Entering Gaussian System, Link 0=g03 Input=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-10.com Output=/afs/nd.edu/user23/pmousaw/Private/CBE539/hw2/2-ClEtOH-10.log Initial command: /opt/und/gaussian/03D01/linux86-64/g03/l1.exe /scratch/Gau-9940.inp -scrdir=/scratch/ Entering Link 1 = /opt/und/gaussian/03D01/linux86-64/g03/l1.exe PID= 9942. 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=10-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 13:42:27 2007, MaxMem= 6291456 cpu: 1.5 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l101.exe) -------- 2-ClEtOH -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 2 D4 0 H 1 B7 6 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 Variables: B1 1.54 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 109.5 D1 -120.00002 D2 120.00002 D3 52.50003 D4 119.99996 D5 -120.00002 D6 -172.49997 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 13:42:27 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) 109.5 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) -172.5 estimate D2E/DX2 ! ! D11 D(7,1,6,9) -52.5 estimate D2E/DX2 ! ! D12 D(8,1,6,9) 67.5 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 13:42:28 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 0.916316 -1.000137 -1.429367 --------------------------------------------------------------------- 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 3.264514 3.767989 3.618969 4.073331 6 7 8 9 6 O 0.000000 7 H 2.051796 0.000000 8 H 2.051796 1.747303 0.000000 9 H 0.959999 2.272680 2.361747 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): 12.2896633 3.7091098 3.0699121 Leave Link 202 at Fri Oct 12 13:42:28 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 165.2596552722 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 13:42:29 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 13:42:29 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 13:42:29 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= -612.804936535952 Leave Link 401 at Fri Oct 12 13:42:29 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= -612.810977385386 DIIS: error= 9.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.810977385386 IErMin= 1 ErrMin= 9.54D-02 ErrMax= 9.54D-02 EMaxC= 1.00D-01 BMatC= 3.07D-01 BMatP= 3.07D-01 IDIUse=3 WtCom= 4.62D-02 WtEn= 9.54D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 GapD= 0.710 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.64D-03 MaxDP=1.01D-01 OVMax= 1.00D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.58D-03 CP: 9.80D-01 E= -612.950697225641 Delta-E= -0.139719840255 Rises=F Damp=F DIIS: error= 1.26D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.950697225641 IErMin= 2 ErrMin= 1.26D-02 ErrMax= 1.26D-02 EMaxC= 1.00D-01 BMatC= 4.08D-02 BMatP= 3.07D-01 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: 0.201D+00 0.799D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.176D+00 0.824D+00 Gap= 0.698 Goal= None Shift= 0.000 RMSDP=2.24D-03 MaxDP=3.92D-02 DE=-1.40D-01 OVMax= 3.99D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.49D-03 CP: 9.86D-01 7.04D-01 E= -612.980365016455 Delta-E= -0.029667790814 Rises=F Damp=F DIIS: error= 3.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.980365016455 IErMin= 3 ErrMin= 3.81D-03 ErrMax= 3.81D-03 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 4.08D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.81D-02 Coeff-Com: -0.210D-01 0.187D+00 0.834D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D-01 0.179D+00 0.841D+00 Gap= 0.635 Goal= None Shift= 0.000 RMSDP=4.94D-04 MaxDP=1.13D-02 DE=-2.97D-02 OVMax= 1.04D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.35D-04 CP: 9.85D-01 7.72D-01 8.64D-01 E= -612.982955463847 Delta-E= -0.002590447392 Rises=F Damp=F DIIS: error= 4.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.982955463847 IErMin= 4 ErrMin= 4.43D-04 ErrMax= 4.43D-04 EMaxC= 1.00D-01 BMatC= 4.96D-05 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 Coeff-Com: -0.421D-02 0.806D-02 0.111D+00 0.885D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.419D-02 0.803D-02 0.111D+00 0.885D+00 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=9.16D-05 MaxDP=1.68D-03 DE=-2.59D-03 OVMax= 1.82D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.82D-05 CP: 9.85D-01 7.74D-01 9.04D-01 1.05D+00 E= -612.983004845800 Delta-E= -0.000049381953 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.983004845800 IErMin= 5 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 4.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.129D-02-0.179D-01-0.643D-01 0.136D+00 0.945D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.128D-02-0.179D-01-0.642D-01 0.136D+00 0.945D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=5.67D-04 DE=-4.94D-05 OVMax= 6.95D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.41D-05 CP: 9.85D-01 7.73D-01 9.14D-01 1.14D+00 1.07D+00 E= -612.983012008790 Delta-E= -0.000007162990 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.983012008790 IErMin= 6 ErrMin= 3.41D-05 ErrMax= 3.41D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 5.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.296D-02-0.142D-01-0.392D-01 0.104D+00 0.952D+00 Coeff: 0.370D-03-0.296D-02-0.142D-01-0.392D-01 0.104D+00 0.952D+00 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=9.35D-06 MaxDP=2.33D-04 DE=-7.16D-06 OVMax= 2.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.983011915885 Delta-E= 0.000000092905 Rises=F Damp=F DIIS: error= 7.63D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.983011915885 IErMin= 1 ErrMin= 7.63D-06 ErrMax= 7.63D-06 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=9.35D-06 MaxDP=2.33D-04 DE= 9.29D-08 OVMax= 5.44D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 E= -612.983011945186 Delta-E= -0.000000029301 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.983011945186 IErMin= 2 ErrMin= 6.07D-06 ErrMax= 6.07D-06 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00 0.875D+00 Coeff: 0.125D+00 0.875D+00 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=2.06D-05 DE=-2.93D-08 OVMax= 2.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.57D-07 CP: 1.00D+00 1.19D+00 E= -612.983011951053 Delta-E= -0.000000005867 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.983011951053 IErMin= 3 ErrMin= 1.98D-06 ErrMax= 1.98D-06 EMaxC= 1.00D-01 BMatC= 7.08D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D+00-0.626D-01 0.131D+01 Coeff: -0.249D+00-0.626D-01 0.131D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=9.37D-07 MaxDP=1.13D-05 DE=-5.87D-09 OVMax= 2.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.50D+00 1.40D+00 E= -612.983011952961 Delta-E= -0.000000001909 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.983011952961 IErMin= 4 ErrMin= 3.17D-07 ErrMax= 3.17D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 7.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01-0.251D-01 0.145D+00 0.912D+00 Coeff: -0.324D-01-0.251D-01 0.145D+00 0.912D+00 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=9.23D-08 MaxDP=1.60D-06 DE=-1.91D-09 OVMax= 1.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 1.00D+00 1.52D+00 1.45D+00 1.24D+00 E= -612.983011952997 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.983011952997 IErMin= 5 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-01 0.964D-02-0.178D+00 0.565D-01 0.108D+01 Coeff: 0.332D-01 0.964D-02-0.178D+00 0.565D-01 0.108D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=8.65D-07 DE=-3.60D-11 OVMax= 9.56D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.52D+00 1.47D+00 1.43D+00 1.22D+00 E= -612.983011953024 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.983011953024 IErMin= 6 ErrMin= 4.41D-08 ErrMax= 4.41D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 2.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-02 0.194D-02-0.222D-01-0.600D-01 0.960D-01 0.980D+00 Coeff: 0.426D-02 0.194D-02-0.222D-01-0.600D-01 0.960D-01 0.980D+00 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.43D-07 DE=-2.69D-11 OVMax= 2.99D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 4.95D-09 CP: 1.00D+00 1.52D+00 1.48D+00 1.47D+00 1.29D+00 CP: 1.25D+00 E= -612.983011953036 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.983011953036 IErMin= 7 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-02-0.115D-02 0.233D-01-0.146D-01-0.135D+00 0.596D-01 Coeff-Com: 0.107D+01 Coeff: -0.423D-02-0.115D-02 0.233D-01-0.146D-01-0.135D+00 0.596D-01 Coeff: 0.107D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=4.81D-09 MaxDP=9.74D-08 DE=-1.23D-11 OVMax= 1.31D-07 SCF Done: E(RHF) = -612.983011953 A.U. after 13 cycles Convg = 0.4814D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.125883710626D+02 PE=-1.785577265897D+03 EE= 3.947462276095D+02 Leave Link 502 at Fri Oct 12 13:42:36 2007, MaxMem= 6291456 cpu: 11.5 (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 -- -104.80272 -20.56528 -11.29135 -11.28922 -10.53712 Alpha occ. eigenvalues -- -8.00656 -8.00318 -8.00306 -1.35974 -1.13760 Alpha occ. eigenvalues -- -0.98625 -0.84278 -0.71185 -0.66700 -0.60088 Alpha occ. eigenvalues -- -0.58634 -0.54432 -0.50826 -0.45476 -0.42589 Alpha occ. eigenvalues -- -0.42405 Alpha virt. eigenvalues -- 0.20950 0.21573 0.26725 0.29059 0.30205 Alpha virt. eigenvalues -- 0.32902 0.37159 0.38306 0.59016 0.63771 Alpha virt. eigenvalues -- 0.66200 0.67677 0.72072 0.76674 0.77979 Alpha virt. eigenvalues -- 0.80816 0.87652 0.90947 1.04185 1.09113 Alpha virt. eigenvalues -- 1.09789 1.13357 1.15577 1.16557 1.17744 Alpha virt. eigenvalues -- 1.20997 1.23584 1.25454 1.27280 1.31786 Alpha virt. eigenvalues -- 1.41405 1.46564 1.62389 1.65057 1.67718 Alpha virt. eigenvalues -- 1.86946 1.89283 1.91490 2.04633 2.15488 Alpha virt. eigenvalues -- 2.23823 2.26720 2.33952 2.39703 2.43225 Alpha virt. eigenvalues -- 2.44832 2.55257 2.64754 2.70858 2.72211 Alpha virt. eigenvalues -- 2.83395 2.87310 2.92838 2.99374 3.08303 Alpha virt. eigenvalues -- 3.10559 3.19895 3.22761 3.31244 3.64669 Alpha virt. eigenvalues -- 3.68747 3.80955 3.86187 3.88600 4.29773 Alpha virt. eigenvalues -- 4.65425 4.78333 4.96688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.693486 0.332938 -0.066920 -0.035984 -0.037917 0.217261 2 C 0.332938 5.112408 0.201690 0.397398 0.398702 -0.057587 3 Cl -0.066920 0.201690 17.032059 -0.047603 -0.046425 0.000416 4 H -0.035984 0.397398 -0.047603 0.537026 -0.028543 0.001450 5 H -0.037917 0.398702 -0.046425 -0.028543 0.549089 0.002165 6 O 0.217261 -0.057587 0.000416 0.001450 0.002165 8.245486 7 H 0.411224 -0.045902 -0.001986 0.004962 -0.001865 -0.038093 8 H 0.405338 -0.042578 0.005645 -0.005123 0.000697 -0.038156 9 H -0.023284 0.005628 -0.000347 -0.000169 -0.000142 0.308846 7 8 9 1 C 0.411224 0.405338 -0.023284 2 C -0.045902 -0.042578 0.005628 3 Cl -0.001986 0.005645 -0.000347 4 H 0.004962 -0.005123 -0.000169 5 H -0.001865 0.000697 -0.000142 6 O -0.038093 -0.038156 0.308846 7 H 0.602917 -0.044484 -0.005036 8 H -0.044484 0.607279 -0.002113 9 H -0.005036 -0.002113 0.372040 Mulliken atomic charges: 1 1 C 0.103859 2 C -0.302698 3 Cl -0.076531 4 H 0.176586 5 H 0.164238 6 O -0.641788 7 H 0.118264 8 H 0.113494 9 H 0.344577 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.335617 2 C 0.038125 3 Cl -0.076531 4 H 0.000000 5 H 0.000000 6 O -0.297211 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 679.5160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6548 Y= 1.2247 Z= -1.9764 Tot= 3.5290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6203 YY= -33.4052 ZZ= -30.9104 XY= 1.0609 XZ= -5.3102 YZ= 0.8537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6417 YY= -0.4266 ZZ= 2.0683 XY= 1.0609 XZ= -5.3102 YZ= 0.8537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -77.7426 YYY= 20.5751 ZZZ= -115.9695 XYY= -27.7033 XXY= 6.4570 XXZ= -38.8769 XZZ= -30.2630 YZZ= 2.0179 YYZ= -34.3744 XYZ= 1.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.0821 YYYY= -86.7176 ZZZZ= -514.1625 XXXY= 15.5849 XXXZ= -122.7308 YYYX= 16.6323 YYYZ= -9.5646 ZZZX= -148.6999 ZZZY= -4.8017 XXYY= -62.2300 XXZZ= -130.8921 YYZZ= -92.5722 XXYZ= -2.1808 YYXZ= -45.9487 ZZXY= 1.2134 N-N= 1.652596552722D+02 E-N=-1.785577264707D+03 KE= 6.125883710626D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 12 13:42:36 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 13:42:36 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 13:42:37 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 13:42:39 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-1.04447649D+00 4.81832206D-01-7.77585990D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022043289 -0.022280740 0.004592275 2 6 -0.001546704 -0.005635861 -0.031701353 3 17 0.008048345 0.002689211 0.010968652 4 1 0.000048751 -0.006803494 0.005543516 5 1 -0.002210438 0.006569788 0.004083292 6 8 -0.012831594 0.013278444 -0.008879747 7 1 0.002427716 0.011220184 -0.002797253 8 1 -0.013276480 0.001161870 -0.001480820 9 1 -0.002702884 -0.000199402 0.019671438 ------------------------------------------------------------------- Cartesian Forces: Max 0.031701353 RMS 0.011402023 Leave Link 716 at Fri Oct 12 13:42:39 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022296048 RMS 0.007947869 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 --- 0.554741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.19287074D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.05859312 RMS(Int)= 0.00204004 Iteration 2 RMS(Cart)= 0.00211650 RMS(Int)= 0.00021770 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00021770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01111 0.00000 -0.02662 -0.02662 2.88356 R2 2.70231 -0.02230 0.00000 -0.03750 -0.03750 2.66481 R3 2.02201 0.01158 0.00000 0.02140 0.02140 2.04341 R4 2.02201 0.01276 0.00000 0.02358 0.02358 2.04559 R5 3.32592 0.01124 0.00000 0.02604 0.02604 3.35196 R6 2.02201 0.00738 0.00000 0.01364 0.01364 2.03564 R7 2.02201 0.00777 0.00000 0.01435 0.01435 2.03636 R8 1.81414 -0.01981 0.00000 -0.02474 -0.02474 1.78940 A1 1.91063 -0.00310 0.00000 -0.00777 -0.00788 1.90275 A2 1.91063 0.00024 0.00000 0.00308 0.00301 1.91364 A3 1.91063 -0.00278 0.00000 -0.02409 -0.02421 1.88642 A4 1.91063 0.00393 0.00000 0.03133 0.03128 1.94191 A5 1.91063 0.00200 0.00000 0.00279 0.00251 1.91315 A6 1.91063 -0.00029 0.00000 -0.00534 -0.00550 1.90513 A7 1.91063 0.01715 0.00000 0.05122 0.05087 1.96150 A8 1.91063 0.00219 0.00000 0.01632 0.01589 1.92652 A9 1.91063 -0.00169 0.00000 -0.00749 -0.00737 1.90326 A10 1.91063 -0.00785 0.00000 -0.01829 -0.01911 1.89152 A11 1.91063 -0.00879 0.00000 -0.03741 -0.03724 1.87340 A12 1.91063 -0.00100 0.00000 -0.00436 -0.00431 1.90632 A13 1.91114 -0.00259 0.00000 -0.01085 -0.01085 1.90029 D1 0.91630 0.00396 0.00000 0.12148 0.12167 1.03796 D2 -1.17810 0.00173 0.00000 0.10252 0.10222 -1.07588 D3 3.01069 0.00265 0.00000 0.10245 0.10234 3.11304 D4 -1.17810 0.00090 0.00000 0.08598 0.08626 -1.09184 D5 3.01069 -0.00133 0.00000 0.06702 0.06681 3.07751 D6 0.91630 -0.00041 0.00000 0.06695 0.06694 0.98324 D7 3.01069 0.00281 0.00000 0.10538 0.10569 3.11638 D8 0.91630 0.00058 0.00000 0.08642 0.08624 1.00254 D9 -1.17810 0.00150 0.00000 0.08636 0.08637 -1.09173 D10 -3.01069 -0.00156 0.00000 -0.01484 -0.01490 -3.02559 D11 -0.91630 -0.00076 0.00000 0.00336 0.00333 -0.91297 D12 1.17810 0.00251 0.00000 0.01772 0.01781 1.19591 Item Value Threshold Converged? Maximum Force 0.022296 0.000450 NO RMS Force 0.007948 0.000300 NO Maximum Displacement 0.143199 0.001800 NO RMS Displacement 0.058885 0.001200 NO Predicted change in Energy=-4.107198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:42:40 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 0.022490 0.004783 -0.010406 2 6 0 0.016244 -0.017193 1.515338 3 17 0 1.650349 0.075778 2.198972 4 1 0 -0.451870 -0.917991 1.875654 5 1 0 -0.532281 0.836878 1.877132 6 8 0 0.772235 -1.092178 -0.482747 7 1 0 0.435733 0.941340 -0.358769 8 1 0 -1.001156 -0.080673 -0.351880 9 1 0 0.861731 -1.020154 -1.422661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525915 0.000000 3 Cl 2.745235 1.773781 0.000000 4 H 2.152616 1.077216 2.347645 0.000000 5 H 2.136107 1.077595 2.333822 1.756711 0.000000 6 O 1.410158 2.391539 3.053984 2.662861 3.315425 7 H 1.081325 2.146400 2.960832 3.039342 2.438692 8 H 1.082478 2.127354 3.682635 2.442278 2.455655 9 H 1.936307 3.217549 3.865127 3.551742 4.034907 6 7 8 9 6 O 0.000000 7 H 2.064897 0.000000 8 H 2.045772 1.763295 0.000000 9 H 0.946909 2.271739 2.345111 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): 13.0619100 3.4747645 2.9672571 Leave Link 202 at Fri Oct 12 13:42:41 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 164.2135709024 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 13:42:41 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 13:42:41 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 13:42:42 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= -612.807098584978 Leave Link 401 at Fri Oct 12 13:42:42 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= -612.982563670081 DIIS: error= 3.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.982563670081 IErMin= 1 ErrMin= 3.36D-03 ErrMax= 3.36D-03 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 2.43D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.638 Goal= None Shift= 0.000 GapD= 0.638 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.37D-04 MaxDP=7.14D-03 OVMax= 1.48D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.37D-04 CP: 1.00D+00 E= -612.986372065115 Delta-E= -0.003808395034 Rises=F Damp=F DIIS: error= 8.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.986372065115 IErMin= 2 ErrMin= 8.56D-04 ErrMax= 8.56D-04 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 2.43D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 Coeff-Com: -0.272D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.270D+00 0.127D+01 Gap= 0.632 Goal= None Shift= 0.000 RMSDP=3.12D-04 MaxDP=5.00D-03 DE=-3.81D-03 OVMax= 8.33D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.88D-04 CP: 1.00D+00 1.39D+00 E= -612.986832193157 Delta-E= -0.000460128042 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.986832193157 IErMin= 3 ErrMin= 3.78D-04 ErrMax= 3.78D-04 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: -0.785D-01 0.216D+00 0.862D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.782D-01 0.215D+00 0.863D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=8.53D-05 MaxDP=1.36D-03 DE=-4.60D-04 OVMax= 2.25D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.48D-05 CP: 1.00D+00 1.46D+00 1.25D+00 E= -612.986864575649 Delta-E= -0.000032382492 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.986864575649 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.381D-01-0.198D+00 0.681D-01 0.109D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.380D-01-0.198D+00 0.680D-01 0.109D+01 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=1.14D-03 DE=-3.24D-05 OVMax= 1.70D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.65D-05 CP: 9.99D-01 1.50D+00 1.51D+00 1.27D+00 E= -612.986871742919 Delta-E= -0.000007167270 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.986871742919 IErMin= 5 ErrMin= 3.70D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.213D-01-0.612D-01-0.184D+00 0.123D+01 Coeff: -0.171D-02 0.213D-01-0.612D-01-0.184D+00 0.123D+01 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=3.21D-04 DE=-7.17D-06 OVMax= 5.30D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 4.31D-06 CP: 9.99D-01 1.51D+00 1.57D+00 1.40D+00 1.52D+00 E= -612.986872164257 Delta-E= -0.000000421338 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.986872164257 IErMin= 6 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.230D-01-0.167D-01-0.139D+00 0.182D+00 0.954D+00 Coeff: -0.395D-02 0.230D-01-0.167D-01-0.139D+00 0.182D+00 0.954D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=8.01D-05 DE=-4.21D-07 OVMax= 1.55D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.986871454881 Delta-E= 0.000000709376 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.986871454881 IErMin= 1 ErrMin= 3.65D-06 ErrMax= 3.65D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 1.71D-09 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=4.93D-06 MaxDP=8.01D-05 DE= 7.09D-07 OVMax= 2.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.92D-07 CP: 1.00D+00 E= -612.986871458675 Delta-E= -0.000000003794 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.986871458675 IErMin= 2 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 4.09D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+00 0.876D+00 Coeff: 0.124D+00 0.876D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=6.02D-06 DE=-3.79D-09 OVMax= 1.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 1.32D+00 E= -612.986871459537 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.986871459537 IErMin= 3 ErrMin= 9.43D-07 ErrMax= 9.43D-07 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 4.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D+00-0.587D-01 0.135D+01 Coeff: -0.293D+00-0.587D-01 0.135D+01 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=7.98D-06 DE=-8.62D-10 OVMax= 1.57D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.82D-08 CP: 1.00D+00 1.76D+00 1.49D+00 E= -612.986871459873 Delta-E= -0.000000000336 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.986871459873 IErMin= 4 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 9.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.295D-01-0.705D-01 0.109D+01 Coeff: 0.113D-01-0.295D-01-0.705D-01 0.109D+01 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=1.20D-06 DE=-3.36D-10 OVMax= 2.03D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.81D+00 1.58D+00 1.38D+00 E= -612.986871459861 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -612.986871459873 IErMin= 5 ErrMin= 4.56D-08 ErrMax= 4.56D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-01-0.281D-03-0.157D+00 0.228D+00 0.897D+00 Coeff: 0.334D-01-0.281D-03-0.157D+00 0.228D+00 0.897D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=3.17D-07 DE= 1.25D-11 OVMax= 5.38D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 5.10D-09 CP: 1.00D+00 1.81D+00 1.61D+00 1.52D+00 1.05D+00 E= -612.986871459864 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -612.986871459873 IErMin= 6 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 3.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.296D-02 0.179D-01-0.134D+00-0.484D-01 0.116D+01 Coeff: -0.336D-02 0.296D-02 0.179D-01-0.134D+00-0.484D-01 0.116D+01 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=1.16D-07 DE=-3.41D-12 OVMax= 1.76D-07 SCF Done: E(RHF) = -612.986871460 A.U. after 12 cycles Convg = 0.6258D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.125936255438D+02 PE=-1.783422363463D+03 EE= 3.936282955568D+02 Leave Link 502 at Fri Oct 12 13:42:47 2007, MaxMem= 6291456 cpu: 9.8 (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 13:42:48 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 13:42:48 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 13:42:51 2007, MaxMem= 6291456 cpu: 4.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-1.01614014D+00 4.41131580D-01-8.29596803D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010464501 -0.013702504 0.004995791 2 6 -0.005874255 0.000854917 -0.013115744 3 17 0.004278297 0.000738841 0.002863617 4 1 0.001817052 -0.002382004 0.001317358 5 1 -0.001412126 0.001330167 0.001944184 6 8 -0.005639058 0.008495633 -0.002213850 7 1 0.001142443 0.003090601 -0.001256164 8 1 -0.005257521 0.003094051 0.000436931 9 1 0.000480667 -0.001519702 0.005027878 ------------------------------------------------------------------- Cartesian Forces: Max 0.013702504 RMS 0.005310101 Leave Link 716 at Fri Oct 12 13:42:51 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009111729 RMS 0.002839108 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= 9.40D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00269 0.01295 0.05197 0.05671 0.05824 Eigenvalues --- 0.05916 0.10887 0.13538 0.15644 0.16000 Eigenvalues --- 0.16394 0.22059 0.25273 0.26298 0.29390 Eigenvalues --- 0.36492 0.37230 0.37230 0.37495 0.39523 Eigenvalues --- 0.558951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.88484138D-03. Quartic linear search produced a step of 0.54932. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.09284487 RMS(Int)= 0.00518135 Iteration 2 RMS(Cart)= 0.00495206 RMS(Int)= 0.00014420 Iteration 3 RMS(Cart)= 0.00001619 RMS(Int)= 0.00014322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88356 -0.00699 -0.01462 -0.01513 -0.02975 2.85381 R2 2.66481 -0.00911 -0.02060 -0.00548 -0.02608 2.63874 R3 2.04341 0.00352 0.01176 -0.00111 0.01064 2.05405 R4 2.04559 0.00459 0.01295 0.00127 0.01422 2.05981 R5 3.35196 0.00508 0.01431 0.00600 0.02031 3.37227 R6 2.03564 0.00164 0.00749 -0.00281 0.00468 2.04033 R7 2.03636 0.00243 0.00788 -0.00052 0.00737 2.04373 R8 1.78940 -0.00506 -0.01359 0.00355 -0.01004 1.77936 A1 1.90275 -0.00037 -0.00433 0.00654 0.00217 1.90492 A2 1.91364 0.00036 0.00165 -0.00229 -0.00077 1.91287 A3 1.88642 -0.00219 -0.01330 -0.00912 -0.02256 1.86386 A4 1.94191 0.00047 0.01718 -0.00911 0.00801 1.94993 A5 1.91315 0.00212 0.00138 0.02524 0.02650 1.93965 A6 1.90513 -0.00046 -0.00302 -0.01122 -0.01460 1.89053 A7 1.96150 0.00156 0.02794 -0.02620 0.00153 1.96304 A8 1.92652 0.00053 0.00873 -0.00636 0.00206 1.92858 A9 1.90326 0.00145 -0.00405 0.02177 0.01769 1.92095 A10 1.89152 -0.00175 -0.01050 -0.00947 -0.02042 1.87110 A11 1.87340 -0.00153 -0.02046 0.01339 -0.00701 1.86639 A12 1.90632 -0.00038 -0.00237 0.00804 0.00555 1.91187 A13 1.90029 0.00263 -0.00596 0.02820 0.02224 1.92253 D1 1.03796 0.00041 0.06683 0.10980 0.17675 1.21471 D2 -1.07588 0.00120 0.05615 0.14428 0.20032 -0.87556 D3 3.11304 0.00043 0.05622 0.12461 0.18076 -2.98938 D4 -1.09184 -0.00016 0.04738 0.11834 0.16593 -0.92591 D5 3.07751 0.00063 0.03670 0.15281 0.18950 -3.01618 D6 0.98324 -0.00014 0.03677 0.13315 0.16995 1.15319 D7 3.11638 0.00148 0.05806 0.13852 0.19666 -2.97014 D8 1.00254 0.00227 0.04738 0.17299 0.22023 1.22277 D9 -1.09173 0.00150 0.04744 0.15333 0.20067 -0.89105 D10 -3.02559 -0.00059 -0.00818 0.01289 0.00468 -3.02091 D11 -0.91297 -0.00009 0.00183 0.00855 0.01032 -0.90266 D12 1.19591 0.00104 0.00978 0.00540 0.01528 1.21119 Item Value Threshold Converged? Maximum Force 0.009112 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.234341 0.001800 NO RMS Displacement 0.093918 0.001200 NO Predicted change in Energy=-1.522674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:42:51 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 0.044543 0.011556 -0.010350 2 6 0 0.015129 -0.028991 1.498989 3 17 0 1.631775 0.199785 2.219166 4 1 0 -0.356452 -0.982049 1.844461 5 1 0 -0.614250 0.764059 1.879232 6 8 0 0.693940 -1.129216 -0.486522 7 1 0 0.536987 0.922371 -0.341091 8 1 0 -0.992437 0.041899 -0.344806 9 1 0 0.814241 -1.068826 -1.418446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510170 0.000000 3 Cl 2.743260 1.784527 0.000000 4 H 2.142049 1.079696 2.343113 0.000000 5 H 2.137939 1.081495 2.340638 1.765379 0.000000 6 O 1.396359 2.369289 3.156981 2.560950 3.300400 7 H 1.086956 2.136193 2.876735 3.033428 2.506041 8 H 1.090004 2.102331 3.672243 2.499167 2.368730 9 H 1.934528 3.198635 3.938269 3.467653 4.034195 6 7 8 9 6 O 0.000000 7 H 2.062715 0.000000 8 H 2.058023 1.764761 0.000000 9 H 0.941595 2.280884 2.377078 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): 13.7992262 3.3158106 2.9134831 Leave Link 202 at Fri Oct 12 13:42:52 2007, MaxMem= 6291456 cpu: 0.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.7971817563 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 13:42:53 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 13:42:53 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 13:42:53 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= -612.809261365765 Leave Link 401 at Fri Oct 12 13:42:54 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= -612.979838812316 DIIS: error= 5.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.979838812316 IErMin= 1 ErrMin= 5.21D-03 ErrMax= 5.21D-03 EMaxC= 1.00D-01 BMatC= 4.94D-03 BMatP= 4.94D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.639 Goal= None Shift= 0.000 GapD= 0.639 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.81D-04 MaxDP=9.91D-03 OVMax= 1.93D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.81D-04 CP: 9.99D-01 E= -612.987259224142 Delta-E= -0.007420411826 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.987259224142 IErMin= 2 ErrMin= 1.46D-03 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 4.94D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: -0.318D+00 0.132D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.313D+00 0.131D+01 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=6.06D-03 DE=-7.42D-03 OVMax= 9.17D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.12D-04 CP: 9.99D-01 1.40D+00 E= -612.988136986629 Delta-E= -0.000877762487 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.988136986629 IErMin= 3 ErrMin= 2.75D-04 ErrMax= 2.75D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 3.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: 0.298D-01-0.223D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.297D-01-0.222D+00 0.119D+01 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=2.40D-03 DE=-8.78D-04 OVMax= 2.12D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.96D-05 CP: 9.99D-01 1.47D+00 1.40D+00 E= -612.988169824087 Delta-E= -0.000032837458 Rises=F Damp=F DIIS: error= 7.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988169824087 IErMin= 4 ErrMin= 7.63D-05 ErrMax= 7.63D-05 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-01-0.152D+00 0.300D+00 0.821D+00 Coeff: 0.301D-01-0.152D+00 0.300D+00 0.821D+00 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=6.63D-04 DE=-3.28D-05 OVMax= 6.39D-04 Cycle 5 Pass 0 IDiag 1: RMSU= 1.46D-05 CP: 9.99D-01 1.48D+00 1.51D+00 1.05D+00 E= -612.988172621086 Delta-E= -0.000002797000 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.988172621086 IErMin= 5 ErrMin= 3.37D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-02 0.305D-01-0.130D+00-0.408D-01 0.114D+01 Coeff: -0.462D-02 0.305D-01-0.130D+00-0.408D-01 0.114D+01 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=3.34D-04 DE=-2.80D-06 OVMax= 3.55D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 4.30D-06 CP: 9.99D-01 1.49D+00 1.55D+00 1.22D+00 1.46D+00 E= -612.988173237638 Delta-E= -0.000000616552 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.988173237638 IErMin= 6 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.174D-01-0.385D-01-0.835D-01 0.477D-01 0.106D+01 Coeff: -0.340D-02 0.174D-01-0.385D-01-0.835D-01 0.477D-01 0.106D+01 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=1.10D-04 DE=-6.17D-07 OVMax= 1.32D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -612.988172427714 Delta-E= 0.000000809924 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.988172427714 IErMin= 1 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=1.10D-04 DE= 8.10D-07 OVMax= 2.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.31D-07 CP: 1.00D+00 E= -612.988172430790 Delta-E= -0.000000003076 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.988172430790 IErMin= 2 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-01 0.967D+00 Coeff: 0.331D-01 0.967D+00 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=8.96D-06 DE=-3.08D-09 OVMax= 1.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 1.41D+00 E= -612.988172431548 Delta-E= -0.000000000758 Rises=F Damp=F DIIS: error= 9.74D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.988172431548 IErMin= 3 ErrMin= 9.74D-07 ErrMax= 9.74D-07 EMaxC= 1.00D-01 BMatC= 7.42D-11 BMatP= 2.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D+00 0.415D-02 0.128D+01 Coeff: -0.289D+00 0.415D-02 0.128D+01 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=9.05D-06 DE=-7.58D-10 OVMax= 1.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.92D-08 CP: 1.00D+00 1.85D+00 1.46D+00 E= -612.988172431750 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988172431750 IErMin= 4 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 7.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-01-0.424D-01 0.121D+00 0.950D+00 Coeff: -0.284D-01-0.424D-01 0.121D+00 0.950D+00 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=1.18D-06 DE=-2.02D-10 OVMax= 1.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.89D+00 1.55D+00 1.28D+00 E= -612.988172431740 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -612.988172431750 IErMin= 5 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 2.62D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-01-0.718D-02-0.127D+00 0.146D+00 0.960D+00 Coeff: 0.286D-01-0.718D-02-0.127D+00 0.146D+00 0.960D+00 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=3.77D-07 DE= 9.66D-12 OVMax= 4.21D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 4.36D-09 CP: 1.00D+00 1.90D+00 1.58D+00 1.42D+00 1.11D+00 E= -612.988172431747 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.52D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -612.988172431750 IErMin= 6 ErrMin= 7.52D-09 ErrMax= 7.52D-09 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 2.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.346D-02 0.117D-01-0.781D-01-0.137D+00 0.120D+01 Coeff: -0.256D-02 0.346D-02 0.117D-01-0.781D-01-0.137D+00 0.120D+01 Gap= 0.630 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=9.57D-08 DE=-7.05D-12 OVMax= 9.52D-08 SCF Done: E(RHF) = -612.988172432 A.U. after 12 cycles Convg = 0.4407D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126173461571D+02 PE=-1.782572758472D+03 EE= 3.931700581267D+02 Leave Link 502 at Fri Oct 12 13:42:59 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 13:42:59 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 13:43:00 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 13:43:02 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-9.58738221D-01 3.76623965D-01-8.57211098D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402620 -0.000835999 -0.000657016 2 6 -0.002734629 0.000172251 0.000064259 3 17 0.002610496 0.000238427 0.001416537 4 1 0.000355454 0.000084929 -0.000244816 5 1 0.000695702 -0.000667358 0.000062363 6 8 -0.001174025 0.000730098 0.001734931 7 1 -0.000478888 -0.000090683 -0.000418104 8 1 -0.000072523 0.000136189 -0.001181040 9 1 0.000395793 0.000232145 -0.000777113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734629 RMS 0.000988384 Leave Link 716 at Fri Oct 12 13:43:03 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002967145 RMS 0.000806298 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 2 3 Trust test= 8.54D-01 RLast= 5.74D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00364 0.01290 0.05138 0.05620 0.05711 Eigenvalues --- 0.05966 0.11066 0.13686 0.15247 0.16042 Eigenvalues --- 0.16359 0.21857 0.23701 0.26347 0.30010 Eigenvalues --- 0.35802 0.37230 0.37272 0.37479 0.39163 Eigenvalues --- 0.558731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01937477D-04. Quartic linear search produced a step of 0.00691. Iteration 1 RMS(Cart)= 0.00743573 RMS(Int)= 0.00004708 Iteration 2 RMS(Cart)= 0.00004238 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85381 0.00128 -0.00021 0.00292 0.00272 2.85653 R2 2.63874 -0.00147 -0.00018 -0.00512 -0.00530 2.63344 R3 2.05405 -0.00017 0.00007 0.00020 0.00027 2.05432 R4 2.05981 0.00044 0.00010 0.00201 0.00211 2.06192 R5 3.37227 0.00297 0.00014 0.01125 0.01139 3.38366 R6 2.04033 -0.00028 0.00003 -0.00044 -0.00040 2.03993 R7 2.04373 -0.00087 0.00005 -0.00191 -0.00186 2.04187 R8 1.77936 0.00083 -0.00007 0.00087 0.00081 1.78016 A1 1.90492 -0.00142 0.00002 -0.00604 -0.00602 1.89891 A2 1.91287 0.00050 -0.00001 0.00277 0.00275 1.91562 A3 1.86386 0.00152 -0.00016 0.01031 0.01015 1.87401 A4 1.94993 0.00037 0.00006 0.00025 0.00031 1.95024 A5 1.93965 -0.00018 0.00018 -0.00126 -0.00106 1.93859 A6 1.89053 -0.00071 -0.00010 -0.00548 -0.00560 1.88494 A7 1.96304 0.00048 0.00001 0.00216 0.00216 1.96519 A8 1.92858 -0.00046 0.00001 -0.00338 -0.00337 1.92521 A9 1.92095 0.00059 0.00012 0.00591 0.00602 1.92697 A10 1.87110 -0.00024 -0.00014 -0.00471 -0.00485 1.86625 A11 1.86639 -0.00041 -0.00005 -0.00144 -0.00150 1.86489 A12 1.91187 0.00002 0.00004 0.00130 0.00134 1.91321 A13 1.92253 -0.00005 0.00015 0.00069 0.00084 1.92338 D1 1.21471 -0.00018 0.00122 -0.00310 -0.00188 1.21283 D2 -0.87556 0.00012 0.00138 0.00378 0.00516 -0.87040 D3 -2.98938 0.00002 0.00125 0.00048 0.00173 -2.98765 D4 -0.92591 -0.00004 0.00115 -0.00129 -0.00014 -0.92605 D5 -3.01618 0.00026 0.00131 0.00559 0.00690 -3.00927 D6 1.15319 0.00016 0.00117 0.00229 0.00347 1.15666 D7 -2.97014 -0.00030 0.00136 -0.00198 -0.00063 -2.97078 D8 1.22277 -0.00001 0.00152 0.00490 0.00641 1.22918 D9 -0.89105 -0.00011 0.00139 0.00160 0.00298 -0.88807 D10 -3.02091 0.00051 0.00003 0.01805 0.01808 -3.00283 D11 -0.90266 0.00042 0.00007 0.01760 0.01767 -0.88498 D12 1.21119 -0.00036 0.00011 0.00989 0.00999 1.22118 Item Value Threshold Converged? Maximum Force 0.002967 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.018910 0.001800 NO RMS Displacement 0.007447 0.001200 NO Predicted change in Energy=-5.112545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:43:03 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039936 0.012524 -0.012186 2 6 0 0.014343 -0.027743 1.498669 3 17 0 1.637441 0.197136 2.220526 4 1 0 -0.352627 -0.983189 1.841800 5 1 0 -0.612906 0.762190 1.886049 6 8 0 0.686998 -1.129210 -0.480961 7 1 0 0.533523 0.921306 -0.347261 8 1 0 -0.995476 0.045250 -0.354812 9 1 0 0.822242 -1.067674 -1.411191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511608 0.000000 3 Cl 2.751564 1.790556 0.000000 4 H 2.140751 1.079482 2.344562 0.000000 5 H 2.142779 1.080509 2.344188 1.765234 0.000000 6 O 1.393555 2.363182 3.156036 2.548992 3.296951 7 H 1.087101 2.139556 2.887314 3.033867 2.515411 8 H 1.091120 2.111979 3.686148 2.509192 2.383658 9 H 1.932885 3.193969 3.931114 3.459683 4.034829 6 7 8 9 6 O 0.000000 7 H 2.060593 0.000000 8 H 2.055721 1.762206 0.000000 9 H 0.942021 2.274059 2.378788 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): 13.7858650 3.3101858 2.9092402 Leave Link 202 at Fri Oct 12 13:43:04 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.6711382464 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 13:43:04 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 13:43:05 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 13:43:05 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 13:43:05 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= -612.988152249765 DIIS: error= 7.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.988152249765 IErMin= 1 ErrMin= 7.25D-04 ErrMax= 7.25D-04 EMaxC= 1.00D-01 BMatC= 5.38D-05 BMatP= 5.38D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=9.12D-05 MaxDP=2.30D-03 OVMax= 1.78D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.12D-05 CP: 1.00D+00 E= -612.988216675780 Delta-E= -0.000064426014 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.988216675780 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 5.38D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.203D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.203D+00 0.120D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=6.20D-04 DE=-6.44D-05 OVMax= 8.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 1.27D+00 E= -612.988223021589 Delta-E= -0.000006345809 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.988223021589 IErMin= 3 ErrMin= 5.39D-05 ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 3.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-01 0.185D+00 0.878D+00 Coeff: -0.640D-01 0.185D+00 0.878D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.76D-04 DE=-6.35D-06 OVMax= 2.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.04D-06 CP: 1.00D+00 1.34D+00 1.11D+00 E= -612.988223615317 Delta-E= -0.000000593728 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988223615317 IErMin= 4 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 3.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-01-0.171D+00 0.232D-01 0.112D+01 Coeff: 0.276D-01-0.171D+00 0.232D-01 0.112D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=1.41D-04 DE=-5.94D-07 OVMax= 1.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.36D+00 1.33D+00 1.26D+00 E= -612.988223737563 Delta-E= -0.000000122246 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.988223737563 IErMin= 5 ErrMin= 6.04D-06 ErrMax= 6.04D-06 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 4.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02-0.183D-02-0.533D-01-0.764D-01 0.113D+01 Coeff: 0.222D-02-0.183D-02-0.533D-01-0.764D-01 0.113D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=4.67D-05 DE=-1.22D-07 OVMax= 5.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.40D-07 CP: 1.00D+00 1.37D+00 1.37D+00 1.38D+00 1.43D+00 E= -612.988223746798 Delta-E= -0.000000009235 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.988223746798 IErMin= 6 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 4.24D-10 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.223D-01-0.760D-02-0.154D+00 0.110D+00 0.103D+01 Coeff: -0.343D-02 0.223D-01-0.760D-02-0.154D+00 0.110D+00 0.103D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=1.59D-05 DE=-9.24D-09 OVMax= 1.98D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.37D+00 1.38D+00 1.41D+00 1.65D+00 CP: 1.23D+00 E= -612.988223747846 Delta-E= -0.000000001048 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.988223747846 IErMin= 7 ErrMin= 4.15D-07 ErrMax= 4.15D-07 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 4.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-03 0.270D-02 0.415D-02-0.109D-01-0.933D-01 0.127D+00 Coeff-Com: 0.971D+00 Coeff: -0.597D-03 0.270D-02 0.415D-02-0.109D-01-0.933D-01 0.127D+00 Coeff: 0.971D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.88D-06 DE=-1.05D-09 OVMax= 4.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 1.00D+00 1.37D+00 1.38D+00 1.41D+00 1.70D+00 CP: 1.35D+00 1.21D+00 E= -612.988223747905 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 9.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -612.988223747905 IErMin= 8 ErrMin= 9.75D-08 ErrMax= 9.75D-08 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 3.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.139D-02 0.687D-03 0.101D-01-0.109D-01-0.662D-01 Coeff-Com: 0.359D-01 0.103D+01 Coeff: 0.206D-03-0.139D-02 0.687D-03 0.101D-01-0.109D-01-0.662D-01 Coeff: 0.359D-01 0.103D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=3.88D-07 DE=-5.93D-11 OVMax= 8.58D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.37D+00 1.38D+00 1.41D+00 1.70D+00 CP: 1.38D+00 1.34D+00 1.14D+00 E= -612.988223747916 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -612.988223747916 IErMin= 9 ErrMin= 3.02D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-04-0.394D-03-0.341D-03 0.216D-02 0.751D-02-0.186D-01 Coeff-Com: -0.841D-01 0.103D+00 0.990D+00 Coeff: 0.765D-04-0.394D-03-0.341D-03 0.216D-02 0.751D-02-0.186D-01 Coeff: -0.841D-01 0.103D+00 0.990D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.26D-07 DE=-1.10D-11 OVMax= 2.12D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 4.59D-09 CP: 1.00D+00 1.37D+00 1.38D+00 1.41D+00 1.70D+00 CP: 1.39D+00 1.38D+00 1.25D+00 1.19D+00 E= -612.988223747929 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 9.13D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -612.988223747929 IErMin=10 ErrMin= 9.13D-09 ErrMax= 9.13D-09 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 1.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04 0.125D-03-0.392D-04-0.762D-03-0.853D-04 0.594D-02 Coeff-Com: 0.506D-02-0.757D-01-0.661D-01 0.113D+01 Coeff: -0.199D-04 0.125D-03-0.392D-04-0.762D-03-0.853D-04 0.594D-02 Coeff: 0.506D-02-0.757D-01-0.661D-01 0.113D+01 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=3.70D-08 DE=-1.33D-11 OVMax= 5.88D-08 SCF Done: E(RHF) = -612.988223748 A.U. after 10 cycles Convg = 0.3152D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126102685198D+02 PE=-1.782316256106D+03 EE= 3.930466255919D+02 Leave Link 502 at Fri Oct 12 13:43:10 2007, MaxMem= 6291456 cpu: 9.5 (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 13:43:11 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 13:43:11 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 13:43:14 2007, MaxMem= 6291456 cpu: 4.4 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-9.53135971D-01 3.76227993D-01-8.65420572D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221884 0.000879196 0.000036735 2 6 -0.001473525 -0.000075269 0.000223212 3 17 0.000321271 0.000179674 -0.000134181 4 1 0.000159017 0.000109619 -0.000102898 5 1 0.000422723 -0.000116306 0.000087970 6 8 0.000011707 -0.001011040 -0.000219781 7 1 -0.000207837 -0.000003683 0.000025553 8 1 0.000194193 -0.000003981 0.000331791 9 1 0.000350567 0.000041789 -0.000248400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473525 RMS 0.000426022 Leave Link 716 at Fri Oct 12 13:43:14 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001119807 RMS 0.000294524 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 2 3 4 Trust test= 1.00D+00 RLast= 3.63D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00349 0.01119 0.05041 0.05462 0.05854 Eigenvalues --- 0.06015 0.11339 0.13648 0.14973 0.15901 Eigenvalues --- 0.16421 0.21861 0.25301 0.25782 0.29720 Eigenvalues --- 0.36939 0.37068 0.37300 0.37512 0.44204 Eigenvalues --- 0.555651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.93448697D-05. Quartic linear search produced a step of 0.00768. Iteration 1 RMS(Cart)= 0.00470159 RMS(Int)= 0.00004077 Iteration 2 RMS(Cart)= 0.00003698 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85653 0.00008 0.00002 0.00114 0.00116 2.85769 R2 2.63344 0.00112 -0.00004 0.00202 0.00198 2.63542 R3 2.05432 -0.00011 0.00000 -0.00030 -0.00030 2.05403 R4 2.06192 -0.00029 0.00002 -0.00051 -0.00049 2.06143 R5 3.38366 0.00026 0.00009 0.00279 0.00288 3.38654 R6 2.03993 -0.00018 0.00000 -0.00058 -0.00058 2.03935 R7 2.04187 -0.00030 -0.00001 -0.00120 -0.00121 2.04065 R8 1.78016 0.00030 0.00001 0.00073 0.00074 1.78090 A1 1.89891 0.00012 -0.00005 -0.00046 -0.00051 1.89840 A2 1.91562 -0.00006 0.00002 0.00045 0.00047 1.91609 A3 1.87401 -0.00024 0.00008 -0.00033 -0.00025 1.87376 A4 1.95024 0.00008 0.00000 0.00200 0.00200 1.95224 A5 1.93859 0.00004 -0.00001 -0.00052 -0.00053 1.93807 A6 1.88494 0.00003 -0.00004 -0.00123 -0.00127 1.88366 A7 1.96519 -0.00075 0.00002 -0.00340 -0.00339 1.96181 A8 1.92521 0.00006 -0.00003 0.00034 0.00031 1.92552 A9 1.92697 0.00041 0.00005 0.00325 0.00330 1.93027 A10 1.86625 0.00029 -0.00004 0.00014 0.00011 1.86635 A11 1.86489 -0.00001 -0.00001 -0.00254 -0.00255 1.86234 A12 1.91321 0.00000 0.00001 0.00215 0.00215 1.91537 A13 1.92338 0.00021 0.00001 0.00102 0.00103 1.92440 D1 1.21283 0.00011 -0.00001 0.00874 0.00872 1.22155 D2 -0.87040 0.00020 0.00004 0.01056 0.01061 -0.85979 D3 -2.98765 -0.00011 0.00001 0.00550 0.00551 -2.98213 D4 -0.92605 -0.00003 0.00000 0.00627 0.00627 -0.91978 D5 -3.00927 0.00005 0.00005 0.00810 0.00815 -3.00112 D6 1.15666 -0.00026 0.00003 0.00304 0.00306 1.15972 D7 -2.97078 0.00009 0.00000 0.00767 0.00767 -2.96311 D8 1.22918 0.00018 0.00005 0.00950 0.00955 1.23873 D9 -0.88807 -0.00013 0.00002 0.00444 0.00446 -0.88361 D10 -3.00283 0.00008 0.00014 0.01438 0.01452 -2.98831 D11 -0.88498 0.00014 0.00014 0.01593 0.01606 -0.86892 D12 1.22118 0.00027 0.00008 0.01537 0.01545 1.23663 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.012821 0.001800 NO RMS Displacement 0.004707 0.001200 NO Predicted change in Energy=-9.689232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:43:14 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 0.038990 0.012900 -0.012533 2 6 0 0.012277 -0.028311 1.498892 3 17 0 1.637911 0.201515 2.217256 4 1 0 -0.350306 -0.985301 1.841415 5 1 0 -0.613909 0.760048 1.889394 6 8 0 0.680214 -1.133343 -0.481444 7 1 0 0.535727 0.919955 -0.347122 8 1 0 -0.995886 0.050813 -0.355422 9 1 0 0.828459 -1.067686 -1.409803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512222 0.000000 3 Cl 2.750287 1.792080 0.000000 4 H 2.141280 1.079175 2.345804 0.000000 5 H 2.145188 1.079866 2.343106 1.765795 0.000000 6 O 1.394603 2.364099 3.159431 2.545498 3.298568 7 H 1.086944 2.140321 2.882186 3.033933 2.519769 8 H 1.090861 2.112139 3.684870 2.513244 2.384977 9 H 1.934759 3.194833 3.927039 3.459291 4.038036 6 7 8 9 6 O 0.000000 7 H 2.062753 0.000000 8 H 2.056068 1.761055 0.000000 9 H 0.942411 2.272818 2.385580 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): 13.7748010 3.3063160 2.9081204 Leave Link 202 at Fri Oct 12 13:43:15 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.6107586293 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 13:43:16 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 13:43:16 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 13:43:16 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 13:43:17 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= -612.988186362748 DIIS: error= 7.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.988186362748 IErMin= 1 ErrMin= 7.62D-04 ErrMax= 7.62D-04 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 3.89D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=7.52D-05 MaxDP=2.02D-03 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.52D-05 CP: 1.00D+00 E= -612.988230752468 Delta-E= -0.000044389720 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.988230752468 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 3.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.245D+00 0.124D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.245D+00 0.124D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=5.57D-04 DE=-4.44D-05 OVMax= 7.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.33D+00 E= -612.988235433673 Delta-E= -0.000004681205 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.988235433673 IErMin= 3 ErrMin= 3.62D-05 ErrMax= 3.62D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-01-0.258D+00 0.123D+01 Coeff: 0.272D-01-0.258D+00 0.123D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=2.14D-04 DE=-4.68D-06 OVMax= 2.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.15D-06 CP: 1.00D+00 1.41D+00 1.46D+00 E= -612.988235782681 Delta-E= -0.000000349008 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988235782681 IErMin= 4 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-01-0.189D+00 0.280D+00 0.877D+00 Coeff: 0.315D-01-0.189D+00 0.280D+00 0.877D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=7.81D-05 DE=-3.49D-07 OVMax= 9.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.43D+00 1.62D+00 1.14D+00 E= -612.988235824299 Delta-E= -0.000000041618 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.988235824299 IErMin= 5 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-02 0.494D-01-0.165D+00-0.854D-01 0.121D+01 Coeff: -0.654D-02 0.494D-01-0.165D+00-0.854D-01 0.121D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=3.91D-05 DE=-4.16D-08 OVMax= 4.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.15D-07 CP: 1.00D+00 1.44D+00 1.67D+00 1.35D+00 1.46D+00 E= -612.988235829845 Delta-E= -0.000000005547 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -612.988235829845 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.226D-01-0.418D-01-0.943D-01 0.901D-01 0.103D+01 Coeff: -0.371D-02 0.226D-01-0.418D-01-0.943D-01 0.901D-01 0.103D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=9.44D-06 DE=-5.55D-09 OVMax= 1.29D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.44D+00 1.68D+00 1.40D+00 1.62D+00 CP: 1.21D+00 E= -612.988235830225 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -612.988235830225 IErMin= 7 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 9.32D-12 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-04-0.993D-03 0.642D-02-0.321D-02-0.687D-01 0.913D-01 Coeff-Com: 0.975D+00 Coeff: 0.598D-04-0.993D-03 0.642D-02-0.321D-02-0.687D-01 0.913D-01 Coeff: 0.975D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=7.94D-08 MaxDP=1.05D-06 DE=-3.80D-10 OVMax= 2.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 1.44D+00 1.68D+00 1.40D+00 1.64D+00 CP: 1.32D+00 1.17D+00 E= -612.988235830238 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -612.988235830238 IErMin= 8 ErrMin= 5.65D-08 ErrMax= 5.65D-08 EMaxC= 1.00D-01 BMatC= 7.97D-13 BMatP= 9.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-03-0.235D-02 0.481D-02 0.933D-02-0.141D-01-0.962D-01 Coeff-Com: 0.802D-01 0.102D+01 Coeff: 0.379D-03-0.235D-02 0.481D-02 0.933D-02-0.141D-01-0.962D-01 Coeff: 0.802D-01 0.102D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=2.67D-07 DE=-1.25D-11 OVMax= 5.06D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 7.40D-09 CP: 1.00D+00 1.44D+00 1.68D+00 1.40D+00 1.65D+00 CP: 1.35D+00 1.29D+00 1.07D+00 E= -612.988235830264 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -612.988235830264 IErMin= 9 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 7.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-05-0.270D-04-0.126D-03 0.493D-03 0.271D-02-0.788D-02 Coeff-Com: -0.400D-01 0.378D-01 0.101D+01 Coeff: 0.935D-05-0.270D-04-0.126D-03 0.493D-03 0.271D-02-0.788D-02 Coeff: -0.400D-01 0.378D-01 0.101D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=5.37D-08 DE=-2.59D-11 OVMax= 1.12D-07 SCF Done: E(RHF) = -612.988235830 A.U. after 9 cycles Convg = 0.3853D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126061571233D+02 PE=-1.782194275955D+03 EE= 3.929891243718D+02 Leave Link 502 at Fri Oct 12 13:43:21 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 13:43:22 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 13:43:22 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 13:43:25 2007, MaxMem= 6291456 cpu: 4.3 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-9.45410458D-01 3.79517635D-01-8.63732913D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156993 0.000321027 0.000154383 2 6 -0.000005869 -0.000020798 -0.000204173 3 17 -0.000004724 -0.000039141 -0.000085989 4 1 0.000017192 0.000009034 -0.000009027 5 1 -0.000034045 0.000086854 -0.000026827 6 8 -0.000075197 -0.000217022 -0.000278647 7 1 0.000044764 -0.000141026 0.000026253 8 1 0.000035086 -0.000121264 0.000193693 9 1 0.000179785 0.000122335 0.000230335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321027 RMS 0.000138684 Leave Link 716 at Fri Oct 12 13:43:25 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000326339 RMS 0.000104542 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 3 4 5 Trust test= 1.25D+00 RLast= 3.56D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00381 0.00581 0.05273 0.05464 0.05960 Eigenvalues --- 0.06318 0.11350 0.13710 0.15599 0.16115 Eigenvalues --- 0.16437 0.22063 0.24997 0.26788 0.32461 Eigenvalues --- 0.36454 0.37298 0.37363 0.37996 0.43227 Eigenvalues --- 0.571571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.42027348D-06. Quartic linear search produced a step of 0.33524. Iteration 1 RMS(Cart)= 0.00627379 RMS(Int)= 0.00007074 Iteration 2 RMS(Cart)= 0.00006546 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85769 -0.00033 0.00039 -0.00132 -0.00093 2.85675 R2 2.63542 0.00014 0.00066 -0.00023 0.00043 2.63585 R3 2.05403 -0.00011 -0.00010 -0.00017 -0.00027 2.05375 R4 2.06143 -0.00010 -0.00016 0.00005 -0.00011 2.06132 R5 3.38654 -0.00004 0.00097 0.00176 0.00273 3.38927 R6 2.03935 -0.00002 -0.00019 -0.00005 -0.00025 2.03910 R7 2.04065 0.00007 -0.00041 0.00002 -0.00038 2.04027 R8 1.78090 -0.00019 0.00025 -0.00051 -0.00026 1.78064 A1 1.89840 0.00006 -0.00017 -0.00081 -0.00098 1.89743 A2 1.91609 -0.00005 0.00016 -0.00032 -0.00017 1.91593 A3 1.87376 -0.00010 -0.00008 0.00027 0.00019 1.87395 A4 1.95224 -0.00008 0.00067 -0.00071 -0.00004 1.95220 A5 1.93807 0.00005 -0.00018 0.00065 0.00048 1.93854 A6 1.88366 0.00011 -0.00043 0.00096 0.00053 1.88419 A7 1.96181 -0.00017 -0.00113 -0.00085 -0.00199 1.95982 A8 1.92552 0.00004 0.00010 0.00006 0.00015 1.92567 A9 1.93027 -0.00004 0.00110 0.00078 0.00188 1.93215 A10 1.86635 0.00004 0.00004 -0.00082 -0.00078 1.86557 A11 1.86234 0.00011 -0.00085 -0.00024 -0.00109 1.86125 A12 1.91537 0.00004 0.00072 0.00106 0.00177 1.91714 A13 1.92440 -0.00006 0.00034 -0.00034 0.00001 1.92441 D1 1.22155 -0.00006 0.00292 -0.00498 -0.00206 1.21950 D2 -0.85979 -0.00003 0.00356 -0.00343 0.00013 -0.85966 D3 -2.98213 -0.00007 0.00185 -0.00531 -0.00347 -2.98560 D4 -0.91978 0.00002 0.00210 -0.00338 -0.00128 -0.92106 D5 -3.00112 0.00006 0.00273 -0.00182 0.00091 -3.00022 D6 1.15972 0.00001 0.00103 -0.00371 -0.00269 1.15703 D7 -2.96311 -0.00003 0.00257 -0.00450 -0.00193 -2.96504 D8 1.23873 0.00000 0.00320 -0.00294 0.00026 1.23899 D9 -0.88361 -0.00004 0.00150 -0.00483 -0.00334 -0.88695 D10 -2.98831 0.00014 0.00487 0.01891 0.02378 -2.96453 D11 -0.86892 0.00008 0.00538 0.01750 0.02289 -0.84604 D12 1.23663 0.00020 0.00518 0.01869 0.02387 1.26050 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.024490 0.001800 NO RMS Displacement 0.006283 0.001200 NO Predicted change in Energy=-5.508105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:43:25 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 0.035378 0.012126 -0.012831 2 6 0 0.010637 -0.028108 1.498158 3 17 0 1.640636 0.197817 2.211451 4 1 0 -0.352159 -0.984443 1.841874 5 1 0 -0.611032 0.762423 1.890921 6 8 0 0.675253 -1.135586 -0.480670 7 1 0 0.533137 0.918075 -0.348425 8 1 0 -0.999793 0.050885 -0.354545 9 1 0 0.841418 -1.062599 -1.405300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511728 0.000000 3 Cl 2.749321 1.793523 0.000000 4 H 2.140856 1.079045 2.346393 0.000000 5 H 2.145941 1.079664 2.343400 1.766624 0.000000 6 O 1.394832 2.363045 3.155542 2.544137 3.298698 7 H 1.086799 2.139659 2.880676 3.033272 2.519528 8 H 1.090802 2.111805 3.684805 2.513084 2.387371 9 H 1.934866 3.192247 3.912581 3.460474 4.037993 6 7 8 9 6 O 0.000000 7 H 2.062816 0.000000 8 H 2.056550 1.761230 0.000000 9 H 0.942273 2.266074 2.394576 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): 13.7323432 3.3138191 2.9123048 Leave Link 202 at Fri Oct 12 13:43:26 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.6392018830 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 13:43:26 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 13:43:27 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 13:43:27 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= -612.808921552227 Leave Link 401 at Fri Oct 12 13:43:28 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= -612.988176187020 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.988176187020 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 5.67D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.628 Goal= None Shift= 0.000 GapD= 0.628 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.23D-05 MaxDP=2.86D-03 OVMax= 2.27D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 9.23D-05 CP: 1.00D+00 E= -612.988237176070 Delta-E= -0.000060989050 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.988237176070 IErMin= 2 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 5.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.232D+00 0.123D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.232D+00 0.123D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=7.82D-04 DE=-6.10D-05 OVMax= 1.13D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.31D+00 E= -612.988243470963 Delta-E= -0.000006294893 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.988243470963 IErMin= 3 ErrMin= 4.66D-05 ErrMax= 4.66D-05 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-01-0.500D+00 0.143D+01 Coeff: 0.710D-01-0.500D+00 0.143D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=3.48D-04 DE=-6.29D-06 OVMax= 4.75D-04 Cycle 4 Pass 0 IDiag 1: RMSU= 4.27D-06 CP: 1.00D+00 1.40D+00 1.61D+00 E= -612.988243968799 Delta-E= -0.000000497836 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988243968799 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.845D-01 0.423D-01 0.103D+01 Coeff: 0.151D-01-0.845D-01 0.423D-01 0.103D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=9.59D-05 DE=-4.98D-07 OVMax= 1.13D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -612.988243224977 Delta-E= 0.000000743822 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.988243224977 IErMin= 1 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=9.59D-05 DE= 7.44D-07 OVMax= 3.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.70D-07 CP: 1.00D+00 E= -612.988243229052 Delta-E= -0.000000004075 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.988243229052 IErMin= 2 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D+00 0.858D+00 Coeff: 0.142D+00 0.858D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=1.02D-05 DE=-4.08D-09 OVMax= 1.30D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 1.31D+00 E= -612.988243229988 Delta-E= -0.000000000937 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -612.988243229988 IErMin= 3 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 5.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D+00-0.811D-01 0.138D+01 Coeff: -0.301D+00-0.811D-01 0.138D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=1.24D-05 DE=-9.37D-10 OVMax= 1.54D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.89D-08 CP: 1.00D+00 1.75D+00 1.44D+00 E= -612.988243230296 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -612.988243230296 IErMin= 4 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01-0.427D-01 0.104D+00 0.966D+00 Coeff: -0.276D-01-0.427D-01 0.104D+00 0.966D+00 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=1.08D-06 DE=-3.07D-10 OVMax= 1.58D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.78D+00 1.49D+00 1.11D+00 E= -612.988243230300 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -612.988243230300 IErMin= 5 ErrMin= 4.98D-08 ErrMax= 4.98D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 3.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-01 0.510D-02-0.162D+00 0.120D+00 0.100D+01 Coeff: 0.348D-01 0.510D-02-0.162D+00 0.120D+00 0.100D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.57D-07 DE=-3.87D-12 OVMax= 4.41D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 5.07D-09 CP: 1.00D+00 1.79D+00 1.51D+00 1.24D+00 1.08D+00 E= -612.988243230275 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 6.27D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -612.988243230300 IErMin= 6 ErrMin= 6.27D-09 ErrMax= 6.27D-09 EMaxC= 1.00D-01 BMatC= 8.16D-15 BMatP= 4.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02 0.169D-02-0.491D-02-0.341D-01 0.670D-02 0.103D+01 Coeff: 0.128D-02 0.169D-02-0.491D-02-0.341D-01 0.670D-02 0.103D+01 Gap= 0.628 Goal= None Shift= 0.000 RMSDP=2.02D-09 MaxDP=2.60D-08 DE= 2.50D-11 OVMax= 4.76D-08 SCF Done: E(RHF) = -612.988243230 A.U. after 10 cycles Convg = 0.2024D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 6.126060169898D+02 PE=-1.782252595862D+03 EE= 3.930191337587D+02 Leave Link 502 at Fri Oct 12 13:43:32 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 13:43:33 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 13:43:33 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 13:43:36 2007, MaxMem= 6291456 cpu: 4.2 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l716.exe) Dipole =-9.35860985D-01 3.87098191D-01-8.60932624D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069983 0.000156685 0.000108062 2 6 0.000830290 0.000047508 0.000164245 3 17 -0.000424692 -0.000087738 -0.000153261 4 1 -0.000101046 0.000008992 0.000076075 5 1 -0.000227890 0.000081112 -0.000050882 6 8 -0.000224764 -0.000026921 -0.000282679 7 1 0.000023718 -0.000091869 -0.000022665 8 1 0.000045011 -0.000146517 0.000069793 9 1 0.000149355 0.000058748 0.000091314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830290 RMS 0.000215303 Leave Link 716 at Fri Oct 12 13:43:36 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000457975 RMS 0.000129582 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 3 4 5 6 Trust test= 1.34D+00 RLast= 4.15D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00248 0.00414 0.05265 0.05915 0.06231 Eigenvalues --- 0.06417 0.11480 0.13718 0.15492 0.16399 Eigenvalues --- 0.16658 0.23601 0.27004 0.29106 0.32521 Eigenvalues --- 0.36643 0.37306 0.37348 0.39101 0.45948 Eigenvalues --- 0.571631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.48811566D-06. Quartic linear search produced a step of 0.53219. Iteration 1 RMS(Cart)= 0.00647716 RMS(Int)= 0.00010722 Iteration 2 RMS(Cart)= 0.00010124 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85675 0.00003 -0.00050 0.00102 0.00052 2.85727 R2 2.63585 0.00000 0.00023 0.00064 0.00087 2.63672 R3 2.05375 -0.00006 -0.00015 -0.00045 -0.00060 2.05315 R4 2.06132 -0.00007 -0.00006 -0.00047 -0.00052 2.06079 R5 3.38927 -0.00046 0.00145 -0.00062 0.00083 3.39010 R6 2.03910 0.00005 -0.00013 -0.00013 -0.00026 2.03884 R7 2.04027 0.00017 -0.00020 0.00000 -0.00021 2.04006 R8 1.78064 -0.00006 -0.00014 0.00033 0.00019 1.78083 A1 1.89743 0.00033 -0.00052 0.00143 0.00091 1.89833 A2 1.91593 -0.00007 -0.00009 0.00022 0.00014 1.91607 A3 1.87395 -0.00008 0.00010 0.00040 0.00050 1.87445 A4 1.95220 -0.00013 -0.00002 -0.00045 -0.00047 1.95173 A5 1.93854 -0.00014 0.00025 -0.00178 -0.00153 1.93702 A6 1.88419 0.00009 0.00028 0.00022 0.00050 1.88469 A7 1.95982 0.00013 -0.00106 -0.00005 -0.00111 1.95871 A8 1.92567 0.00009 0.00008 0.00041 0.00049 1.92616 A9 1.93215 -0.00021 0.00100 -0.00064 0.00036 1.93251 A10 1.86557 -0.00005 -0.00042 0.00034 -0.00007 1.86550 A11 1.86125 0.00008 -0.00058 0.00057 -0.00001 1.86125 A12 1.91714 -0.00003 0.00094 -0.00062 0.00033 1.91747 A13 1.92441 0.00002 0.00000 0.00052 0.00053 1.92494 D1 1.21950 0.00002 -0.00109 0.00268 0.00158 1.22108 D2 -0.85966 -0.00006 0.00007 0.00200 0.00207 -0.85759 D3 -2.98560 0.00006 -0.00185 0.00293 0.00109 -2.98452 D4 -0.92106 0.00001 -0.00068 0.00218 0.00150 -0.91956 D5 -3.00022 -0.00006 0.00048 0.00150 0.00199 -2.99823 D6 1.15703 0.00006 -0.00143 0.00243 0.00100 1.15803 D7 -2.96504 -0.00001 -0.00102 0.00157 0.00055 -2.96449 D8 1.23899 -0.00009 0.00014 0.00090 0.00104 1.24003 D9 -0.88695 0.00004 -0.00178 0.00183 0.00005 -0.88690 D10 -2.96453 0.00009 0.01265 0.01650 0.02915 -2.93538 D11 -0.84604 0.00014 0.01218 0.01746 0.02963 -0.81640 D12 1.26050 0.00006 0.01270 0.01618 0.02888 1.28938 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.025743 0.001800 NO RMS Displacement 0.006477 0.001200 NO Predicted change in Energy=-4.203656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 12 13:43:36 2007, MaxMem= 6291456 cpu: 0.0 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032114 0.011013 -0.012909 2 6 0 0.009898 -0.028012 1.498427 3 17 0 1.642658 0.196030 2.207087 4 1 0 -0.353296 -0.983384 1.843970 5 1 0 -0.609271 0.763939 1.891975 6 8 0 0.667514 -1.139088 -0.482345 7 1 0 0.531942 0.914845 -0.350106 8 1 0 -1.003126 0.051759 -0.353294 9 1 0 0.855041 -1.056512 -1.402172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512003 0.000000 3 Cl 2.748903 1.793962 0.000000 4 H 2.141347 1.078909 2.346636 0.000000 5 H 2.146358 1.079554 2.343715 1.766625 0.000000 6 O 1.395290 2.364404 3.156975 2.545200 3.299861 7 H 1.086482 2.139762 2.879170 3.033297 2.520330 8 H 1.090524 2.112215 3.684635 2.514313 2.388211 9 H 1.935683 3.191481 3.900764 3.464515 4.038521 6 7 8 9 6 O 0.000000 7 H 2.062646 0.000000 8 H 2.055677 1.761068 0.000000 9 H 0.942373 2.257761 2.404412 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): 13.7141254 3.3136661 2.9119545 Leave Link 202 at Fri Oct 12 13:43:37 2007, MaxMem= 6291456 cpu: 0.1 (Enter /opt/und/gaussian/03D01/linux86-64/g03/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 171 primitive gaussians, 89 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.6176017748 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 13:43:37 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 13:43:38 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 13:43:38 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= -612.808828762154 Leave Link 401 at Fri Oct 12 13:43:39 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= -612.988154413009 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.988154413009 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 8.25D-05 BMatP= 8.25D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.628 Goal= None Shift= 0.000 GapD= 0.628 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.10D-04 MaxDP=3.40D-03 OVMax= 2.73D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 E= -612.988240157443 Delta-E= -0.000085744434 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.988240157443 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 8.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.230D+00 0.123D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.230D+00 0.123D+01 Gap= 0.628 Goal= None Shift=