01-0.315D-01-0.786D-01 0.844D-01 0.999D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.31D-07 DE=-3.12D-11 OVMax= 4.54D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 6.11D-09 CP: 1.00D+00 1.94D+00 1.16D+00 1.41D+00 1.13D+00 E= -612.991854451919 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 9.98D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -612.991854451931 IErMin= 6 ErrMin= 9.98D-09 ErrMax= 9.98D-09 EMaxC= 1.00D-01 BMatC= 2.55D-14 BMatP= 3.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.453D-02 0.378D-02-0.740D-01 0.553D-01 0.101D+01 Coeff: -0.189D-02 0.453D-02 0.378D-02-0.740D-01 0.553D-01 0.101D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=5.46D-08 DE= 1.23D-11 OVMax= 1.10D-07 SCF Done: E(RHF) = -612.991854452 A.U. after 10 cycles Convg = 0.3604D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126112067811D+02 PE=-1.783054986703D+03 EE= 3.932751549504D+02 Leave Link 502 at Fri Oct 12 13:51:20 2007, MaxMem= 6291456 cpu: 8.5 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:51:21 2007, MaxMem= 6291456 cpu: 0.2 (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 13:51:21 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Oct 12 13:51:24 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-5.13277005D-01 3.78931457D-01-3.48367408D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185330 0.000458483 0.000113566 2 6 -0.000005525 0.000092789 -0.000125303 3 17 0.000116375 -0.000120142 0.000051319 4 1 -0.000013486 -0.000030226 -0.000081194 5 1 0.000028562 0.000142853 0.000035000 6 8 0.000310953 -0.000194315 -0.000109190 7 1 0.000039502 -0.000106028 0.000128291 8 1 0.000107363 -0.000384629 -0.000047469 9 1 -0.000398416 0.000141216 0.000034980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458483 RMS 0.000178449 Leave Link 716 at Fri Oct 12 13:51:24 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370830 RMS 0.000129107 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 5.90D-01 RLast= 6.84D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00520 0.01198 0.04649 0.05264 0.06139 Eigenvalues --- 0.06282 0.11913 0.14204 0.15327 0.16145 Eigenvalues --- 0.16646 0.21123 0.22231 0.26679 0.33908 Eigenvalues --- 0.36821 0.37232 0.37309 0.37454 0.40692 Eigenvalues --- 0.571981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.14375741D-06. Quartic linear search produced a step of -0.28967. Iteration 1 RMS(Cart)= 0.00644245 RMS(Int)= 0.00001892 Iteration 2 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86741 -0.00013 -0.00071 0.00035 -0.00036 2.86705 R2 2.62977 0.00003 -0.00088 0.00076 -0.00012 2.62965 R3 2.05474 -0.00012 0.00042 -0.00048 -0.00006 2.05468 R4 2.04970 -0.00007 0.00035 -0.00039 -0.00005 2.04966 R5 3.40334 0.00011 -0.00111 0.00163 0.00052 3.40386 R6 2.03899 0.00000 0.00044 -0.00034 0.00010 2.03909 R7 2.04050 0.00010 0.00073 -0.00050 0.00023 2.04073 R8 1.78468 -0.00037 -0.00071 0.00009 -0.00062 1.78407 A1 1.96897 -0.00003 0.00106 -0.00127 -0.00021 1.96876 A2 1.91617 -0.00008 -0.00021 0.00002 -0.00019 1.91598 A3 1.87878 0.00014 -0.00026 0.00061 0.00035 1.87912 A4 1.95057 0.00002 0.00001 0.00012 0.00013 1.95070 A5 1.86442 -0.00016 -0.00111 -0.00048 -0.00159 1.86283 A6 1.88070 0.00013 0.00046 0.00112 0.00159 1.88229 A7 1.93932 0.00003 0.00139 -0.00125 0.00014 1.93947 A8 1.93689 -0.00015 -0.00077 0.00055 -0.00022 1.93668 A9 1.94369 0.00004 -0.00017 0.00035 0.00018 1.94387 A10 1.85885 -0.00002 -0.00043 -0.00008 -0.00051 1.85834 A11 1.86100 0.00002 0.00055 -0.00075 -0.00020 1.86080 A12 1.92081 0.00008 -0.00054 0.00112 0.00059 1.92140 A13 1.91614 -0.00036 -0.00022 -0.00133 -0.00155 1.91459 D1 1.16039 -0.00011 -0.00639 -0.00513 -0.01153 1.14887 D2 -0.90446 -0.00001 -0.00625 -0.00458 -0.01084 -0.91529 D3 -3.05084 -0.00004 -0.00489 -0.00667 -0.01156 -3.06240 D4 -1.02761 -0.00005 -0.00702 -0.00437 -0.01139 -1.03900 D5 -3.09246 0.00005 -0.00688 -0.00382 -0.01070 -3.10316 D6 1.04435 0.00003 -0.00552 -0.00591 -0.01143 1.03292 D7 -3.07028 -0.00023 -0.00732 -0.00607 -0.01338 -3.08366 D8 1.14805 -0.00013 -0.00717 -0.00552 -0.01269 1.13536 D9 -0.99833 -0.00016 -0.00582 -0.00760 -0.01342 -1.01175 D10 -1.17731 0.00007 -0.00235 0.00367 0.00132 -1.17599 D11 0.99193 -0.00005 -0.00181 0.00281 0.00101 0.99294 D12 3.04494 0.00002 -0.00192 0.00395 0.00203 3.04696 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.019234 0.001800 NO RMS Displacement 0.006442 0.001200 NO Predicted change in Energy=-4.945220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:51:24 2007, MaxMem= 6291456 cpu: 0.1 (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 0.050593 0.010817 0.004367 2 6 0 -0.000250 -0.007871 1.520576 3 17 0 1.645146 0.184949 2.227670 4 1 0 -0.380297 -0.950682 1.882507 5 1 0 -0.598515 0.805128 1.904389 6 8 0 0.730195 -1.081576 -0.525941 7 1 0 0.472003 0.952823 -0.338033 8 1 0 -0.969276 -0.049038 -0.359928 9 1 0 1.645782 -1.025754 -0.302593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517177 0.000000 3 Cl 2.741533 1.801247 0.000000 4 H 2.153498 1.079038 2.347597 0.000000 5 H 2.159249 1.079907 2.350138 1.769453 0.000000 6 O 1.391549 2.423763 3.166006 2.655362 3.351362 7 H 1.087291 2.144851 2.923821 3.046399 2.489233 8 H 1.084631 2.115893 3.685867 2.487644 2.448305 9 H 1.927001 2.658844 2.805001 2.980821 3.641396 6 7 8 9 6 O 0.000000 7 H 2.059310 0.000000 8 H 1.995469 1.755418 0.000000 9 H 0.944087 2.300822 2.792094 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): 13.1695050 3.4196200 2.9412774 Leave Link 202 at Fri Oct 12 13:51:25 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 164.2344575159 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 13:51:26 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 13:51:26 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 13:51:26 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 12 13:51:27 2007, MaxMem= 6291456 cpu: 0.1 (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. Cycle 1 Pass 1 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= -612.991825023904 DIIS: error= 3.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.991825023904 IErMin= 1 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=7.36D-04 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.08D-05 CP: 1.00D+00 E= -612.991856045460 Delta-E= -0.000031021556 Rises=F Damp=F DIIS: error= 9.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.991856045460 IErMin= 2 ErrMin= 9.00D-05 ErrMax= 9.00D-05 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D+00 0.131D+01 Coeff: -0.309D+00 0.131D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=4.83D-04 DE=-3.10D-05 OVMax= 6.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 1.42D+00 E= -612.991859758217 Delta-E= -0.000003712758 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.991859758217 IErMin= 3 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-01-0.218D+00 0.119D+01 Coeff: 0.280D-01-0.218D+00 0.119D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.89D-04 DE=-3.71D-06 OVMax= 1.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.63D-06 CP: 1.00D+00 1.49D+00 1.42D+00 E= -612.991859913871 Delta-E= -0.000000155653 Rises=F Damp=F DIIS: error= 7.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991859913871 IErMin= 4 ErrMin= 7.41D-06 ErrMax= 7.41D-06 EMaxC= 1.00D-01 BMatC= 8.65D-09 BMatP= 5.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-01-0.162D+00 0.299D+00 0.830D+00 Coeff: 0.321D-01-0.162D+00 0.299D+00 0.830D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=5.47D-05 DE=-1.56D-07 OVMax= 5.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.06D-07 CP: 1.00D+00 1.51D+00 1.55D+00 1.05D+00 E= -612.991859928338 Delta-E= -0.000000014468 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.991859928338 IErMin= 5 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 8.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.315D-01-0.128D+00-0.516D-01 0.115D+01 Coeff: -0.480D-02 0.315D-01-0.128D+00-0.516D-01 0.115D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=2.54D-05 DE=-1.45D-08 OVMax= 2.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 1.51D+00 1.59D+00 1.22D+00 1.46D+00 E= -612.991859930177 Delta-E= -0.000000001839 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.991859930177 IErMin= 6 ErrMin= 7.97D-07 ErrMax= 7.97D-07 EMaxC= 1.00D-01 BMatC= 6.49D-11 BMatP= 5.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.199D-01-0.447D-01-0.895D-01 0.114D+00 0.100D+01 Coeff: -0.380D-02 0.199D-01-0.447D-01-0.895D-01 0.114D+00 0.100D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=7.69D-06 DE=-1.84D-09 OVMax= 9.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.09D-08 CP: 1.00D+00 1.51D+00 1.60D+00 1.26D+00 1.65D+00 CP: 1.33D+00 E= -612.991859930369 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.991859930369 IErMin= 7 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 6.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-03-0.326D-02 0.130D-01 0.546D-02-0.117D+00-0.717D-02 Coeff-Com: 0.111D+01 Coeff: 0.515D-03-0.326D-02 0.130D-01 0.546D-02-0.117D+00-0.717D-02 Coeff: 0.111D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=9.99D-08 MaxDP=2.23D-06 DE=-1.92D-10 OVMax= 3.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.51D+00 1.61D+00 1.28D+00 1.71D+00 CP: 1.54D+00 1.27D+00 E= -612.991859930389 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -612.991859930389 IErMin= 8 ErrMin= 6.42D-08 ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 4.30D-13 BMatP= 5.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.144D-02 0.281D-02 0.754D-02 0.402D-02-0.969D-01 Coeff-Com: -0.122D+00 0.121D+01 Coeff: 0.290D-03-0.144D-02 0.281D-02 0.754D-02 0.402D-02-0.969D-01 Coeff: -0.122D+00 0.121D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=4.76D-07 DE=-2.05D-11 OVMax= 9.64D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 6.10D-09 CP: 1.00D+00 1.51D+00 1.61D+00 1.28D+00 1.73D+00 CP: 1.59D+00 1.41D+00 1.36D+00 E= -612.991859930401 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 8.22D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -612.991859930401 IErMin= 9 ErrMin= 8.22D-09 ErrMax= 8.22D-09 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 4.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-04 0.421D-03-0.116D-02-0.169D-02 0.542D-02 0.173D-01 Coeff-Com: -0.339D-01-0.210D+00 0.122D+01 Coeff: -0.776D-04 0.421D-03-0.116D-02-0.169D-02 0.542D-02 0.173D-01 Coeff: -0.339D-01-0.210D+00 0.122D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=7.14D-08 DE=-1.23D-11 OVMax= 1.48D-07 SCF Done: E(RHF) = -612.991859930 A.U. after 9 cycles Convg = 0.4226D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126123049549D+02 PE=-1.783169860886D+03 EE= 3.933312384848D+02 Leave Link 502 at Fri Oct 12 13:51:31 2007, MaxMem= 6291456 cpu: 8.6 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 12 13:51:32 2007, MaxMem= 6291456 cpu: 0.3 (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 13:51:32 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/linda-exe/l703.exel) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Oct 12 13:51:35 2007, MaxMem= 6291456 cpu: 4.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-5.17107941D-01 3.86104192D-01-3.37664851D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205266 0.000249806 -0.000017125 2 6 -0.000022117 0.000000613 0.000101986 3 17 0.000003808 -0.000009830 -0.000018276 4 1 0.000007485 0.000027669 -0.000031599 5 1 0.000011191 0.000014557 0.000001749 6 8 0.000110046 -0.000112510 -0.000147928 7 1 0.000014603 -0.000091698 0.000034598 8 1 0.000050988 -0.000053726 0.000036346 9 1 0.000029261 -0.000024880 0.000040249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249806 RMS 0.000082709 Leave Link 716 at Fri Oct 12 13:51:35 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216924 RMS 0.000048179 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 Trust test= 1.11D+00 RLast= 3.60D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00476 0.01162 0.04806 0.05124 0.05880 Eigenvalues --- 0.06284 0.11961 0.14209 0.15371 0.16160 Eigenvalues --- 0.16825 0.21665 0.22838 0.26429 0.34589 Eigenvalues --- 0.35913 0.37236 0.37332 0.37400 0.40230 Eigenvalues --- 0.574331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.84724083D-07. Quartic linear search produced a step of 0.11832. Iteration 1 RMS(Cart)= 0.00103019 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86705 0.00005 -0.00004 0.00030 0.00026 2.86731 R2 2.62965 0.00022 -0.00001 0.00064 0.00063 2.63027 R3 2.05468 -0.00008 -0.00001 -0.00026 -0.00027 2.05441 R4 2.04966 -0.00006 -0.00001 -0.00018 -0.00019 2.04947 R5 3.40386 0.00000 0.00006 0.00003 0.00009 3.40395 R6 2.03909 -0.00004 0.00001 -0.00013 -0.00012 2.03896 R7 2.04073 0.00001 0.00003 -0.00002 0.00000 2.04073 R8 1.78407 0.00004 -0.00007 0.00013 0.00006 1.78412 A1 1.96876 0.00004 -0.00002 0.00013 0.00010 1.96887 A2 1.91598 -0.00002 -0.00002 -0.00018 -0.00020 1.91578 A3 1.87912 0.00000 0.00004 0.00009 0.00014 1.87926 A4 1.95070 -0.00003 0.00002 -0.00047 -0.00046 1.95024 A5 1.86283 -0.00001 -0.00019 0.00002 -0.00017 1.86266 A6 1.88229 0.00004 0.00019 0.00046 0.00065 1.88293 A7 1.93947 -0.00004 0.00002 -0.00025 -0.00024 1.93923 A8 1.93668 -0.00002 -0.00003 -0.00008 -0.00011 1.93657 A9 1.94387 0.00001 0.00002 0.00012 0.00015 1.94402 A10 1.85834 0.00002 -0.00006 0.00008 0.00002 1.85835 A11 1.86080 0.00002 -0.00002 -0.00002 -0.00004 1.86075 A12 1.92140 0.00001 0.00007 0.00016 0.00023 1.92162 A13 1.91459 0.00001 -0.00018 0.00017 -0.00001 1.91458 D1 1.14887 -0.00003 -0.00136 -0.00064 -0.00200 1.14687 D2 -0.91529 -0.00001 -0.00128 -0.00052 -0.00180 -0.91709 D3 -3.06240 -0.00002 -0.00137 -0.00075 -0.00212 -3.06452 D4 -1.03900 0.00001 -0.00135 0.00002 -0.00133 -1.04033 D5 -3.10316 0.00002 -0.00127 0.00014 -0.00112 -3.10428 D6 1.03292 0.00001 -0.00135 -0.00009 -0.00144 1.03148 D7 -3.08366 -0.00002 -0.00158 -0.00048 -0.00207 -3.08573 D8 1.13536 -0.00001 -0.00150 -0.00036 -0.00186 1.13350 D9 -1.01175 -0.00002 -0.00159 -0.00059 -0.00218 -1.01393 D10 -1.17599 0.00004 0.00016 0.00234 0.00250 -1.17349 D11 0.99294 0.00001 0.00012 0.00183 0.00195 0.99489 D12 3.04696 0.00003 0.00024 0.00214 0.00238 3.04934 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002592 0.001800 NO RMS Displacement 0.001030 0.001200 YES Predicted change in Energy=-3.050979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:51:35 2007, MaxMem= 6291456 cpu: 0.1 (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 0.050188 0.010891 0.004210 2 6 0 -0.000397 -0.007733 1.520565 3 17 0 1.645518 0.183577 2.226978 4 1 0 -0.381061 -0.950240 1.882448 5 1 0 -0.597708 0.805851 1.904631 6 8 0 0.731003 -1.081031 -0.526380 7 1 0 0.471144 0.952984 -0.338062 8 1 0 -0.969528 -0.050132 -0.360023 9 1 0 1.646221 -1.025370 -0.301353 --------------------------------------------------------------------- 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 1.078973 2.347608 0.000000 5 H 2.159474 1.079909 2.350148 1.769543 0.000000 6 O 1.391880 2.424231 3.164893 2.656359 3.351956 7 H 1.087149 2.144719 2.924136 3.046174 2.488727 8 H 1.084532 2.116039 3.685873 2.486999 2.449411 9 H 1.927311 2.658255 2.802501 2.980688 3.640734 6 7 8 9 6 O 0.000000 7 H 2.059177 0.000000 8 H 1.995554 1.755637 0.000000 9 H 0.944118 2.301312 2.792252 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): 13.1588729 3.4216143 2.9419026 Leave Link 202 at Fri Oct 12 13:51:36 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 164.2368681857 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 13:51:37 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 13:51:37 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 13:51:37 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 12 13:51:38 2007, MaxMem= 6291456 cpu: 0.1 (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. Cycle 1 Pass 1 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= -612.991858897324 DIIS: error= 8.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.991858897324 IErMin= 1 ErrMin= 8.42D-05 ErrMax= 8.42D-05 EMaxC= 1.00D-01 BMatC= 9.33D-07 BMatP= 9.33D-07 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=1.11D-05 MaxDP=2.57D-04 OVMax= 2.03D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -612.991860110649 Delta-E= -0.000001213325 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.991860110649 IErMin= 2 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 9.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D+00 0.127D+01 Coeff: -0.271D+00 0.127D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=7.38D-05 DE=-1.21D-06 OVMax= 9.74D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 1.36D+00 E= -612.991860242676 Delta-E= -0.000000132027 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.991860242676 IErMin= 3 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 6.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.112D+00 0.111D+01 Coeff: 0.107D-02-0.112D+00 0.111D+01 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.51D-05 DE=-1.32D-07 OVMax= 2.66D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.80D-07 CP: 1.00D+00 1.43D+00 1.40D+00 E= -612.991860249663 Delta-E= -0.000000006987 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.991860249663 IErMin= 4 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-01-0.191D+00 0.303D+00 0.854D+00 Coeff: 0.341D-01-0.191D+00 0.303D+00 0.854D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=9.81D-06 DE=-6.99D-09 OVMax= 1.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.45D+00 1.56D+00 1.06D+00 E= -612.991860250694 Delta-E= -0.000000001030 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.991860250694 IErMin= 5 ErrMin= 5.13D-07 ErrMax= 5.13D-07 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 6.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-02 0.491D-01-0.150D+00-0.169D+00 0.128D+01 Coeff: -0.731D-02 0.491D-01-0.150D+00-0.169D+00 0.128D+01 Gap= 0.626 Goal= None