Entering Gaussian System, Link 0=/u1/pgm/g03/g03 Initial command: /u1/pgm/g03/l1.exe /work1/user/g03scratch/f1_g03/Gau-17822.inp -scrdir=/work1/user/g03scratch/f1_g03/ Entering Link 1 = /u1/pgm/g03/l1.exe PID= 17823. 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 C.02, 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, 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: IA32L-G03RevC.02 12-Jun-2004 31-Jan-2006 ****************************************** %mem=30000000 ------------------------------------------------------ #p MP2/cc-pVTZ scfcyc=50 Opt Freq=(NoRaman,Anharmonic) ------------------------------------------------------ 1/18=20,38=1,80=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,6=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,7=50,38=5/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,80=1/3(1); 99/8=1000/99; 2/9=110/2; 3/5=16,6=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,7=50,38=5/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,80=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99/8=1000/99; Leave Link 1 at Tue Jan 31 15:07:25 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l101.exe) --------------------------------- H2O MP2/cc-pVTZ (Opt & Frequency) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0.11352 H 0.75315 0. -0.45408 H -0.75315 0. -0.45408 Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Jan 31 15:07:26 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9431 estimate D2E/DX2 ! ! R2 R(1,3) 0.9431 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9945 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jan 31 15:07:26 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.113519 2 1 0 0.753149 0.000000 -0.454076 3 1 0 -0.753149 0.000000 -0.454076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943079 0.000000 3 H 0.943079 1.506298 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.113519 2 1 0 0.000000 0.753149 -0.454076 3 1 0 0.000000 -0.753149 -0.454076 --------------------------------------------------------------------- Rotational constants (GHZ): 876.3353665 442.0183002 293.8181756 Leave Link 202 at Tue Jan 31 15:07:27 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3291766460 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= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:07:27 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) 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. One-electron integral symmetry used in STVInt NBasis= 58 RedAO= T NBF= 23 7 11 17 NBsUse= 58 1.00D-06 NBFU= 23 7 11 17 Leave Link 302 at Tue Jan 31 15:07:28 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:07:28 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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= -76.1562725657606 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Jan 31 15:07:29 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 3600496. IEnd= 17326 IEndB= 17326 NGot= 30000000 MDV= 27687966 LenX= 27687966 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -75.9594385446362 DIIS: error= 8.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.9594385446362 IErMin= 1 ErrMin= 8.26D-02 ErrMax= 8.26D-02 EMaxC= 1.00D-01 BMatC= 2.12D-01 BMatP= 2.12D-01 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.524 Goal= None Shift= 0.000 GapD= 0.524 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.73D-03 MaxDP=6.94D-02 OVMax= 1.28D-01 Cycle 2 Pass 1 IDiag 1: E= -76.0219974294046 Delta-E= -0.062558884768 Rises=F Damp=F DIIS: error= 4.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0219974294046 IErMin= 2 ErrMin= 4.87D-02 ErrMax= 4.87D-02 EMaxC= 1.00D-01 BMatC= 5.96D-02 BMatP= 2.12D-01 IDIUse=3 WtCom= 5.13D-01 WtEn= 4.87D-01 Coeff-Com: 0.323D+00 0.677D+00 Coeff-En: 0.151D+00 0.849D+00 Coeff: 0.239D+00 0.761D+00 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=1.93D-03 MaxDP=4.02D-02 DE=-6.26D-02 OVMax= 5.90D-02 Cycle 3 Pass 1 IDiag 1: E= -76.0556420158158 Delta-E= -0.033644586411 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0556420158158 IErMin= 3 ErrMin= 1.32D-02 ErrMax= 1.32D-02 EMaxC= 1.00D-01 BMatC= 3.50D-03 BMatP= 5.96D-02 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: -0.311D-01 0.162D+00 0.869D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.270D-01 0.141D+00 0.886D+00 Gap= 0.645 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=6.50D-03 DE=-3.36D-02 OVMax= 1.38D-02 Cycle 4 Pass 1 IDiag 1: E= -76.0577302264874 Delta-E= -0.002088210672 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0577302264874 IErMin= 4 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 3.50D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: 0.618D-02-0.607D-01-0.197D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.610D-02-0.599D-01-0.194D+00 0.125D+01 Gap= 0.649 Goal= None Shift= 0.000 RMSDP=6.87D-05 MaxDP=1.01D-03 DE=-2.09D-03 OVMax= 1.85D-03 Cycle 5 Pass 1 IDiag 1: E= -76.0577550775242 Delta-E= -0.000024851037 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0577550775242 IErMin= 5 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 5.27D-07 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: 0.440D-03 0.216D-02-0.337D-02-0.245D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.439D-03 0.215D-02-0.336D-02-0.244D+00 0.125D+01 Gap= 0.649 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.30D-04 DE=-2.49D-05 OVMax= 5.78D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0577561300908 Delta-E= -0.000001052567 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0577561300908 IErMin= 6 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 5.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-03 0.945D-03 0.474D-02 0.172D-01-0.277D+00 0.125D+01 Coeff: -0.217D-03 0.945D-03 0.474D-02 0.172D-01-0.277D+00 0.125D+01 Gap= 0.649 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=4.80D-05 DE=-1.05D-06 OVMax= 1.12D-04 Cycle 7 Pass 1 IDiag 1: E= -76.0577561589325 Delta-E= -0.000000028842 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0577561589325 IErMin= 7 ErrMin= 4.77D-06 ErrMax= 4.77D-06 EMaxC= 1.00D-01 BMatC= 4.91D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.317D-03-0.826D-03 0.120D-01-0.230D-01-0.164D+00 Coeff-Com: 0.118D+01 Coeff: 0.155D-04-0.317D-03-0.826D-03 0.120D-01-0.230D-01-0.164D+00 Coeff: 0.118D+01 Gap= 0.649 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=7.25D-06 DE=-2.88D-08 OVMax= 1.97D-05 Cycle 8 Pass 1 IDiag 1: E= -76.0577561599034 Delta-E= -0.000000000971 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0577561599034 IErMin= 8 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 4.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-05 0.531D-04 0.381D-04-0.491D-02 0.214D-01-0.796D-02 Coeff-Com: -0.373D+00 0.136D+01 Coeff: 0.607D-05 0.531D-04 0.381D-04-0.491D-02 0.214D-01-0.796D-02 Coeff: -0.373D+00 0.136D+01 Gap= 0.649 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.77D-06 DE=-9.71D-10 OVMax= 4.40D-06 Cycle 9 Pass 1 IDiag 1: E= -76.0577561599595 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0577561599595 IErMin= 9 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-05-0.513D-05 0.702D-05 0.846D-03-0.378D-02 0.206D-02 Coeff-Com: 0.764D-01-0.358D+00 0.128D+01 Coeff: -0.163D-05-0.513D-05 0.702D-05 0.846D-03-0.378D-02 0.206D-02 Coeff: 0.764D-01-0.358D+00 0.128D+01 Gap= 0.649 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.65D-07 DE=-5.61D-11 OVMax= 5.21D-07 Cycle 10 Pass 1 IDiag 1: E= -76.0577561599605 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -76.0577561599605 IErMin=10 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 1.59D-14 BMatP= 4.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-06 0.560D-07-0.526D-05-0.180D-03 0.854D-03-0.950D-03 Coeff-Com: -0.156D-01 0.866D-01-0.464D+00 0.139D+01 Coeff: 0.488D-06 0.560D-07-0.526D-05-0.180D-03 0.854D-03-0.950D-03 Coeff: -0.156D-01 0.866D-01-0.464D+00 0.139D+01 Gap= 0.649 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=9.74D-08 DE=-9.81D-13 OVMax= 1.54D-07 SCF Done: E(RHF) = -76.0577561600 A.U. after 10 cycles Convg = 0.4844D-08 -V/T = 2.0000 S**2 = 0.0000 KE= 7.606056011183D+01 PE=-1.994212648285D+02 EE= 3.797377191074D+01 Leave Link 502 at Tue Jan 31 15:07:30 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.01D-04 Largest core mixing into a valence orbital is 1.42D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:07:31 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 302 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 107395 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 2000000 MDV= 29989246 MDiskM= 2153 NBas2p= 1521 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7515152144D-02 E2= -0.3162704306D-01 alpha-beta T2 = 0.4404052767D-01 E2= -0.1970706300D+00 beta-beta T2 = 0.7515152144D-02 E2= -0.3162704306D-01 The integrals were generated 1 times. ANorm= 0.1029111671D+01 E2 = -0.2603247162D+00 EUMP2 = -0.76318080876115D+02 Leave Link 906 at Tue Jan 31 15:07:34 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. Store integrals in memory, NReq= 3442072. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:07:36 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55147 -1.35198 -0.72052 -0.57744 -0.50517 Alpha virt. eigenvalues -- 0.14398 0.20495 0.55260 0.60505 0.66694 Alpha virt. eigenvalues -- 0.78746 0.80479 0.81087 0.86095 0.96344 Alpha virt. eigenvalues -- 1.12020 1.20111 1.54382 1.58523 2.03406 Alpha virt. eigenvalues -- 2.03566 2.07463 2.17072 2.23209 2.60813 Alpha virt. eigenvalues -- 2.97113 3.37037 3.50621 3.58018 3.66614 Alpha virt. eigenvalues -- 3.81442 3.88598 3.89704 3.96600 4.02536 Alpha virt. eigenvalues -- 4.08621 4.20905 4.34491 4.42460 4.59281 Alpha virt. eigenvalues -- 4.69977 4.90313 5.20130 5.26625 5.54287 Alpha virt. eigenvalues -- 6.07323 6.60331 6.95713 6.96561 7.02620 Alpha virt. eigenvalues -- 7.05247 7.14547 7.16714 7.26792 7.47982 Alpha virt. eigenvalues -- 7.82723 8.34062 13.12361 Condensed to atoms (all electrons): 1 2 3 1 O 7.762824 0.357106 0.357106 2 H 0.357106 0.448238 -0.043862 3 H 0.357106 -0.043862 0.448238 Mulliken atomic charges: 1 1 O -0.477036 2 H 0.238518 3 H 0.238518 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 18.8882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9899 Tot= 1.9899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2648 YY= -4.1252 ZZ= -6.0904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4380 YY= 1.7016 ZZ= -0.2636 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1906 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2913 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3427 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.5503 YYYY= -5.4960 ZZZZ= -6.2968 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1580 XXZZ= -2.0249 YYZZ= -1.6427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.329176645990D+00 E-N=-1.994212648899D+02 KE= 7.606056011183D+01 Symmetry A1 KE= 6.795528933514D+01 Symmetry A2 KE= 4.167093100953D-35 Symmetry B1 KE= 4.514685027368D+00 Symmetry B2 KE= 3.590585749315D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 31 15:07:37 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:07:37 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:07:38 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jan 31 15:07:40 2006, MaxMem= 30000000 cpu: 1.4 (Enter /u1/pgm/g03/l716.exe) Use density number 2. Dipole =-3.98377582D-17 4.90059382D-17-7.44425328D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.023500704 2 1 0.011012717 0.000000000 -0.011750352 3 1 -0.011012717 0.000000000 -0.011750352 ------------------------------------------------------------------- Cartesian Forces: Max 0.023500704 RMS 0.010908633 Leave Link 716 at Tue Jan 31 15:07:40 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015866817 RMS 0.013261896 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.59278 R2 0.00000 0.59278 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.59278 0.59278 RFO step: Lambda=-9.97799599D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01827312 RMS(Int)= 0.00031014 Iteration 2 RMS(Cart)= 0.00034966 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78216 0.01587 0.00000 0.02672 0.02672 1.80888 R2 1.78216 0.01587 0.00000 0.02672 0.02672 1.80888 A1 1.84995 -0.00491 0.00000 -0.03051 -0.03051 1.81945 Item Value Threshold Converged? Maximum Force 0.015867 0.000450 NO RMS Force 0.013262 0.000300 NO Maximum Displacement 0.025326 0.001800 NO RMS Displacement 0.018292 0.001200 NO Predicted change in Energy=-5.000794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jan 31 15:07:41 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.126921 2 1 0 0.755566 0.000000 -0.460777 3 1 0 -0.755566 0.000000 -0.460777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.957219 0.000000 3 H 0.957219 1.511132 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117540 2 1 0 0.000000 0.755566 -0.470158 3 1 0 0.000000 -0.755566 -0.470158 --------------------------------------------------------------------- Rotational constants (GHZ): 817.4080104 439.1950923 285.6921058 Leave Link 202 at Tue Jan 31 15:07:41 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1954272761 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= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:07:42 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) 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. One-electron integral symmetry used in STVInt NBasis= 58 RedAO= T NBF= 23 7 11 17 NBsUse= 58 1.00D-06 NBFU= 23 7 11 17 Leave Link 302 at Tue Jan 31 15:07:42 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:07:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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= -76.1554231314786 Leave Link 401 at Tue Jan 31 15:07:43 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 3600496. IEnd= 17326 IEndB= 17326 NGot= 30000000 MDV= 27687966 LenX= 27687966 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0569635561297 DIIS: error= 3.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0569635561297 IErMin= 1 ErrMin= 3.21D-03 ErrMax= 3.21D-03 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.653 Goal= None Shift= 0.000 GapD= 0.653 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.58D-04 MaxDP=1.97D-03 OVMax= 4.94D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0571336910726 Delta-E= -0.000170134943 Rises=F Damp=F DIIS: error= 9.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0571336910726 IErMin= 2 ErrMin= 9.44D-04 ErrMax= 9.44D-04 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.44D-03 Coeff-Com: 0.440D-01 0.956D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.436D-01 0.956D+00 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=9.32D-04 DE=-1.70D-04 OVMax= 1.39D-03 Cycle 3 Pass 1 IDiag 1: E= -76.0571485397437 Delta-E= -0.000014848671 Rises=F Damp=F DIIS: error= 4.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0571485397437 IErMin= 3 ErrMin= 4.94D-04 ErrMax= 4.94D-04 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 Coeff-Com: -0.656D-01 0.254D+00 0.812D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.652D-01 0.252D+00 0.813D+00 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=3.48D-04 DE=-1.48D-05 OVMax= 8.33D-04 Cycle 4 Pass 1 IDiag 1: E= -76.0571521236479 Delta-E= -0.000003583904 Rises=F Damp=F DIIS: error= 9.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0571521236479 IErMin= 4 ErrMin= 9.83D-05 ErrMax= 9.83D-05 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-02-0.906D-01-0.585D-01 0.114D+01 Coeff: 0.516D-02-0.906D-01-0.585D-01 0.114D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=9.74D-06 MaxDP=1.15D-04 DE=-3.58D-06 OVMax= 3.48D-04 Cycle 5 Pass 1 IDiag 1: E= -76.0571524538185 Delta-E= -0.000000330171 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0571524538185 IErMin= 5 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 9.18D-09 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-02-0.935D-02-0.456D-01-0.138D+00 0.119D+01 Coeff: 0.336D-02-0.935D-02-0.456D-01-0.138D+00 0.119D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=4.17D-05 DE=-3.30D-07 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0571524801706 Delta-E= -0.000000026352 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0571524801706 IErMin= 6 ErrMin= 4.26D-06 ErrMax= 4.26D-06 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 9.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.736D-02 0.188D-01-0.970D-02-0.400D+00 0.139D+01 Coeff: -0.131D-02 0.736D-02 0.188D-01-0.970D-02-0.400D+00 0.139D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=5.76D-07 MaxDP=7.30D-06 DE=-2.64D-08 OVMax= 2.68D-05 Cycle 7 Pass 1 IDiag 1: E= -76.0571524814055 Delta-E= -0.000000001235 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0571524814055 IErMin= 7 ErrMin= 7.54D-07 ErrMax= 7.54D-07 EMaxC= 1.00D-01 BMatC= 7.66D-12 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.167D-02-0.417D-02 0.244D-02 0.965D-01-0.405D+00 Coeff-Com: 0.131D+01 Coeff: 0.279D-03-0.167D-02-0.417D-02 0.244D-02 0.965D-01-0.405D+00 Coeff: 0.131D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=1.39D-06 DE=-1.23D-09 OVMax= 2.21D-06 Cycle 8 Pass 1 IDiag 1: E= -76.0571524814215 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 9.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0571524814215 IErMin= 8 ErrMin= 9.39D-08 ErrMax= 9.39D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 7.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-04 0.432D-03 0.100D-02-0.535D-03-0.250D-01 0.115D+00 Coeff-Com: -0.473D+00 0.138D+01 Coeff: -0.676D-04 0.432D-03 0.100D-02-0.535D-03-0.250D-01 0.115D+00 Coeff: -0.473D+00 0.138D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.59D-07 DE=-1.60D-11 OVMax= 3.47D-07 Cycle 9 Pass 1 IDiag 1: E= -76.0571524814220 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0571524814220 IErMin= 9 ErrMin= 1.70D-08 ErrMax= 1.70D-08 EMaxC= 1.00D-01 BMatC= 3.33D-15 BMatP= 2.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.730D-04-0.156D-03 0.473D-04 0.423D-02-0.202D-01 Coeff-Com: 0.904D-01-0.347D+00 0.127D+01 Coeff: 0.111D-04-0.730D-04-0.156D-03 0.473D-04 0.423D-02-0.202D-01 Coeff: 0.904D-01-0.347D+00 0.127D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=2.65D-08 DE=-4.55D-13 OVMax= 4.91D-08 SCF Done: E(RHF) = -76.0571524814 A.U. after 9 cycles Convg = 0.1774D-08 -V/T = 2.0007 S**2 = 0.0000 KE= 7.600620678639D+01 PE=-1.991256880974D+02 EE= 3.786690155353D+01 Leave Link 502 at Tue Jan 31 15:07:45 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 1.46D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:07:45 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 302 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 107395 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 2000000 MDV= 29989246 MDiskM= 2153 NBas2p= 1521 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7627609995D-02 E2= -0.3175544740D-01 alpha-beta T2 = 0.4480809586D-01 E2= -0.1979775502D+00 beta-beta T2 = 0.7627609995D-02 E2= -0.3175544740D-01 The integrals were generated 1 times. ANorm= 0.1029593763D+01 E2 = -0.2614884450D+00 EUMP2 = -0.76318640926395D+02 Leave Link 906 at Tue Jan 31 15:07:49 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. Store integrals in memory, NReq= 3442072. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:07:50 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:07:51 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:07:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jan 31 15:07:53 2006, MaxMem= 30000000 cpu: 1.4 (Enter /u1/pgm/g03/l716.exe) Use density number 2. Dipole =-4.04111793D-17 1.16009632D-16-7.57143853D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.003416600 2 1 0.000553591 0.000000000 -0.001708300 3 1 -0.000553591 0.000000000 -0.001708300 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416600 RMS 0.001419024 Leave Link 716 at Tue Jan 31 15:07:54 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001824320 RMS 0.001606587 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.12D+00 RLast= 4.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.58044 R2 -0.01234 0.58044 A1 0.02621 0.02621 0.14711 Eigenvalues --- 0.14387 0.57134 0.59278 RFO step: Lambda=-1.45951615D-05. Quartic linear search produced a step of 0.16499. Iteration 1 RMS(Cart)= 0.00718765 RMS(Int)= 0.00004061 Iteration 2 RMS(Cart)= 0.00004207 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80888 0.00149 0.00441 -0.00099 0.00342 1.81230 R2 1.80888 0.00149 0.00441 -0.00099 0.00342 1.81230 A1 1.81945 -0.00182 -0.00503 -0.00923 -0.01426 1.80519 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.008179 0.001800 NO RMS Displacement 0.007209 0.001200 NO Predicted change in Energy=-1.713225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jan 31 15:07:54 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.131249 2 1 0 0.752777 0.000000 -0.462941 3 1 0 -0.752777 0.000000 -0.462941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959028 0.000000 3 H 0.959028 1.505553 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118838 2 1 0 0.000000 0.752777 -0.475353 3 1 0 0.000000 -0.752777 -0.475353 --------------------------------------------------------------------- Rotational constants (GHZ): 799.6424464 442.4556057 284.8456950 Leave Link 202 at Tue Jan 31 15:07:55 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1800396639 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= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:07:55 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) 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. One-electron integral symmetry used in STVInt NBasis= 58 RedAO= T NBF= 23 7 11 17 NBsUse= 58 1.00D-06 NBFU= 23 7 11 17 Leave Link 302 at Tue Jan 31 15:07:56 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:07:56 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Jan 31 15:07:57 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 3600496. IEnd= 17326 IEndB= 17326 NGot= 30000000 MDV= 27687966 LenX= 27687966 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0569487377718 DIIS: error= 6.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0569487377718 IErMin= 1 ErrMin= 6.78D-04 ErrMax= 6.78D-04 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.30D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=6.51D-04 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0569594344798 Delta-E= -0.000010696708 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0569594344798 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 7.73D-07 BMatP= 1.30D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.864D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.862D-01 0.109D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.74D-04 DE=-1.07D-05 OVMax= 3.86D-04 Cycle 3 Pass 1 IDiag 1: E= -76.0569602254649 Delta-E= -0.000000790985 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0569602254649 IErMin= 3 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 7.73D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.712D-01 0.314D+00 0.758D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.712D-01 0.313D+00 0.758D+00 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=9.40D-05 DE=-7.91D-07 OVMax= 1.49D-04 Cycle 4 Pass 1 IDiag 1: E= -76.0569603625725 Delta-E= -0.000000137108 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0569603625725 IErMin= 4 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-01-0.131D+00-0.547D-01 0.117D+01 Coeff: 0.150D-01-0.131D+00-0.547D-01 0.117D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=3.64D-05 DE=-1.37D-07 OVMax= 7.26D-05 Cycle 5 Pass 1 IDiag 1: E= -76.0569603768794 Delta-E= -0.000000014307 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0569603768794 IErMin= 5 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 7.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-03 0.299D-02-0.198D-01-0.165D+00 0.118D+01 Coeff: 0.575D-03 0.299D-02-0.198D-01-0.165D+00 0.118D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=8.57D-06 DE=-1.43D-08 OVMax= 2.03D-05 Cycle 6 Pass 1 IDiag 1: E= -76.0569603776566 Delta-E= -0.000000000777 Rises=F Damp=F DIIS: error= 9.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0569603776566 IErMin= 6 ErrMin= 9.85D-07 ErrMax= 9.85D-07 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.961D-02 0.995D-02-0.603D-01-0.232D+00 0.127D+01 Coeff: -0.124D-02 0.961D-02 0.995D-02-0.603D-01-0.232D+00 0.127D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.41D-06 DE=-7.77D-10 OVMax= 5.69D-06 Cycle 7 Pass 1 IDiag 1: E= -76.0569603777117 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0569603777117 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.248D-02-0.227D-02 0.176D-01 0.469D-01-0.380D+00 Coeff-Com: 0.132D+01 Coeff: 0.298D-03-0.248D-02-0.227D-02 0.176D-01 0.469D-01-0.380D+00 Coeff: 0.132D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=3.77D-07 DE=-5.51D-11 OVMax= 6.18D-07 Cycle 8 Pass 1 IDiag 1: E= -76.0569603777127 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0569603777127 IErMin= 8 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 4.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-04 0.588D-03 0.441D-03-0.425D-02-0.937D-02 0.997D-01 Coeff-Com: -0.470D+00 0.138D+01 Coeff: -0.664D-04 0.588D-03 0.441D-03-0.425D-02-0.937D-02 0.997D-01 Coeff: -0.470D+00 0.138D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=3.84D-08 DE=-9.66D-13 OVMax= 9.24D-08 SCF Done: E(RHF) = -76.0569603777 A.U. after 8 cycles Convg = 0.3149D-08 -V/T = 2.0007 S**2 = 0.0000 KE= 7.600047344075D+01 PE=-1.990902664648D+02 EE= 3.785279298245D+01 Leave Link 502 at Tue Jan 31 15:07:58 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 1.47D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:07:59 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 302 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 107395 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 2000000 MDV= 29989246 MDiskM= 2153 NBas2p= 1521 Fully direct method using O(ONN) memory. IMap= 1 2 3 4 5 JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7646776198D-02 E2= -0.3178047792D-01 alpha-beta T2 = 0.4493093666D-01 E2= -0.1981361973D+00 beta-beta T2 = 0.7646776198D-02 E2= -0.3178047792D-01 The integrals were generated 1 times. ANorm= 0.1029672030D+01 E2 = -0.2616971531D+00 EUMP2 = -0.76318657530837D+02 Leave Link 906 at Tue Jan 31 15:08:02 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. Store integrals in memory, NReq= 3442072. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:08:04 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:08:04 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:08:05 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jan 31 15:08:07 2006, MaxMem= 30000000 cpu: 1.4 (Enter /u1/pgm/g03/l716.exe) Use density number 2. Dipole =-4.02000167D-17 5.95226993D-17-7.61987538D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000099676 2 1 0.000166166 0.000000000 0.000049838 3 1 -0.000166166 0.000000000 0.000049838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166166 RMS 0.000088270 Leave Link 716 at Tue Jan 31 15:08:07 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257477 RMS 0.000169426 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.69D-01 RLast= 1.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.56186 R2 -0.03092 0.56186 A1 0.03007 0.03007 0.16042 Eigenvalues --- 0.15560 0.53576 0.59278 RFO step: Lambda=-1.94753700D-07. Quartic linear search produced a step of -0.07621. Iteration 1 RMS(Cart)= 0.00092526 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81230 0.00010 -0.00026 0.00036 0.00010 1.81240 R2 1.81230 0.00010 -0.00026 0.00036 0.00010 1.81240 A1 1.80519 0.00026 0.00109 0.00048 0.00157 1.80675 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-2.116833D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.959 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.959 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 103.4297 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.021 Angstoms. Leave Link 103 at Tue Jan 31 15:08:08 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.131249 2 1 0 0.752777 0.000000 -0.462941 3 1 0 -0.752777 0.000000 -0.462941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959028 0.000000 3 H 0.959028 1.505553 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118838 2 1 0 0.000000 0.752777 -0.475353 3 1 0 0.000000 -0.752777 -0.475353 --------------------------------------------------------------------- Rotational constants (GHZ): 799.6424464 442.4556057 284.8456950 Leave Link 202 at Tue Jan 31 15:08:08 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55559 -1.34556 -0.70673 -0.57954 -0.50469 Alpha virt. eigenvalues -- 0.14188 0.20411 0.54166 0.60514 0.66780 Alpha virt. eigenvalues -- 0.78718 0.79513 0.80585 0.86306 0.95050 Alpha virt. eigenvalues -- 1.13432 1.19922 1.52275 1.56594 2.04116 Alpha virt. eigenvalues -- 2.05419 2.06297 2.17279 2.23326 2.58393 Alpha virt. eigenvalues -- 2.96556 3.34550 3.48484 3.58967 3.66057 Alpha virt. eigenvalues -- 3.79765 3.87691 3.88733 3.96419 4.01654 Alpha virt. eigenvalues -- 4.07237 4.19182 4.30576 4.37373 4.59774 Alpha virt. eigenvalues -- 4.68223 4.86276 5.15950 5.25026 5.52358 Alpha virt. eigenvalues -- 6.05300 6.57806 6.91474 6.93815 7.00475 Alpha virt. eigenvalues -- 7.01872 7.03496 7.17799 7.23633 7.44854 Alpha virt. eigenvalues -- 7.79479 8.28960 12.84258 Condensed to atoms (all electrons): 1 2 3 1 O 7.780722 0.350195 0.350195 2 H 0.350195 0.450897 -0.041648 3 H 0.350195 -0.041648 0.450897 Mulliken atomic charges: 1 1 O -0.481112 2 H 0.240556 3 H 0.240556 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 19.0934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0437 Tot= 2.0437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2976 YY= -4.2021 ZZ= -6.0246 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4562 YY= 1.6393 ZZ= -0.1832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2294 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2871 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3830 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.5876 YYYY= -5.6879 ZZZZ= -6.4228 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1921 XXZZ= -2.0615 YYZZ= -1.6396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.180039663927D+00 E-N=-1.990902663730D+02 KE= 7.600047344075D+01 Symmetry A1 KE= 6.792190466856D+01 Symmetry A2 KE= 4.064192394881D-35 Symmetry B1 KE= 4.520183890649D+00 Symmetry B2 KE= 3.558384881542D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 31 15:08:09 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\FOpt\RMP2-FC\CC-pVTZ\H2O1\\31-Jan-2006\0\\#P MP2 /CC-PVTZ SCFCYC=50 OPT FREQ=(NORAMAN,ANHARMONIC)\\H2O MP2/cc-pVTZ (Opt & Frequency)\\0,1\O,0.,0.,0.1188381293\H,0.7527767167,0.,-0.475352517 1\H,-0.7527767167,0.,-0.4753525171\\Version=IA32L-G03RevC.02\State=1-A 1\HF=-76.0569604\MP2=-76.3186575\RMSD=3.149e-09\RMSF=8.827e-05\Dipole= 0.,0.,-0.7619875\PG=C02V [C2(O1),SGV(H2)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Leave Link 9999 at Tue Jan 31 15:08:10 2006, MaxMem= 30000000 cpu: 0.1 Job cpu time: 0 days 0 hours 0 minutes 44.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 31 15:08:10 2006. (Enter /u1/pgm/g03/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=21,40=1,46=1,80=1/1,3,6; 2/40=1/2; 3/5=16,6=1,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,7=50,38=6,96=-2/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1,60=-2/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4,60=-2/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2,22=-1/1; 7/10=1,12=2,25=1,44=2,71=1/1,2,3,16; 1/38=20,46=1,80=1/6(3); 7/8=1,25=1,44=-1,71=1/16; 1/10=4,30=1,38=20,46=1,80=1/3; 99/8=1000/99; 3/5=16,6=1,11=1,16=1,25=1,30=1,70=5,71=2/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,7=50,38=5,96=-2/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1,60=-2/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4,60=-2/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2,22=-1/1; 7/7=1,10=1,12=2,25=1,44=2,71=1/1,2,3,16; 1/38=20,46=1,80=1/6(-12); 7/8=1,25=1,44=-1,71=1/16; 1/10=4,30=1,38=20,46=1,80=1/3; 99/8=1000/99; Leave Link 1 at Tue Jan 31 15:08:10 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l101.exe) --------------------------------- H2O MP2/cc-pVTZ (Opt & Frequency) --------------------------------- Redundant internal coordinates taken from checkpoint file: /work1/user/g03scratch/f1_g03/Gau-17823.chk Charge = 0 Multiplicity = 1 O,0,0.,0.,0.1188381293 H,0,0.7527767167,0.,-0.4753525171 H,0,-0.7527767167,0.,-0.4753525171 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 IAtSpn= 0 1 1 AtZEff= -5.6000000 -1.0000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Jan 31 15:08:10 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.959 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.959 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.4297 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jan 31 15:08:11 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l106.exe) NDeriv= 9 NFrqRd= 0 LFDDif= 0 Numerical evaluation of third derivatives. Nuclear step= 0.025000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Tue Jan 31 15:08:11 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118838 2 1 0 0.752777 0.000000 -0.475353 3 1 0 -0.752777 0.000000 -0.475353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959028 0.000000 3 H 0.959028 1.505553 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118838 2 1 0 0.000000 0.752777 -0.475353 3 1 0 0.000000 -0.752777 -0.475353 --------------------------------------------------------------------- Rotational constants (GHZ): 799.6424464 442.4556057 284.8456950 Leave Link 202 at Tue Jan 31 15:08:12 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1800396639 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= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:08:12 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) 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. One-electron integral symmetry used in STVInt NBasis= 58 RedAO= T NBF= 23 7 11 17 NBsUse= 58 1.00D-06 NBFU= 23 7 11 17 Leave Link 302 at Tue Jan 31 15:08:13 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:08:13 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l401.exe) Initial guess read from the checkpoint file: /work1/user/g03scratch/f1_g03/Gau-17823.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Jan 31 15:08:14 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 3600496. IEnd= 17326 IEndB= 17326 NGot= 30000000 MDV= 27687966 LenX= 27687966 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0569603777126 DIIS: error= 4.30D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0569603777126 IErMin= 1 ErrMin= 4.30D-09 ErrMax= 4.30D-09 EMaxC= 1.00D-01 BMatC= 1.99D-16 BMatP= 1.99D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=4.05D-10 MaxDP=7.02D-09 OVMax= 8.19D-09 SCF Done: E(RHF) = -76.0569603777 A.U. after 1 cycles Convg = 0.4055D-09 -V/T = 2.0007 S**2 = 0.0000 KE= 7.600047347434D+01 PE=-1.990902664066D+02 EE= 3.785279289063D+01 Leave Link 502 at Tue Jan 31 15:08:15 2006, MaxMem= 30000000 cpu: 0.8 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 1.47D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:08:16 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 0 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 145420 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 3500000 MDV= 29989168 MDiskM= 2153 NBas2p= 1521 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 84005 words. Estimated scratch disk usage= 1888494 words. IMap= 1 2 3 4 5 Actual scratch disk usage= 1888494 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7646776219D-02 E2= -0.3178047801D-01 alpha-beta T2 = 0.4493093669D-01 E2= -0.1981361974D+00 beta-beta T2 = 0.7646776219D-02 E2= -0.3178047801D-01 The integrals were generated 1 times. ANorm= 0.1029672030D+01 E2 = -0.2616971535D+00 EUMP2 = -0.76318657531171D+02 Leave Link 906 at Tue Jan 31 15:08:42 2006, MaxMem= 30000000 cpu: 25.7 (Enter /u1/pgm/g03/l1101.exe) Using compressed Sx but separate Hx and Fx, NAtomX= 3. Will process 4 centers per pass. Leave Link 1101 at Tue Jan 31 15:08:43 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l1102.exe) Use density number 0. Leave Link 1102 at Tue Jan 31 15:08:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:08:45 2006, MaxMem= 30000000 cpu: 2.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 1. Store integrals in memory, NReq= 3442072. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 7.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. Saving first derivative matrices. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:08:48 2006, MaxMem= 30000000 cpu: 1.7 (Enter /u1/pgm/g03/l811.exe) MDV= 30000000. Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1 NAtoms= 3 NAtomA= 3 NAtomX= 3. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 140450 In DefCFB: NBatch= 1, ICI= 5, ICA= 53, LFMax= 18 Large arrays: LIAPS= 3996200, LIARS= 4220125 words. In StABat: MaxSiz= 35 MinSiz= 30 NAtomB= 2 DoIAMN: NPSUse= 1. Leave Link 811 at Tue Jan 31 15:08:57 2006, MaxMem= 30000000 cpu: 8.5 (Enter /u1/pgm/g03/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Closed-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 25381479. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7646776219D-02 E2= -0.3178047801D-01 alpha-beta T2 = 0.4493093669D-01 E2= -0.1981361974D+00 beta-beta T2 = 0.7646776219D-02 E2= -0.3178047801D-01 ANorm= 0.1456176149D+01 E2= -0.2616971535D+00 EUMP2= -0.76318657531171D+02 Leave Link 804 at Tue Jan 31 15:08:59 2006, MaxMem= 30000000 cpu: 1.4 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:09:00 2006, MaxMem= 30000000 cpu: 1.0 (Enter /u1/pgm/g03/l1102.exe) Use density number 2. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jan 31 15:09:00 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for generalized density number 2 NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:09:03 2006, MaxMem= 30000000 cpu: 1.9 (Enter /u1/pgm/g03/l1112.exe) MP22nd: MDV= 30000000 This link is doing NAtomX= 3 total of 12 degrees of freedom. Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 5 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 5743170. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Symmetry is being used. Discarding MO integrals. Leave Link 1112 at Tue Jan 31 15:09:07 2006, MaxMem= 30000000 cpu: 3.8 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55559 -1.34556 -0.70673 -0.57954 -0.50469 Alpha virt. eigenvalues -- 0.14188 0.20411 0.54166 0.60514 0.66780 Alpha virt. eigenvalues -- 0.78718 0.79513 0.80585 0.86306 0.95050 Alpha virt. eigenvalues -- 1.13432 1.19922 1.52275 1.56594 2.04116 Alpha virt. eigenvalues -- 2.05419 2.06297 2.17279 2.23326 2.58393 Alpha virt. eigenvalues -- 2.96556 3.34550 3.48484 3.58967 3.66057 Alpha virt. eigenvalues -- 3.79765 3.87691 3.88733 3.96419 4.01654 Alpha virt. eigenvalues -- 4.07237 4.19182 4.30576 4.37373 4.59774 Alpha virt. eigenvalues -- 4.68223 4.86276 5.15950 5.25026 5.52358 Alpha virt. eigenvalues -- 6.05300 6.57806 6.91474 6.93815 7.00475 Alpha virt. eigenvalues -- 7.01872 7.03496 7.17799 7.23633 7.44854 Alpha virt. eigenvalues -- 7.79479 8.28960 12.84258 Condensed to atoms (all electrons): 1 2 3 1 O 7.804530 0.332727 0.332727 2 H 0.332727 0.474738 -0.042458 3 H 0.332727 -0.042458 0.474738 Mulliken atomic charges: 1 1 O -0.469985 2 H 0.234992 3 H 0.234992 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.504691 2 H 0.252346 3 H 0.252346 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19.3705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9368 Tot= 1.9368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4007 YY= -4.3451 ZZ= -6.1512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4350 YY= 1.6206 ZZ= -0.1856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0982 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2530 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2933 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.8191 YYYY= -6.0445 ZZZZ= -6.7086 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2840 XXZZ= -2.1446 YYZZ= -1.7755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.180039663927D+00 E-N=-1.992243619153D+02 KE= 7.634183553745D+01 Symmetry A1 KE= 6.807435189647D+01 Symmetry A2 KE= 2.521273237598D-02 Symmetry B1 KE= 4.541044153694D+00 Symmetry B2 KE= 3.701226754910D+00 Exact polarizability: 5.497 0.000 8.267 0.000 0.000 7.177 Approx polarizability: 4.297 0.000 6.847 0.000 0.000 5.934 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 31 15:09:08 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:09:09 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:09:09 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jan 31 15:09:16 2006, MaxMem= 30000000 cpu: 6.4 (Enter /u1/pgm/g03/l716.exe) Dipole =-4.25327430D-17-2.36597569D-17-7.61987533D-01 Polarizability= 5.49727221D+00 2.72090650D-16 8.26668038D+00 1.88883931D-16 5.40533670D-16 7.17683160D+00 ---------------------------------------------------------------------- Inverted Eigenvector 1 DinFIO: LStep= 64 LStep0= 199 MxStep= 6 LnDina= 967 3 Variables with Step = 0.472D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000099674 2 1 0.000166166 0.000000000 0.000049837 3 1 -0.000166166 0.000000000 0.000049837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166166 RMS 0.000088270 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.689562D+00 2 0.000000D+00 0.887674D-04 3 0.000000D+00 0.000000D+00 0.466158D+00 4 -0.344781D+00 0.000000D+00 0.206968D+00 0.376862D+00 5 0.000000D+00 -0.443837D-04 0.000000D+00 0.000000D+00 -0.362132D-04 6 0.272112D+00 0.000000D+00 -0.233079D+00 -0.239540D+00 0.000000D+00 7 -0.344781D+00 0.000000D+00 -0.206968D+00 -0.320807D-01 0.000000D+00 8 0.000000D+00 -0.443837D-04 0.000000D+00 0.000000D+00 0.805969D-04 9 -0.272112D+00 0.000000D+00 -0.233079D+00 0.325717D-01 0.000000D+00 6 7 8 9 6 0.223874D+00 7 -0.325717D-01 0.376862D+00 8 0.000000D+00 0.000000D+00 -0.362132D-04 9 0.920468D-02 0.239540D+00 0.000000D+00 0.223874D+00 Force constants in internal coordinates: 1 2 3 1 0.551124D+00 2 -0.838186D-02 0.551124D+00 3 0.338720D-01 0.338720D-01 0.163129D+00 Leave Link 716 at Tue Jan 31 15:09:17 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l106.exe) NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Leave Link 106 at Tue Jan 31 15:09:17 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3555395952 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:09:18 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l302.exe) 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= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Leave Link 302 at Tue Jan 31 15:09:18 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:09:19 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/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 Tue Jan 31 15:09:19 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Keep R1 integrals in memory in canonical form, NReq= 3600394. IEnd= 17224 IEndB= 17224 NGot= 30000000 MDV= 27688068 LenX= 27688068 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0573878039847 DIIS: error= 2.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0573878039847 IErMin= 1 ErrMin= 2.80D-03 ErrMax= 2.80D-03 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.672 Goal= None Shift= 0.000 GapD= 0.672 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.51D-04 MaxDP=1.58D-03 OVMax= 4.43D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0575689104650 Delta-E= -0.000181106480 Rises=F Damp=F DIIS: error= 8.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0575689104650 IErMin= 2 ErrMin= 8.72D-04 ErrMax= 8.72D-04 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.72D-03 Coeff-Com: 0.931D-01 0.907D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.923D-01 0.908D+00 Gap= 0.649 Goal= None Shift= 0.000 RMSDP=4.98D-05 MaxDP=9.87D-04 DE=-1.81D-04 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: E= -76.0575848141617 Delta-E= -0.000015903697 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0575848141617 IErMin= 3 ErrMin= 3.51D-04 ErrMax= 3.51D-04 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 2.60D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.494D-01 0.229D+00 0.821D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.492D-01 0.228D+00 0.821D+00 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=2.06D-04 DE=-1.59D-05 OVMax= 8.58D-04 Cycle 4 Pass 1 IDiag 1: E= -76.0575884171777 Delta-E= -0.000003603016 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0575884171777 IErMin= 4 ErrMin= 7.75D-05 ErrMax= 7.75D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 4.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-03-0.733D-01-0.493D-01 0.112D+01 Coeff: 0.617D-03-0.733D-01-0.493D-01 0.112D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=7.46D-06 MaxDP=1.15D-04 DE=-3.60D-06 OVMax= 3.48D-04 Cycle 5 Pass 1 IDiag 1: E= -76.0575887552236 Delta-E= -0.000000338046 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0575887552236 IErMin= 5 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-02-0.840D-02-0.561D-01-0.194D+00 0.125D+01 Coeff: 0.361D-02-0.840D-02-0.561D-01-0.194D+00 0.125D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=3.80D-05 DE=-3.38D-07 OVMax= 1.49D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0575887881034 Delta-E= -0.000000032880 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0575887881034 IErMin= 6 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.532D-02 0.215D-01 0.284D-01-0.436D+00 0.138D+01 Coeff: -0.123D-02 0.532D-02 0.215D-01 0.284D-01-0.436D+00 0.138D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=1.05D-05 DE=-3.29D-08 OVMax= 2.21D-05 Cycle 7 Pass 1 IDiag 1: E= -76.0575887890185 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 5.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0575887890185 IErMin= 7 ErrMin= 5.50D-07 ErrMax= 5.50D-07 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 3.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.107D-02-0.427D-02-0.590D-02 0.950D-01-0.382D+00 Coeff-Com: 0.130D+01 Coeff: 0.236D-03-0.107D-02-0.427D-02-0.590D-02 0.950D-01-0.382D+00 Coeff: 0.130D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=8.67D-07 DE=-9.15D-10 OVMax= 1.88D-06 Cycle 8 Pass 1 IDiag 1: E= -76.0575887890307 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0575887890307 IErMin= 8 ErrMin= 7.15D-08 ErrMax= 7.15D-08 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 6.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-04 0.284D-03 0.109D-02 0.161D-02-0.251D-01 0.108D+00 Coeff-Com: -0.436D+00 0.135D+01 Coeff: -0.595D-04 0.284D-03 0.109D-02 0.161D-02-0.251D-01 0.108D+00 Coeff: -0.436D+00 0.135D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.89D-07 DE=-1.22D-11 OVMax= 2.28D-07 Cycle 9 Pass 1 IDiag 1: E= -76.0575887890309 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0575887890309 IErMin= 9 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 2.61D-15 BMatP= 1.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.514D-04-0.194D-03-0.344D-03 0.468D-02-0.207D-01 Coeff-Com: 0.896D-01-0.390D+00 0.132D+01 Coeff: 0.107D-04-0.514D-04-0.194D-03-0.344D-03 0.468D-02-0.207D-01 Coeff: 0.896D-01-0.390D+00 0.132D+01 Gap= 0.650 Goal= None Shift= 0.000 RMSDP=1.45D-09 MaxDP=2.19D-08 DE=-1.85D-13 OVMax= 4.51D-08 SCF Done: E(RHF) = -76.0575887890 A.U. after 9 cycles Convg = 0.1453D-08 -V/T = 1.9998 S**2 = 0.0000 KE= 7.607361222816D+01 PE=-1.994733731716D+02 EE= 3.798663255919D+01 Leave Link 502 at Tue Jan 31 15:09:21 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.01D-04 Largest core mixing into a valence orbital is 1.41D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:09:21 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 0 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 145420 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 3500000 MDV= 29989439 MDiskM= 2153 NBas2p= 2271 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 84005 words. Estimated scratch disk usage= 2819698 words. IMap= 1 2 3 4 5 Actual scratch disk usage= 2819698 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7518316469D-02 E2= -0.3164339283D-01 alpha-beta T2 = 0.4402922685D-01 E2= -0.1971200320D+00 beta-beta T2 = 0.7518316469D-02 E2= -0.3164339283D-01 The integrals were generated 1 times. ANorm= 0.1029109256D+01 E2 = -0.2604068177D+00 EUMP2 = -0.76317995606699D+02 Leave Link 906 at Tue Jan 31 15:09:59 2006, MaxMem= 30000000 cpu: 37.4 (Enter /u1/pgm/g03/l1101.exe) Using compressed Sx but separate Hx and Fx, NAtomX= 3. Will process 4 centers per pass. Leave Link 1101 at Tue Jan 31 15:10:00 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l1102.exe) Use density number 0. Leave Link 1102 at Tue Jan 31 15:10:00 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:10:04 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 1. Store integrals in memory, NReq= 3441981. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. Saving first derivative matrices. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:10:06 2006, MaxMem= 30000000 cpu: 1.7 (Enter /u1/pgm/g03/l811.exe) MDV= 30000000. Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1 NAtoms= 3 NAtomA= 3 NAtomX= 3. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 140450 In DefCFB: NBatch= 1, ICI= 5, ICA= 53, LFMax= 18 Large arrays: LIAPS= 3996200, LIARS= 4220125 words. In StABat: MaxSiz= 35 MinSiz= 30 NAtomB= 2 DoIAMN: NPSUse= 1. Leave Link 811 at Tue Jan 31 15:10:16 2006, MaxMem= 30000000 cpu: 9.7 (Enter /u1/pgm/g03/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Closed-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 25381885. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7518316469D-02 E2= -0.3164339283D-01 alpha-beta T2 = 0.4402922685D-01 E2= -0.1971200320D+00 beta-beta T2 = 0.7518316469D-02 E2= -0.3164339283D-01 ANorm= 0.1455380266D+01 E2= -0.2604068177D+00 EUMP2= -0.76317995606699D+02 Leave Link 804 at Tue Jan 31 15:10:18 2006, MaxMem= 30000000 cpu: 1.5 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:10:20 2006, MaxMem= 30000000 cpu: 1.2 (Enter /u1/pgm/g03/l1102.exe) Use density number 2. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jan 31 15:10:20 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for generalized density number 2 NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:10:24 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1112.exe) MP22nd: MDV= 30000000 This link is doing NAtomX= 3 total of 12 degrees of freedom. Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 5 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 5743170. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. Leave Link 1112 at Tue Jan 31 15:10:29 2006, MaxMem= 30000000 cpu: 5.2 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Alpha occ. eigenvalues -- -20.55236 -1.35512 -0.71655 -0.58303 -0.50619 Alpha virt. eigenvalues -- 0.14366 0.20572 0.54902 0.61579 0.66492 Alpha virt. eigenvalues -- 0.78699 0.79838 0.80645 0.86691 0.95268 Alpha virt. eigenvalues -- 1.12180 1.20990 1.53901 1.59425 2.02884 Alpha virt. eigenvalues -- 2.04879 2.06975 2.17765 2.22827 2.59448 Alpha virt. eigenvalues -- 2.98109 3.34441 3.49414 3.60277 3.68676 Alpha virt. eigenvalues -- 3.81220 3.89365 3.89601 3.97783 4.02012 Alpha virt. eigenvalues -- 4.07987 4.21372 4.33421 4.39932 4.64587 Alpha virt. eigenvalues -- 4.69724 4.90286 5.22837 5.26264 5.53765 Alpha virt. eigenvalues -- 6.08947 6.64706 6.96156 6.96271 7.02381 Alpha virt. eigenvalues -- 7.06217 7.09594 7.19819 7.28310 7.46447 Alpha virt. eigenvalues -- 7.84336 8.37034 13.14407 Condensed to atoms (all electrons): 1 2 3 1 O 7.781598 0.338941 0.338941 2 H 0.338941 0.477265 -0.045945 3 H 0.338941 -0.045945 0.477265 Mulliken atomic charges: 1 1 O -0.459479 2 H 0.229740 3 H 0.229740 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.512620 2 H 0.256310 3 H 0.256310 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19.1345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9273 Tot= 1.9273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3583 YY= -4.3804 ZZ= -6.1443 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3973 YY= 1.5806 ZZ= -0.1833 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1371 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2729 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.7627 YYYY= -5.9091 ZZZZ= -6.5845 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2318 XXZZ= -2.1109 YYZZ= -1.7572 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.355539595179D+00 E-N=-1.996007399636D+02 KE= 7.640956925570D+01 Exact polarizability: 5.477 0.000 7.946 0.000 0.000 6.988 Approx polarizability: 4.280 0.000 6.596 0.000 0.000 5.765 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 31 15:10:30 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:10:31 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:10:31 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jan 31 15:10:42 2006, MaxMem= 30000000 cpu: 9.8 (Enter /u1/pgm/g03/l716.exe) Dipole = 5.33142481D-15 1.48053961D-14-7.58256258D-01 Polarizability= 5.47741332D+00-3.21153575D-15 7.94569714D+00 -7.53004497D-15-1.97589859D-13 6.98845099D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.022111863 2 1 0.000000000 0.016449636 -0.011055932 3 1 0.000000000 -0.016449636 -0.011055932 ------------------------------------------------------------------- Cartesian Forces: Max 0.022111863 RMS 0.011900433 Force constants in Cartesian coordinates: 1 2 3 4 5 1 -0.200613D-01 2 0.000000D+00 0.770387D+00 3 0.000000D+00 0.000000D+00 0.509079D+00 4 0.100307D-01 0.000000D+00 0.000000D+00 -0.109090D-01 5 0.000000D+00 -0.385194D+00 0.243942D+00 0.000000D+00 0.419560D+00 6 0.000000D+00 0.312151D+00 -0.254540D+00 0.000000D+00 -0.278047D+00 7 0.100307D-01 0.000000D+00 0.000000D+00 0.878293D-03 0.000000D+00 8 0.000000D+00 -0.385194D+00 -0.243942D+00 0.000000D+00 -0.343662D-01 9 0.000000D+00 -0.312151D+00 -0.254540D+00 0.000000D+00 0.341046D-01 6 7 8 9 6 0.244646D+00 7 0.000000D+00 -0.109090D-01 8 -0.341046D-01 0.000000D+00 0.419560D+00 9 0.989359D-02 0.000000D+00 0.278047D+00 0.244646D+00 Leave Link 716 at Tue Jan 31 15:10:42 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l106.exe) NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: Normal Mode= 1 IStep= 1. Mode 1 Symmetry 1 Leave Link 106 at Tue Jan 31 15:10:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0110022014 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:10:43 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) 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= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Leave Link 302 at Tue Jan 31 15:10:44 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:10:44 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/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 Tue Jan 31 15:10:45 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Keep R1 integrals in memory in canonical form, NReq= 3600394. IEnd= 17224 IEndB= 17224 NGot= 30000000 MDV= 27688068 LenX= 27688068 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0548637670771 DIIS: error= 2.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0548637670771 IErMin= 1 ErrMin= 2.61D-03 ErrMax= 2.61D-03 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 2.54D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.660 Goal= None Shift= 0.000 GapD= 0.660 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.45D-04 MaxDP=1.53D-03 OVMax= 4.38D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0550357951348 Delta-E= -0.000172028058 Rises=F Damp=F DIIS: error= 8.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0550357951348 IErMin= 2 ErrMin= 8.78D-04 ErrMax= 8.78D-04 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 2.54D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.78D-03 Coeff-Com: 0.931D-01 0.907D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.923D-01 0.908D+00 Gap= 0.644 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=9.83D-04 DE=-1.72D-04 OVMax= 1.46D-03 Cycle 3 Pass 1 IDiag 1: E= -76.0550512078387 Delta-E= -0.000015412704 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0550512078387 IErMin= 3 ErrMin= 3.46D-04 ErrMax= 3.46D-04 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 2.49D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: -0.524D-01 0.237D+00 0.816D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.522D-01 0.236D+00 0.816D+00 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.16D-04 DE=-1.54D-05 OVMax= 8.93D-04 Cycle 4 Pass 1 IDiag 1: E= -76.0550549434681 Delta-E= -0.000003735629 Rises=F Damp=F DIIS: error= 8.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0550549434681 IErMin= 4 ErrMin= 8.19D-05 ErrMax= 8.19D-05 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 4.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.781D-01-0.490D-01 0.113D+01 Coeff: 0.128D-02-0.781D-01-0.490D-01 0.113D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=1.20D-04 DE=-3.74D-06 OVMax= 3.60D-04 Cycle 5 Pass 1 IDiag 1: E= -76.0550553029136 Delta-E= -0.000000359446 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0550553029136 IErMin= 5 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-02-0.892D-02-0.568D-01-0.207D+00 0.127D+01 Coeff: 0.387D-02-0.892D-02-0.568D-01-0.207D+00 0.127D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=4.08D-05 DE=-3.59D-07 OVMax= 1.60D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0550553401428 Delta-E= -0.000000037229 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0550553401428 IErMin= 6 ErrMin= 3.61D-06 ErrMax= 3.61D-06 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.609D-02 0.225D-01 0.310D-01-0.453D+00 0.140D+01 Coeff: -0.139D-02 0.609D-02 0.225D-01 0.310D-01-0.453D+00 0.140D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=1.09D-05 DE=-3.72D-08 OVMax= 2.50D-05 Cycle 7 Pass 1 IDiag 1: E= -76.0550553412743 Delta-E= -0.000000001132 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0550553412743 IErMin= 7 ErrMin= 6.49D-07 ErrMax= 6.49D-07 EMaxC= 1.00D-01 BMatC= 7.57D-12 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.127D-02-0.451D-02-0.627D-02 0.994D-01-0.389D+00 Coeff-Com: 0.130D+01 Coeff: 0.273D-03-0.127D-02-0.451D-02-0.627D-02 0.994D-01-0.389D+00 Coeff: 0.130D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=9.57D-07 DE=-1.13D-09 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 1: E= -76.0550553412904 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 9.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0550553412904 IErMin= 8 ErrMin= 9.22D-08 ErrMax= 9.22D-08 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 7.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-04 0.364D-03 0.122D-02 0.186D-02-0.283D-01 0.119D+00 Coeff-Com: -0.481D+00 0.139D+01 Coeff: -0.738D-04 0.364D-03 0.122D-02 0.186D-02-0.283D-01 0.119D+00 Coeff: -0.481D+00 0.139D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=2.06D-07 DE=-1.61D-11 OVMax= 3.26D-07 Cycle 9 Pass 1 IDiag 1: E= -76.0550553412907 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0550553412907 IErMin= 9 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 4.19D-15 BMatP= 1.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.597D-04-0.188D-03-0.350D-03 0.465D-02-0.203D-01 Coeff-Com: 0.900D-01-0.376D+00 0.130D+01 Coeff: 0.118D-04-0.597D-04-0.188D-03-0.350D-03 0.465D-02-0.203D-01 Coeff: 0.900D-01-0.376D+00 0.130D+01 Gap= 0.643 Goal= None Shift= 0.000 RMSDP=1.72D-09 MaxDP=2.33D-08 DE=-3.27D-13 OVMax= 5.96D-08 SCF Done: E(RHF) = -76.0550553413 A.U. after 9 cycles Convg = 0.1720D-08 -V/T = 2.0016 S**2 = 0.0000 KE= 7.593193767820D+01 PE=-1.987207174561D+02 EE= 3.772272223522D+01 Leave Link 502 at Tue Jan 31 15:10:46 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.03D-04 Largest core mixing into a valence orbital is 1.52D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:10:47 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 0 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 145420 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 3500000 MDV= 29989439 MDiskM= 2153 NBas2p= 2271 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 84005 words. Estimated scratch disk usage= 2819698 words. IMap= 1 2 3 4 5 Actual scratch disk usage= 2819698 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7776727048D-02 E2= -0.3191778367D-01 alpha-beta T2 = 0.4586119631D-01 E2= -0.1991709466D+00 beta-beta T2 = 0.7776727048D-02 E2= -0.3191778367D-01 The integrals were generated 1 times. ANorm= 0.1030249800D+01 E2 = -0.2630065139D+00 EUMP2 = -0.76318061855226D+02 Leave Link 906 at Tue Jan 31 15:11:25 2006, MaxMem= 30000000 cpu: 37.4 (Enter /u1/pgm/g03/l1101.exe) Using compressed Sx but separate Hx and Fx, NAtomX= 3. Will process 4 centers per pass. Leave Link 1101 at Tue Jan 31 15:11:25 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l1102.exe) Use density number 0. Leave Link 1102 at Tue Jan 31 15:11:26 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:11:29 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 1. Store integrals in memory, NReq= 3441981. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 7.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. Saving first derivative matrices. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:11:31 2006, MaxMem= 30000000 cpu: 1.8 (Enter /u1/pgm/g03/l811.exe) MDV= 30000000. Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1 NAtoms= 3 NAtomA= 3 NAtomX= 3. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 140450 In DefCFB: NBatch= 1, ICI= 5, ICA= 53, LFMax= 18 Large arrays: LIAPS= 3996200, LIARS= 4220125 words. In StABat: MaxSiz= 35 MinSiz= 30 NAtomB= 2 DoIAMN: NPSUse= 1. Leave Link 811 at Tue Jan 31 15:11:42 2006, MaxMem= 30000000 cpu: 9.7 (Enter /u1/pgm/g03/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Closed-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 25381885. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7776727048D-02 E2= -0.3191778367D-01 alpha-beta T2 = 0.4586119631D-01 E2= -0.1991709466D+00 beta-beta T2 = 0.7776727048D-02 E2= -0.3191778367D-01 ANorm= 0.1456993240D+01 E2= -0.2630065139D+00 EUMP2= -0.76318061855226D+02 Leave Link 804 at Tue Jan 31 15:11:43 2006, MaxMem= 30000000 cpu: 1.5 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:11:45 2006, MaxMem= 30000000 cpu: 1.2 (Enter /u1/pgm/g03/l1102.exe) Use density number 2. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jan 31 15:11:46 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for generalized density number 2 NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:11:49 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1112.exe) MP22nd: MDV= 30000000 This link is doing NAtomX= 3 total of 12 degrees of freedom. Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 5 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 5743170. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. Leave Link 1112 at Tue Jan 31 15:11:55 2006, MaxMem= 30000000 cpu: 5.2 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Alpha occ. eigenvalues -- -20.55874 -1.33645 -0.69716 -0.57604 -0.50328 Alpha virt. eigenvalues -- 0.13996 0.20238 0.53425 0.59420 0.67138 Alpha virt. eigenvalues -- 0.78682 0.79207 0.80574 0.85920 0.94889 Alpha virt. eigenvalues -- 1.14794 1.18858 1.50683 1.53806 2.03336 Alpha virt. eigenvalues -- 2.05586 2.08051 2.16713 2.24005 2.57458 Alpha virt. eigenvalues -- 2.94945 3.34651 3.47621 3.57631 3.63521 Alpha virt. eigenvalues -- 3.78291 3.85618 3.88189 3.95173 4.01418 Alpha virt. eigenvalues -- 4.06403 4.16857 4.27753 4.34720 4.54949 Alpha virt. eigenvalues -- 4.66615 4.82611 5.09403 5.23998 5.51443 Alpha virt. eigenvalues -- 6.01811 6.50949 6.84761 6.90242 6.96691 Alpha virt. eigenvalues -- 6.97740 7.00612 7.17184 7.20314 7.43541 Alpha virt. eigenvalues -- 7.74970 8.20950 12.55001 Condensed to atoms (all electrons): 1 2 3 1 O 7.825741 0.326813 0.326813 2 H 0.326813 0.472873 -0.039368 3 H 0.326813 -0.039368 0.472873 Mulliken atomic charges: 1 1 O -0.479366 2 H 0.239683 3 H 0.239683 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.496666 2 H 0.248333 3 H 0.248333 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19.6094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9457 Tot= 1.9457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4426 YY= -4.3091 ZZ= -6.1573 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4730 YY= 1.6606 ZZ= -0.1876 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0584 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2325 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3376 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.8759 YYYY= -6.1835 ZZZZ= -6.8359 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.3379 XXZZ= -2.1790 YYZZ= -1.7937 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.011002201444D+00 E-N=-1.988615817415D+02 KE= 7.627872403143D+01 Exact polarizability: 5.515 0.000 8.602 0.000 0.000 7.369 Approx polarizability: 4.311 0.000 7.108 0.000 0.000 6.108 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 31 15:11:55 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:11:56 2006, MaxMem= 30000000 cpu: 0.4 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:11:57 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jan 31 15:12:07 2006, MaxMem= 30000000 cpu: 9.8 (Enter /u1/pgm/g03/l716.exe) Dipole = 6.05857654D-15 4.57620562D-15-7.65500998D-01 Polarizability= 5.51537415D+00-3.42608788D-14 8.60151668D+00 -1.98509615D-15 1.43671366D-14 7.36917270D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.019589888 2 1 0.000000000 -0.014243887 0.009794944 3 1 0.000000000 0.014243887 0.009794944 ------------------------------------------------------------------- Cartesian Forces: Max 0.019589888 RMS 0.010442553 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.171315D-01 2 0.000000D+00 0.616946D+00 3 0.000000D+00 0.000000D+00 0.427280D+00 4 -0.856574D-02 0.000000D+00 0.000000D+00 0.919612D-02 5 0.000000D+00 -0.308473D+00 0.174299D+00 0.000000D+00 0.338360D+00 6 0.000000D+00 0.236589D+00 -0.213640D+00 0.000000D+00 -0.205444D+00 7 -0.856574D-02 0.000000D+00 0.000000D+00 -0.630377D-03 0.000000D+00 8 0.000000D+00 -0.308473D+00 -0.174299D+00 0.000000D+00 -0.298869D-01 9 0.000000D+00 -0.236589D+00 -0.213640D+00 0.000000D+00 0.311450D-01 6 7 8 9 6 0.205053D+00 7 0.000000D+00 0.919612D-02 8 -0.311450D-01 0.000000D+00 0.338360D+00 9 0.858741D-02 0.000000D+00 0.205444D+00 0.205053D+00 Leave Link 716 at Tue Jan 31 15:12:07 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l106.exe) NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: Normal Mode= 1 IStep= 2. Mode 1 Symmetry 1 Leave Link 106 at Tue Jan 31 15:12:08 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1857773578 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:12:08 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) 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= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Leave Link 302 at Tue Jan 31 15:12:09 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:12:10 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/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 Tue Jan 31 15:12:10 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Keep R1 integrals in memory in canonical form, NReq= 3600394. IEnd= 17224 IEndB= 17224 NGot= 30000000 MDV= 27688068 LenX= 27688068 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0570778181866 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0570778181866 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 6.99D-05 BMatP= 6.99D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.649 Goal= None Shift= 0.000 GapD= 0.649 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.08D-04 MaxDP=1.61D-03 OVMax= 2.54D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0571348129308 Delta-E= -0.000056994744 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0571348129308 IErMin= 2 ErrMin= 2.26D-04 ErrMax= 2.26D-04 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 6.99D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.160D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.159D+00 0.116D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=6.73D-04 DE=-5.70D-05 OVMax= 9.11D-04 Cycle 3 Pass 1 IDiag 1: E= -76.0571385251959 Delta-E= -0.000003712265 Rises=F Damp=F DIIS: error= 9.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0571385251959 IErMin= 3 ErrMin= 9.66D-05 ErrMax= 9.66D-05 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-01 0.170D+00 0.870D+00 Coeff: -0.396D-01 0.170D+00 0.870D+00 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.89D-04 DE=-3.71D-06 OVMax= 2.31D-04 Cycle 4 Pass 1 IDiag 1: E= -76.0571387619693 Delta-E= -0.000000236773 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0571387619693 IErMin= 4 ErrMin= 3.68D-05 ErrMax= 3.68D-05 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01-0.155D+00 0.161D+00 0.976D+00 Coeff: 0.179D-01-0.155D+00 0.161D+00 0.976D+00 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=7.65D-05 DE=-2.37D-07 OVMax= 1.13D-04 Cycle 5 Pass 1 IDiag 1: E= -76.0571388076183 Delta-E= -0.000000045649 Rises=F Damp=F DIIS: error= 5.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0571388076183 IErMin= 5 ErrMin= 5.39D-06 ErrMax= 5.39D-06 EMaxC= 1.00D-01 BMatC= 7.69D-10 BMatP= 3.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.526D-01-0.798D-01-0.389D+00 0.142D+01 Coeff: -0.572D-02 0.526D-01-0.798D-01-0.389D+00 0.142D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.70D-05 DE=-4.56D-08 OVMax= 3.73D-05 Cycle 6 Pass 1 IDiag 1: E= -76.0571388099144 Delta-E= -0.000000002296 Rises=F Damp=F DIIS: error= 8.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0571388099144 IErMin= 6 ErrMin= 8.65D-07 ErrMax= 8.65D-07 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 7.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04-0.401D-03 0.546D-02 0.803D-02-0.181D+00 0.117D+01 Coeff: 0.238D-04-0.401D-03 0.546D-02 0.803D-02-0.181D+00 0.117D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.72D-06 DE=-2.30D-09 OVMax= 5.55D-06 Cycle 7 Pass 1 IDiag 1: E= -76.0571388099802 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0571388099802 IErMin= 7 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.217D-02 0.257D-02 0.155D-01-0.444D-01-0.154D+00 Coeff-Com: 0.118D+01 Coeff: 0.229D-03-0.217D-02 0.257D-02 0.155D-01-0.444D-01-0.154D+00 Coeff: 0.118D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=5.32D-07 DE=-6.59D-11 OVMax= 1.21D-06 Cycle 8 Pass 1 IDiag 1: E= -76.0571388099833 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0571388099833 IErMin= 8 ErrMin= 5.83D-08 ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 6.17D-14 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-04 0.630D-03-0.102D-02-0.462D-02 0.221D-01-0.366D-03 Coeff-Com: -0.377D+00 0.136D+01 Coeff: -0.639D-04 0.630D-03-0.102D-02-0.462D-02 0.221D-01-0.366D-03 Coeff: -0.377D+00 0.136D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=1.02D-07 DE=-3.10D-12 OVMax= 1.93D-07 SCF Done: E(RHF) = -76.0571388100 A.U. after 8 cycles Convg = 0.6953D-08 -V/T = 2.0007 S**2 = 0.0000 KE= 7.600117535467D+01 PE=-1.991075077232D+02 EE= 3.786341620073D+01 Leave Link 502 at Tue Jan 31 15:12:12 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 1.47D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:12:12 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 0 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 145420 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 3500000 MDV= 29989439 MDiskM= 2153 NBas2p= 2271 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 84005 words. Estimated scratch disk usage= 2819698 words. IMap= 1 2 3 4 5 Actual scratch disk usage= 2819698 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7622709051D-02 E2= -0.3174349993D-01 alpha-beta T2 = 0.4479247343D-01 E2= -0.1979267101D+00 beta-beta T2 = 0.7622709051D-02 E2= -0.3174349993D-01 The integrals were generated 1 times. ANorm= 0.1029581416D+01 E2 = -0.2614137100D+00 EUMP2 = -0.76318552519962D+02 Leave Link 906 at Tue Jan 31 15:12:50 2006, MaxMem= 30000000 cpu: 37.4 (Enter /u1/pgm/g03/l1101.exe) Using compressed Sx but separate Hx and Fx, NAtomX= 3. Will process 4 centers per pass. Leave Link 1101 at Tue Jan 31 15:12:51 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l1102.exe) Use density number 0. Leave Link 1102 at Tue Jan 31 15:12:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:12:55 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 1. Store integrals in memory, NReq= 3441981. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 7.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. Saving first derivative matrices. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:12:57 2006, MaxMem= 30000000 cpu: 1.7 (Enter /u1/pgm/g03/l811.exe) MDV= 30000000. Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1 NAtoms= 3 NAtomA= 3 NAtomX= 3. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 140450 In DefCFB: NBatch= 1, ICI= 5, ICA= 53, LFMax= 18 Large arrays: LIAPS= 3996200, LIARS= 4220125 words. In StABat: MaxSiz= 35 MinSiz= 30 NAtomB= 2 DoIAMN: NPSUse= 1. Leave Link 811 at Tue Jan 31 15:13:07 2006, MaxMem= 30000000 cpu: 9.7 (Enter /u1/pgm/g03/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Closed-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 25381885. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7622709051D-02 E2= -0.3174349993D-01 alpha-beta T2 = 0.4479247343D-01 E2= -0.1979267101D+00 beta-beta T2 = 0.7622709051D-02 E2= -0.3174349993D-01 ANorm= 0.1456048002D+01 E2= -0.2614137100D+00 EUMP2= -0.76318552519962D+02 Leave Link 804 at Tue Jan 31 15:13:09 2006, MaxMem= 30000000 cpu: 1.5 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:13:11 2006, MaxMem= 30000000 cpu: 1.2 (Enter /u1/pgm/g03/l1102.exe) Use density number 2. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jan 31 15:13:11 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for generalized density number 2 NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:13:14 2006, MaxMem= 30000000 cpu: 2.9 (Enter /u1/pgm/g03/l1112.exe) MP22nd: MDV= 30000000 This link is doing NAtomX= 3 total of 12 degrees of freedom. Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 5 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 5743170. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. Leave Link 1112 at Tue Jan 31 15:13:20 2006, MaxMem= 30000000 cpu: 5.2 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Alpha occ. eigenvalues -- -20.55430 -1.34449 -0.71152 -0.57540 -0.50405 Alpha virt. eigenvalues -- 0.14239 0.20376 0.54586 0.59784 0.66918 Alpha virt. eigenvalues -- 0.78760 0.80454 0.80632 0.85865 0.95984 Alpha virt. eigenvalues -- 1.13092 1.19353 1.52920 1.56292 2.03145 Alpha virt. eigenvalues -- 2.05428 2.06822 2.16817 2.23567 2.59683 Alpha virt. eigenvalues -- 2.95987 3.36627 3.49614 3.57257 3.64818 Alpha virt. eigenvalues -- 3.80178 3.87920 3.88245 3.95765 4.02185 Alpha virt. eigenvalues -- 4.07942 4.19064 4.31875 4.39946 4.56431 Alpha virt. eigenvalues -- 4.68606 4.86477 5.14859 5.25373 5.53178 Alpha virt. eigenvalues -- 6.04526 6.55236 6.92671 6.94469 7.00088 Alpha virt. eigenvalues -- 7.01753 7.08623 7.15642 7.23211 7.46335 Alpha virt. eigenvalues -- 7.78785 8.27866 12.87305 Condensed to atoms (all electrons): 1 2 3 1 O 7.806536 0.334443 0.334443 2 H 0.334443 0.469791 -0.041944 3 H 0.334443 -0.041944 0.469791 Mulliken atomic charges: 1 1 O -0.475422 2 H 0.237711 3 H 0.237711 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.513842 2 H 0.256921 3 H 0.256921 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19.3605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9055 Tot= 1.9055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4007 YY= -4.2536 ZZ= -6.2160 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4439 YY= 1.7031 ZZ= -0.2592 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0883 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2603 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3054 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.8218 YYYY= -5.9685 ZZZZ= -6.6821 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2903 XXZZ= -2.1350 YYZZ= -1.7902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.185777357828D+00 E-N=-1.992403380518D+02 KE= 7.634165825453D+01 Exact polarizability: 5.492 0.000 8.308 0.000 0.000 7.081 Approx polarizability: 4.292 0.000 6.887 0.000 0.000 5.826 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 31 15:13:21 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:13:22 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:13:22 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jan 31 15:13:32 2006, MaxMem= 30000000 cpu: 9.8 (Enter /u1/pgm/g03/l716.exe) Dipole = 6.37635893D-15-3.83096846D-14-7.49691365D-01 Polarizability= 5.49168332D+00-2.38969966D-14 8.30788370D+00 -7.53391698D-15-6.57882705D-14 7.08098597D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.005031948 2 1 0.000000000 -0.001905977 -0.002515974 3 1 0.000000000 0.001905977 -0.002515974 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031948 RMS 0.002242178 Force constants in Cartesian coordinates: 1 2 3 4 5 1 -0.459869D-02 2 0.000000D+00 0.713177D+00 3 0.000000D+00 0.000000D+00 0.454678D+00 4 0.229935D-02 0.000000D+00 0.000000D+00 -0.488795D-03 5 0.000000D+00 -0.356589D+00 0.207309D+00 0.000000D+00 0.385388D+00 6 0.000000D+00 0.272330D+00 -0.227339D+00 0.000000D+00 -0.239819D+00 7 0.229935D-02 0.000000D+00 0.000000D+00 -0.181055D-02 0.000000D+00 8 0.000000D+00 -0.356589D+00 -0.207309D+00 0.000000D+00 -0.287995D-01 9 0.000000D+00 -0.272330D+00 -0.227339D+00 0.000000D+00 0.325106D-01 6 7 8 9 6 0.217655D+00 7 0.000000D+00 -0.488795D-03 8 -0.325106D-01 0.000000D+00 0.385388D+00 9 0.968436D-02 0.000000D+00 0.239819D+00 0.217655D+00 Leave Link 716 at Tue Jan 31 15:13:33 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l106.exe) NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: Normal Mode= 2 IStep= 1. Mode 2 Symmetry 1 Leave Link 106 at Tue Jan 31 15:13:33 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1712605611 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:13:34 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) 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= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Leave Link 302 at Tue Jan 31 15:13:35 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:13:35 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/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 Tue Jan 31 15:13:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Keep R1 integrals in memory in canonical form, NReq= 3600394. IEnd= 17224 IEndB= 17224 NGot= 30000000 MDV= 27688068 LenX= 27688068 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0564394342388 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0564394342388 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 7.18D-05 BMatP= 7.18D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.647 Goal= None Shift= 0.000 GapD= 0.647 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.05D-04 MaxDP=1.53D-03 OVMax= 2.49D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0564977863226 Delta-E= -0.000058352084 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0564977863226 IErMin= 2 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 7.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: -0.148D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.148D+00 0.115D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=6.54D-04 DE=-5.84D-05 OVMax= 8.79D-04 Cycle 3 Pass 1 IDiag 1: E= -76.0565015578922 Delta-E= -0.000003771570 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0565015578922 IErMin= 3 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 2.90D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.543D-01 0.260D+00 0.794D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.543D-01 0.260D+00 0.795D+00 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=9.96D-06 MaxDP=1.88D-04 DE=-3.77D-06 OVMax= 2.39D-04 Cycle 4 Pass 1 IDiag 1: E= -76.0565018760939 Delta-E= -0.000000318202 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0565018760939 IErMin= 4 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-01-0.152D+00 0.616D-01 0.107D+01 Coeff: 0.178D-01-0.152D+00 0.616D-01 0.107D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=8.28D-05 DE=-3.18D-07 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: E= -76.0565019266206 Delta-E= -0.000000050527 Rises=F Damp=F DIIS: error= 5.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0565019266206 IErMin= 5 ErrMin= 5.49D-06 ErrMax= 5.49D-06 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-02 0.495D-01-0.381D-01-0.416D+00 0.141D+01 Coeff: -0.546D-02 0.495D-01-0.381D-01-0.416D+00 0.141D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=9.66D-07 MaxDP=1.58D-05 DE=-5.05D-08 OVMax= 3.70D-05 Cycle 6 Pass 1 IDiag 1: E= -76.0565019289270 Delta-E= -0.000000002306 Rises=F Damp=F DIIS: error= 8.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0565019289270 IErMin= 6 ErrMin= 8.90D-07 ErrMax= 8.90D-07 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 7.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.137D-02 0.323D-02-0.371D-02-0.159D+00 0.116D+01 Coeff: -0.176D-03 0.137D-02 0.323D-02-0.371D-02-0.159D+00 0.116D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.68D-06 DE=-2.31D-09 OVMax= 5.88D-06 Cycle 7 Pass 1 IDiag 1: E= -76.0565019290008 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0565019290008 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.219D-02 0.108D-02 0.176D-01-0.450D-01-0.154D+00 Coeff-Com: 0.118D+01 Coeff: 0.237D-03-0.219D-02 0.108D-02 0.176D-01-0.450D-01-0.154D+00 Coeff: 0.118D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=5.44D-07 DE=-7.38D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -76.0565019290038 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0565019290038 IErMin= 8 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 5.88D-14 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-04 0.610D-03-0.513D-03-0.506D-02 0.211D-01 0.920D-02 Coeff-Com: -0.392D+00 0.137D+01 Coeff: -0.630D-04 0.610D-03-0.513D-03-0.506D-02 0.211D-01 0.920D-02 Coeff: -0.392D+00 0.137D+01 Gap= 0.647 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=9.45D-08 DE=-3.03D-12 OVMax= 1.89D-07 SCF Done: E(RHF) = -76.0565019290 A.U. after 8 cycles Convg = 0.6648D-08 -V/T = 2.0008 S**2 = 0.0000 KE= 7.599835095880D+01 PE=-1.990659780761D+02 EE= 3.783986462719D+01 Leave Link 502 at Tue Jan 31 15:13:37 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 1.47D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:13:37 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 0 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 145420 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 3500000 MDV= 29989439 MDiskM= 2153 NBas2p= 2271 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 84005 words. Estimated scratch disk usage= 2819698 words. IMap= 1 2 3 4 5 Actual scratch disk usage= 2819698 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675461609D-02 E2= -0.3182566240D-01 alpha-beta T2 = 0.4509410571D-01 E2= -0.1983785858D+00 beta-beta T2 = 0.7675461609D-02 E2= -0.3182566240D-01 The integrals were generated 1 times. ANorm= 0.1029779117D+01 E2 = -0.2620299106D+00 EUMP2 = -0.76318531839566D+02 Leave Link 906 at Tue Jan 31 15:14:15 2006, MaxMem= 30000000 cpu: 37.4 (Enter /u1/pgm/g03/l1101.exe) Using compressed Sx but separate Hx and Fx, NAtomX= 3. Will process 4 centers per pass. Leave Link 1101 at Tue Jan 31 15:14:16 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l1102.exe) Use density number 0. Leave Link 1102 at Tue Jan 31 15:14:16 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:14:20 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 1. Store integrals in memory, NReq= 3441981. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 7.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. Saving first derivative matrices. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:14:22 2006, MaxMem= 30000000 cpu: 1.7 (Enter /u1/pgm/g03/l811.exe) MDV= 30000000. Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1 NAtoms= 3 NAtomA= 3 NAtomX= 3. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 140450 In DefCFB: NBatch= 1, ICI= 5, ICA= 53, LFMax= 18 Large arrays: LIAPS= 3996200, LIARS= 4220125 words. In StABat: MaxSiz= 35 MinSiz= 30 NAtomB= 2 DoIAMN: NPSUse= 1. Leave Link 811 at Tue Jan 31 15:14:32 2006, MaxMem= 30000000 cpu: 9.7 (Enter /u1/pgm/g03/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Closed-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 25381885. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7675461609D-02 E2= -0.3182566240D-01 alpha-beta T2 = 0.4509410571D-01 E2= -0.1983785858D+00 beta-beta T2 = 0.7675461609D-02 E2= -0.3182566240D-01 ANorm= 0.1456327593D+01 E2= -0.2620299106D+00 EUMP2= -0.76318531839566D+02 Leave Link 804 at Tue Jan 31 15:14:34 2006, MaxMem= 30000000 cpu: 1.5 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:14:36 2006, MaxMem= 30000000 cpu: 1.2 (Enter /u1/pgm/g03/l1102.exe) Use density number 2. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jan 31 15:14:36 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for generalized density number 2 NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:14:40 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1112.exe) MP22nd: MDV= 30000000 This link is doing NAtomX= 3 total of 12 degrees of freedom. Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 5 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 5743170. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. Leave Link 1112 at Tue Jan 31 15:14:45 2006, MaxMem= 30000000 cpu: 5.2 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Alpha occ. eigenvalues -- -20.55691 -1.34648 -0.70165 -0.58361 -0.50529 Alpha virt. eigenvalues -- 0.14126 0.20443 0.53755 0.61185 0.66677 Alpha virt. eigenvalues -- 0.78496 0.78676 0.80712 0.86749 0.94128 Alpha virt. eigenvalues -- 1.13798 1.20468 1.51642 1.56848 2.05013 Alpha virt. eigenvalues -- 2.05510 2.05767 2.17357 2.23036 2.57716 Alpha virt. eigenvalues -- 2.97010 3.32420 3.47234 3.60712 3.67097 Alpha virt. eigenvalues -- 3.79287 3.87736 3.89422 3.96996 4.01183 Alpha virt. eigenvalues -- 4.06557 4.19213 4.29509 4.34754 4.62580 Alpha virt. eigenvalues -- 4.67762 4.86729 5.16677 5.24891 5.51621 Alpha virt. eigenvalues -- 6.05669 6.59659 6.90156 6.93104 6.98248 Alpha virt. eigenvalues -- 7.01134 7.01707 7.20215 7.23732 7.43762 Alpha virt. eigenvalues -- 7.79943 8.29736 12.80713 Condensed to atoms (all electrons): 1 2 3 1 O 7.803189 0.330928 0.330928 2 H 0.330928 0.479564 -0.043015 3 H 0.330928 -0.043015 0.479564 Mulliken atomic charges: 1 1 O -0.465046 2 H 0.232523 3 H 0.232523 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.495941 2 H 0.247970 3 H 0.247970 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19.3851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9673 Tot= 1.9673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4016 YY= -4.4364 ZZ= -6.0862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4269 YY= 1.5383 ZZ= -0.1114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1088 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2452 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2791 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.8176 YYYY= -6.1198 ZZZZ= -6.7369 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2786 XXZZ= -2.1551 YYZZ= -1.7632 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.171260561094D+00 E-N=-1.992014747458D+02 KE= 7.634074776076D+01 Exact polarizability: 5.502 0.000 8.230 0.000 0.000 7.276 Approx polarizability: 4.300 0.000 6.809 0.000 0.000 6.046 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 31 15:14:46 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:14:47 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:14:47 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jan 31 15:14:58 2006, MaxMem= 30000000 cpu: 9.8 (Enter /u1/pgm/g03/l716.exe) Dipole = 5.67003990D-15 1.43892243D-14-7.73979028D-01 Polarizability= 5.50153034D+00-1.45089446D-14 8.23016821D+00 -7.19902528D-16 1.59473688D-13 7.27575261D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.005562798 2 1 0.000000000 0.002151213 0.002781399 3 1 0.000000000 -0.002151213 0.002781399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005562798 RMS 0.002487134 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.483089D-02 2 0.000000D+00 0.664863D+00 3 0.000000D+00 0.000000D+00 0.475919D+00 4 -0.241544D-02 0.000000D+00 0.000000D+00 0.441122D-03 5 0.000000D+00 -0.332432D+00 0.205924D+00 0.000000D+00 0.367817D+00 6 0.000000D+00 0.270842D+00 -0.237959D+00 0.000000D+00 -0.238383D+00 7 -0.241544D-02 0.000000D+00 0.000000D+00 0.197432D-02 0.000000D+00 8 0.000000D+00 -0.332432D+00 -0.205924D+00 0.000000D+00 -0.353850D-01 9 0.000000D+00 -0.270842D+00 -0.237959D+00 0.000000D+00 0.324593D-01 6 7 8 9 6 0.229352D+00 7 0.000000D+00 0.441122D-03 8 -0.324593D-01 0.000000D+00 0.367817D+00 9 0.860713D-02 0.000000D+00 0.238383D+00 0.229352D+00 Leave Link 716 at Tue Jan 31 15:14:58 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l106.exe) NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: Normal Mode= 2 IStep= 2. Mode 2 Symmetry 1 Leave Link 106 at Tue Jan 31 15:14:59 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1832088815 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:14:59 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) 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= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Leave Link 302 at Tue Jan 31 15:15:00 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:15:00 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/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 Tue Jan 31 15:15:01 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Keep R1 integrals in memory in canonical form, NReq= 3600394. IEnd= 17224 IEndB= 17224 NGot= 30000000 MDV= 27688068 LenX= 27688068 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0560898913445 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0560898913445 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.661 Goal= None Shift= 0.000 GapD= 0.661 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.55D-04 MaxDP=2.08D-03 OVMax= 4.96D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0562822097179 Delta-E= -0.000192318373 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0562822097179 IErMin= 2 ErrMin= 5.42D-04 ErrMax= 5.42D-04 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 Coeff-Com: -0.677D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.674D-01 0.107D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=5.19D-04 DE=-1.92D-04 OVMax= 1.63D-03 Cycle 3 Pass 1 IDiag 1: E= -76.0562949608805 Delta-E= -0.000012751163 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0562949608805 IErMin= 3 ErrMin= 2.14D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 7.39D-07 BMatP= 9.37D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.265D-01-0.515D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.265D-01-0.514D-01 0.108D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.34D-04 DE=-1.28D-05 OVMax= 6.38D-04 Cycle 4 Pass 1 IDiag 1: E= -76.0562965172246 Delta-E= -0.000001556344 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0562965172246 IErMin= 4 ErrMin= 5.20D-05 ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 7.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-02-0.520D-01-0.265D+00 0.131D+01 Coeff: 0.859D-02-0.520D-01-0.265D+00 0.131D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=6.86D-05 DE=-1.56D-06 OVMax= 2.58D-04 Cycle 5 Pass 1 IDiag 1: E= -76.0562967033547 Delta-E= -0.000000186130 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0562967033547 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-02-0.986D-02-0.122D+00 0.331D+00 0.798D+00 Coeff: 0.337D-02-0.986D-02-0.122D+00 0.331D+00 0.798D+00 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=1.05D-05 DE=-1.86D-07 OVMax= 3.63D-05 Cycle 6 Pass 1 IDiag 1: E= -76.0562967101517 Delta-E= -0.000000006797 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0562967101517 IErMin= 6 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 6.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.787D-02 0.301D-01-0.163D+00 0.165D-01 0.111D+01 Coeff: -0.116D-02 0.787D-02 0.301D-01-0.163D+00 0.165D-01 0.111D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=4.32D-06 DE=-6.80D-09 OVMax= 1.58D-05 Cycle 7 Pass 1 IDiag 1: E= -76.0562967108470 Delta-E= -0.000000000695 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0562967108470 IErMin= 7 ErrMin= 6.28D-07 ErrMax= 6.28D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 4.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.143D-02-0.845D-02 0.431D-01-0.225D-01-0.337D+00 Coeff-Com: 0.133D+01 Coeff: 0.229D-03-0.143D-02-0.845D-02 0.431D-01-0.225D-01-0.337D+00 Coeff: 0.133D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=8.37D-08 MaxDP=8.53D-07 DE=-6.95D-10 OVMax= 2.76D-06 Cycle 8 Pass 1 IDiag 1: E= -76.0562967108691 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0562967108691 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-04 0.217D-03 0.138D-02-0.717D-02 0.556D-02 0.610D-01 Coeff-Com: -0.351D+00 0.129D+01 Coeff: -0.327D-04 0.217D-03 0.138D-02-0.717D-02 0.556D-02 0.610D-01 Coeff: -0.351D+00 0.129D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.98D-07 DE=-2.21D-11 OVMax= 3.80D-07 Cycle 9 Pass 1 IDiag 1: E= -76.0562967108695 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.17D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0562967108695 IErMin= 9 ErrMin= 9.17D-09 ErrMax= 9.17D-09 EMaxC= 1.00D-01 BMatC= 3.45D-15 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-05-0.301D-04-0.250D-03 0.118D-02-0.979D-03-0.100D-01 Coeff-Com: 0.666D-01-0.326D+00 0.127D+01 Coeff: 0.503D-05-0.301D-04-0.250D-03 0.118D-02-0.979D-03-0.100D-01 Coeff: 0.666D-01-0.326D+00 0.127D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.84D-09 MaxDP=2.37D-08 DE=-4.12D-13 OVMax= 4.44D-08 SCF Done: E(RHF) = -76.0562967109 A.U. after 9 cycles Convg = 0.1844D-08 -V/T = 2.0007 S**2 = 0.0000 KE= 7.600283471996D+01 PE=-1.990970100967D+02 EE= 3.785466978440D+01 Leave Link 502 at Tue Jan 31 15:15:02 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 1.46D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:15:03 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 0 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 145420 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 3500000 MDV= 29989439 MDiskM= 2153 NBas2p= 2271 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 84005 words. Estimated scratch disk usage= 2819698 words. IMap= 1 2 3 4 5 Actual scratch disk usage= 2819698 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7645740804D-02 E2= -0.3177788341D-01 alpha-beta T2 = 0.4493895727D-01 E2= -0.1981366180D+00 beta-beta T2 = 0.7645740804D-02 E2= -0.3177788341D-01 The integrals were generated 1 times. ANorm= 0.1029674919D+01 E2 = -0.2616923848D+00 EUMP2 = -0.76317989095668D+02 Leave Link 906 at Tue Jan 31 15:15:41 2006, MaxMem= 30000000 cpu: 37.5 (Enter /u1/pgm/g03/l1101.exe) Using compressed Sx but separate Hx and Fx, NAtomX= 3. Will process 4 centers per pass. Leave Link 1101 at Tue Jan 31 15:15:41 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l1102.exe) Use density number 0. Leave Link 1102 at Tue Jan 31 15:15:42 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:15:45 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 1. Store integrals in memory, NReq= 3441981. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 8.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. Saving first derivative matrices. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:15:48 2006, MaxMem= 30000000 cpu: 1.7 (Enter /u1/pgm/g03/l811.exe) MDV= 30000000. Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1 NAtoms= 3 NAtomA= 3 NAtomX= 3. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 140450 In DefCFB: NBatch= 1, ICI= 5, ICA= 53, LFMax= 18 Large arrays: LIAPS= 3996200, LIARS= 4220125 words. In StABat: MaxSiz= 35 MinSiz= 30 NAtomB= 2 DoIAMN: NPSUse= 1. Leave Link 811 at Tue Jan 31 15:15:58 2006, MaxMem= 30000000 cpu: 9.8 (Enter /u1/pgm/g03/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Closed-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 25381885. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7645740804D-02 E2= -0.3177788341D-01 alpha-beta T2 = 0.4493895727D-01 E2= -0.1981366180D+00 beta-beta T2 = 0.7645740804D-02 E2= -0.3177788341D-01 ANorm= 0.1456180235D+01 E2= -0.2616923848D+00 EUMP2= -0.76317989095668D+02 Leave Link 804 at Tue Jan 31 15:16:00 2006, MaxMem= 30000000 cpu: 1.5 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:16:02 2006, MaxMem= 30000000 cpu: 1.2 (Enter /u1/pgm/g03/l1102.exe) Use density number 2. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jan 31 15:16:02 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for generalized density number 2 NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:16:05 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1112.exe) MP22nd: MDV= 30000000 This link is doing NAtomX= 3 total of 12 degrees of freedom. Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 5 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 5743170. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. Leave Link 1112 at Tue Jan 31 15:16:11 2006, MaxMem= 30000000 cpu: 5.2 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Alpha occ. eigenvalues -- -20.55553 -1.34590 -0.70684 -0.57942 -0.50473 Alpha virt. eigenvalues -- 0.14173 0.20412 0.54018 0.60636 0.66803 Alpha virt. eigenvalues -- 0.78670 0.79520 0.80636 0.86340 0.95067 Alpha virt. eigenvalues -- 1.13364 1.19946 1.51147 1.57822 2.03789 Alpha virt. eigenvalues -- 2.05516 2.06601 2.17327 2.23407 2.58381 Alpha virt. eigenvalues -- 2.96598 3.34560 3.48467 3.58941 3.66022 Alpha virt. eigenvalues -- 3.79775 3.87024 3.89271 3.96385 4.01642 Alpha virt. eigenvalues -- 4.06959 4.19439 4.30631 4.37477 4.59558 Alpha virt. eigenvalues -- 4.68240 4.85600 5.17311 5.25020 5.52460 Alpha virt. eigenvalues -- 6.05397 6.57860 6.87044 6.96231 6.97486 Alpha virt. eigenvalues -- 7.01609 7.08356 7.17880 7.24680 7.44691 Alpha virt. eigenvalues -- 7.79905 8.28850 12.84833 Condensed to atoms (all electrons): 1 2 3 1 O 7.803993 0.329669 0.335820 2 H 0.329669 0.472922 -0.042363 3 H 0.335820 -0.042363 0.476832 Mulliken atomic charges: 1 1 O -0.469482 2 H 0.239772 3 H 0.229710 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.504683 2 H 0.252736 3 H 0.251947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19.3713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0285 Z= -1.9371 Tot= 1.9373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4004 YY= -4.3441 ZZ= -6.1507 XY= 0.0000 XZ= 0.0000 YZ= -0.0517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4353 YY= 1.6210 ZZ= -0.1856 XY= 0.0000 XZ= 0.0000 YZ= -0.0517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0218 ZZZ= -1.0986 XYY= 0.0000 XXY= -0.0262 XXZ= -0.2529 XZZ= 0.0000 YZZ= 0.0176 YYZ= -1.2945 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.8191 YYYY= -6.0444 ZZZZ= -6.7098 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0092 ZZZX= 0.0000 ZZZY= 0.0367 XXYY= -2.2845 XXZZ= -2.1449 YYZZ= -1.7749 XXYZ= 0.0237 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.183208881468D+00 E-N=-1.992311035645D+02 KE= 7.634413342396D+01 Exact polarizability: 5.497 0.000 8.270 0.000 -0.183 7.179 Approx polarizability: 4.296 0.000 6.851 0.000 -0.158 5.936 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 31 15:16:12 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:16:13 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:16:13 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jan 31 15:16:23 2006, MaxMem= 30000000 cpu: 9.8 (Enter /u1/pgm/g03/l716.exe) Dipole = 3.69927886D-15 1.12127310D-02-7.62108691D-01 Polarizability= 5.49746789D+00-2.04698553D-14 8.26966166D+00 -7.73755404D-15-1.83344516D-01 7.17907032D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.030414312 0.001422403 2 1 0.000000000 -0.014126955 0.011291375 3 1 0.000000000 -0.016287357 -0.012713779 ------------------------------------------------------------------- Cartesian Forces: Max 0.030414312 RMS 0.013666820 Force constants in Cartesian coordinates: 1 2 3 4 5 1 -0.164552D-02 2 0.000000D+00 0.693595D+00 3 0.000000D+00 0.773318D-01 0.468427D+00 4 -0.988376D-02 0.000000D+00 0.000000D+00 0.980885D-02 5 0.000000D+00 -0.308311D+00 0.170654D+00 0.000000D+00 0.340382D+00 6 0.000000D+00 0.235805D+00 -0.212641D+00 0.000000D+00 -0.203939D+00 7 0.115293D-01 0.000000D+00 0.000000D+00 0.749121D-04 0.000000D+00 8 0.000000D+00 -0.385284D+00 -0.247986D+00 0.000000D+00 -0.320709D-01 9 0.000000D+00 -0.313137D+00 -0.255786D+00 0.000000D+00 0.332848D-01 6 7 8 9 6 0.203434D+00 7 0.000000D+00 -0.116042D-01 8 -0.318665D-01 0.000000D+00 0.417355D+00 9 0.920722D-02 0.000000D+00 0.279852D+00 0.246579D+00 Leave Link 716 at Tue Jan 31 15:16:24 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l106.exe) NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: Normal Mode= 3 IStep= 1. Mode 3 Symmetry 4 Leave Link 106 at Tue Jan 31 15:16:25 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 58 basis functions, 87 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1832088815 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jan 31 15:16:25 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l302.exe) 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= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Leave Link 302 at Tue Jan 31 15:16:26 2006, MaxMem= 30000000 cpu: 0.2 (Enter /u1/pgm/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 31 15:16:26 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/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 Tue Jan 31 15:16:27 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 50 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. Keep R1 integrals in memory in canonical form, NReq= 3600394. IEnd= 17224 IEndB= 17224 NGot= 30000000 MDV= 27688068 LenX= 27688068 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -76.0560898913445 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0560898913445 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.661 Goal= None Shift= 0.000 GapD= 0.661 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.55D-04 MaxDP=2.08D-03 OVMax= 4.96D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0562822097179 Delta-E= -0.000192318373 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0562822097179 IErMin= 2 ErrMin= 5.42D-04 ErrMax= 5.42D-04 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 Coeff-Com: -0.677D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.674D-01 0.107D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=5.19D-04 DE=-1.92D-04 OVMax= 1.63D-03 Cycle 3 Pass 1 IDiag 1: E= -76.0562949608805 Delta-E= -0.000012751163 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0562949608805 IErMin= 3 ErrMin= 2.14D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 7.39D-07 BMatP= 9.37D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.265D-01-0.515D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.265D-01-0.514D-01 0.108D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.34D-04 DE=-1.28D-05 OVMax= 6.38D-04 Cycle 4 Pass 1 IDiag 1: E= -76.0562965172246 Delta-E= -0.000001556344 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0562965172246 IErMin= 4 ErrMin= 5.20D-05 ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 7.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-02-0.520D-01-0.265D+00 0.131D+01 Coeff: 0.859D-02-0.520D-01-0.265D+00 0.131D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=6.86D-05 DE=-1.56D-06 OVMax= 2.58D-04 Cycle 5 Pass 1 IDiag 1: E= -76.0562967033547 Delta-E= -0.000000186130 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0562967033547 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-02-0.986D-02-0.122D+00 0.331D+00 0.798D+00 Coeff: 0.337D-02-0.986D-02-0.122D+00 0.331D+00 0.798D+00 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=1.05D-05 DE=-1.86D-07 OVMax= 3.63D-05 Cycle 6 Pass 1 IDiag 1: E= -76.0562967101517 Delta-E= -0.000000006797 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0562967101517 IErMin= 6 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 6.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.787D-02 0.301D-01-0.163D+00 0.165D-01 0.111D+01 Coeff: -0.116D-02 0.787D-02 0.301D-01-0.163D+00 0.165D-01 0.111D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=4.32D-06 DE=-6.80D-09 OVMax= 1.58D-05 Cycle 7 Pass 1 IDiag 1: E= -76.0562967108470 Delta-E= -0.000000000695 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0562967108470 IErMin= 7 ErrMin= 6.28D-07 ErrMax= 6.28D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 4.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.143D-02-0.845D-02 0.431D-01-0.225D-01-0.337D+00 Coeff-Com: 0.133D+01 Coeff: 0.229D-03-0.143D-02-0.845D-02 0.431D-01-0.225D-01-0.337D+00 Coeff: 0.133D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=8.37D-08 MaxDP=8.53D-07 DE=-6.95D-10 OVMax= 2.76D-06 Cycle 8 Pass 1 IDiag 1: E= -76.0562967108690 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0562967108690 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-04 0.217D-03 0.138D-02-0.717D-02 0.556D-02 0.610D-01 Coeff-Com: -0.351D+00 0.129D+01 Coeff: -0.327D-04 0.217D-03 0.138D-02-0.717D-02 0.556D-02 0.610D-01 Coeff: -0.351D+00 0.129D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.98D-07 DE=-2.20D-11 OVMax= 3.80D-07 Cycle 9 Pass 1 IDiag 1: E= -76.0562967108694 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.17D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0562967108694 IErMin= 9 ErrMin= 9.17D-09 ErrMax= 9.17D-09 EMaxC= 1.00D-01 BMatC= 3.45D-15 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-05-0.301D-04-0.250D-03 0.118D-02-0.979D-03-0.100D-01 Coeff-Com: 0.666D-01-0.326D+00 0.127D+01 Coeff: 0.503D-05-0.301D-04-0.250D-03 0.118D-02-0.979D-03-0.100D-01 Coeff: 0.666D-01-0.326D+00 0.127D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.84D-09 MaxDP=2.37D-08 DE=-4.97D-13 OVMax= 4.44D-08 SCF Done: E(RHF) = -76.0562967109 A.U. after 9 cycles Convg = 0.1844D-08 -V/T = 2.0007 S**2 = 0.0000 KE= 7.600283471996D+01 PE=-1.990970100967D+02 EE= 3.785466978440D+01 Leave Link 502 at Tue Jan 31 15:16:28 2006, MaxMem= 30000000 cpu: 0.9 (Enter /u1/pgm/g03/l801.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 1.46D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Leave Link 801 at Tue Jan 31 15:16:29 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l906.exe) Frozen-core derivative calculation, NFC= 1 NFV= 0. FulOut=F Deriv=T AODrv=T NAtomX= 3 MMem= 0 MDisk= 4 MDiskD= 4 W3Min= 18850 MinDsk= 145420 NBas6D= 65 NBas2D= 2271 NTT= 2145 LW2= 3500000 MDV= 29989439 MDiskM= 2153 NBas2p= 2271 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 84005 words. Estimated scratch disk usage= 2819698 words. IMap= 1 2 3 4 5 Actual scratch disk usage= 2819698 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7645740804D-02 E2= -0.3177788341D-01 alpha-beta T2 = 0.4493895727D-01 E2= -0.1981366180D+00 beta-beta T2 = 0.7645740804D-02 E2= -0.3177788341D-01 The integrals were generated 1 times. ANorm= 0.1029674919D+01 E2 = -0.2616923848D+00 EUMP2 = -0.76317989095668D+02 Leave Link 906 at Tue Jan 31 15:17:07 2006, MaxMem= 30000000 cpu: 37.4 (Enter /u1/pgm/g03/l1101.exe) Using compressed Sx but separate Hx and Fx, NAtomX= 3. Will process 4 centers per pass. Leave Link 1101 at Tue Jan 31 15:17:08 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l1102.exe) Use density number 0. Leave Link 1102 at Tue Jan 31 15:17:08 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:17:11 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTT Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 1. Store integrals in memory, NReq= 3441981. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 7.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. Saving first derivative matrices. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:17:14 2006, MaxMem= 30000000 cpu: 1.7 (Enter /u1/pgm/g03/l811.exe) MDV= 30000000. Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1 NAtoms= 3 NAtomA= 3 NAtomX= 3. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 1 NFV= 0. Reordered first order wavefunction length = 140450 In DefCFB: NBatch= 1, ICI= 5, ICA= 53, LFMax= 18 Large arrays: LIAPS= 3996200, LIARS= 4220125 words. In StABat: MaxSiz= 35 MinSiz= 30 NAtomB= 2 DoIAMN: NPSUse= 1. Leave Link 811 at Tue Jan 31 15:17:24 2006, MaxMem= 30000000 cpu: 9.9 (Enter /u1/pgm/g03/l804.exe) Frozen-core window: NFC= 1 NFV= 0. Closed-shell transformation, MDV= 30000000 ITran=4 ISComp=1. Compute canonical integrals, LenV= 25381885. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7645740804D-02 E2= -0.3177788341D-01 alpha-beta T2 = 0.4493895727D-01 E2= -0.1981366180D+00 beta-beta T2 = 0.7645740804D-02 E2= -0.3177788341D-01 ANorm= 0.1456180235D+01 E2= -0.2616923848D+00 EUMP2= -0.76317989095668D+02 Leave Link 804 at Tue Jan 31 15:17:26 2006, MaxMem= 30000000 cpu: 1.5 (Enter /u1/pgm/g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing MP2 derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. DoAtom=TTT Frozen-core window. Using MO integrals in the linear equations. Forming densities via direct SCF. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 29999978 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jan 31 15:17:28 2006, MaxMem= 30000000 cpu: 1.2 (Enter /u1/pgm/g03/l1102.exe) Use density number 2. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jan 31 15:17:28 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l1110.exe) Forming Gx(P) for generalized density number 2 NAtomX= 3. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 29999980. G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=3. Leave Link 1110 at Tue Jan 31 15:17:31 2006, MaxMem= 30000000 cpu: 3.0 (Enter /u1/pgm/g03/l1112.exe) MP22nd: MDV= 30000000 This link is doing NAtomX= 3 total of 12 degrees of freedom. Using ON3 I/O method in MakUI. Frozen-core window: NFC= 1 NFV= 0. Using Ix for Sx. Use MO integrals over full window. Using OV2 memory method for fx*t*t/D, MaxI= 5 Force3=T. R2 and R3 integrals will be kept in memory, NReq= 5743170. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. Leave Link 1112 at Tue Jan 31 15:17:37 2006, MaxMem= 30000000 cpu: 5.1 (Enter /u1/pgm/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Alpha occ. eigenvalues -- -20.55553 -1.34590 -0.70684 -0.57942 -0.50473 Alpha virt. eigenvalues -- 0.14173 0.20412 0.54018 0.60636 0.66803 Alpha virt. eigenvalues -- 0.78670 0.79520 0.80636 0.86340 0.95067 Alpha virt. eigenvalues -- 1.13364 1.19946 1.51147 1.57822 2.03789 Alpha virt. eigenvalues -- 2.05516 2.06601 2.17327 2.23407 2.58381 Alpha virt. eigenvalues -- 2.96598 3.34560 3.48467 3.58941 3.66022 Alpha virt. eigenvalues -- 3.79775 3.87024 3.89271 3.96385 4.01642 Alpha virt. eigenvalues -- 4.06959 4.19439 4.30631 4.37477 4.59558 Alpha virt. eigenvalues -- 4.68240 4.85600 5.17311 5.25020 5.52460 Alpha virt. eigenvalues -- 6.05397 6.57860 6.87044 6.96231 6.97486 Alpha virt. eigenvalues -- 7.01609 7.08356 7.17880 7.24680 7.44691 Alpha virt. eigenvalues -- 7.79905 8.28850 12.84833 Condensed to atoms (all electrons): 1 2 3 1 O 7.803993 0.335820 0.329669 2 H 0.335820 0.476832 -0.042363 3 H 0.329669 -0.042363 0.472922 Mulliken atomic charges: 1 1 O -0.469482 2 H 0.229710 3 H 0.239772 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.504683 2 H 0.251947 3 H 0.252736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19.3713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0285 Z= -1.9371 Tot= 1.9373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4004 YY= -4.3441 ZZ= -6.1507 XY= 0.0000 XZ= 0.0000 YZ= 0.0517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4353 YY= 1.6210 ZZ= -0.1856 XY= 0.0000 XZ= 0.0000 YZ= 0.0517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0218 ZZZ= -1.0986 XYY= 0.0000 XXY= 0.0262 XXZ= -0.2529 XZZ= 0.0000 YZZ= -0.0176 YYZ= -1.2945 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.8191 YYYY= -6.0444 ZZZZ= -6.7098 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0092 ZZZX= 0.0000 ZZZY= -0.0367 XXYY= -2.2845 XXZZ= -2.1449 YYZZ= -1.7749 XXYZ= -0.0237 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.183208881468D+00 E-N=-1.992311035645D+02 KE= 7.634413342396D+01 Exact polarizability: 5.497 0.000 8.270 0.000 0.183 7.179 Approx polarizability: 4.296 0.000 6.851 0.000 0.158 5.936 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 31 15:17:38 2006, MaxMem= 30000000 cpu: 0.3 (Enter /u1/pgm/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 2. Leave Link 701 at Tue Jan 31 15:17:39 2006, MaxMem= 30000000 cpu: 0.5 (Enter /u1/pgm/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jan 31 15:17:39 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Use density number 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jan 31 15:17:50 2006, MaxMem= 30000000 cpu: 9.8 (Enter /u1/pgm/g03/l716.exe) Dipole = 5.81057976D-15-1.12127310D-02-7.62108691D-01 Polarizability= 5.49746789D+00-1.41224489D-14 8.26966166D+00 -7.11048070D-15 1.83344516D-01 7.17907032D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.030414312 0.001422403 2 1 0.000000000 0.016287357 -0.012713779 3 1 0.000000000 0.014126955 0.011291375 ------------------------------------------------------------------- Cartesian Forces: Max 0.030414312 RMS 0.013666820 Force constants in Cartesian coordinates: 1 2 3 4 5 1 -0.164552D-02 2 0.000000D+00 0.693595D+00 3 0.000000D+00 -0.773318D-01 0.468427D+00 4 0.115293D-01 0.000000D+00 0.000000D+00 -0.116042D-01 5 0.000000D+00 -0.385284D+00 0.247986D+00 0.000000D+00 0.417355D+00 6 0.000000D+00 0.313137D+00 -0.255786D+00 0.000000D+00 -0.279852D+00 7 -0.988376D-02 0.000000D+00 0.000000D+00 0.749121D-04 0.000000D+00 8 0.000000D+00 -0.308311D+00 -0.170654D+00 0.000000D+00 -0.320709D-01 9 0.000000D+00 -0.235805D+00 -0.212641D+00 0.000000D+00 0.318665D-01 6 7 8 9 6 0.246579D+00 7 0.000000D+00 0.980885D-02 8 -0.332848D-01 0.000000D+00 0.340382D+00 9 0.920722D-02 0.000000D+00 0.203939D+00 0.203434D+00 Leave Link 716 at Tue Jan 31 15:17:50 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l106.exe) NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: Normal Mode= 3 IStep= 2. Mode 3 Symmetry 4 Leave Link 106 at Tue Jan 31 15:17:51 2006, MaxMem= 30000000 cpu: 0.1 (Enter /u1/pgm/g03/l716.exe) Dipole =-4.25327430D-17-2.36597569D-17-7.61987533D-01 Polarizability= 5.49727221D+00 2.72090650D-16 8.26668038D+00 1.88883931D-16 5.40533670D-16 7.17683160D+00 Full mass-weighted force constant matrix: Low frequencies --- -55.3416 -38.7968 -0.0018 -0.0010 0.0006 36.1990 Low frequencies --- 1652.7571 3856.4173 3976.0766 Diagonal vibrational polarizability: 0.0000000 0.0934697 0.6446349 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1652.7571 3856.4173 3976.0765 Red. masses -- 1.0825 1.0453 1.0808 Frc consts -- 1.7423 9.1592 10.0670 IR Inten -- 64.3792 5.7388 54.9095 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.55 0.44 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.55 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2.25694 4.07892 6.33586 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 38.37674 21.23450 13.67042 Rotational constants (GHZ): 799.64245 442.45561 284.84570 Zero-point vibrational energy 56734.4 (Joules/Mol) 13.55985 (Kcal/Mol) Vibrational temperatures: 2377.95 5548.52 5720.68 (Kelvin) Zero-point correction= 0.021609 (Hartree/Particle) Thermal correction to Energy= 0.024444 Thermal correction to Enthalpy= 0.025388 Thermal correction to Gibbs Free Energy= 0.003969 Sum of electronic and zero-point Energies= -76.297049 Sum of electronic and thermal Energies= -76.294213 Sum of electronic and thermal Enthalpies= -76.293269 Sum of electronic and thermal Free Energies= -76.314688 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.339 6.005 45.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.466 Vibrational 13.561 0.043 0.006 Q Log10(Q) Ln(Q) Total Bot 0.149356D-01 -1.825779 -4.204011 Total V=0 0.129911D+09 8.113647 18.682362 Vib (Bot) 0.115007D-09 -9.939276 -22.886029 Vib (V=0) 0.100034D+01 0.000149 0.000344 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.432266D+02 1.635751 3.766456 Harmonic Vibro-Rotational Analysis Asymmetric Top with C2V Symmetry Inertia Moments (amu-Ang**2) Ia: 0.63201 Ib: 1.14221 Ic: 1.77422 Rotational Constants (cm-1) a: 26.67320 b: 14.75873 c: 9.50143 Rotational Constants (GHz) a: 799.64245 b: 442.45561 c: 284.84570 Inverted Eigenvector 1 For representation A1 Z Translation 2 Vibrations with frequencies: 3856.42 1652.76 For representation A2 Z Rotation For representation B1 X Translation Y Rotation For representation B2 Y Translation X Rotation 1 Vibrations with frequencies: 3976.08 2 Coriolis couplings larger than .100D-02 along the X axis Modes: 3 1 Coupling:-0.15110D-01 Modes: 3 2 Coupling: 0.99989D+00 No Coriolis couplings larger than .100D-02 along the Y axis No Coriolis couplings larger than .100D-02 along the Z axis Contributions to Zero Point Energy (cm-1) Watson:-0.12733D+02 Coriolis-0.47507D+01 Total-0.17484D+02 Quartic Centrifugal Distortion Constants Tau Prime cm -1 MHz TauP aaaa -0.8015814669D-01 -0.2403080782D+04 TauP bbaa 0.1014552519D-01 0.3041551933D+03 TauP bbbb -0.8714761626D-02 -0.2612619809D+03 TauP ccaa -0.2827781805D-02 -0.8477476579D+02 TauP ccbb -0.1363618094D-02 -0.4088024201D+02 TauP cccc -0.9239790695D-03 -0.2770019564D+02 I r Representation for Asymmetric Top: Iz < Ix < Iy Asymmetric Top Reduction Asymmetric Top Parameter Kappa : -0.3876810207 Asymmetric Top Parameter Sigma : 5.5325428983 Constants in the Asymmetrically reduced Hamiltonian cm-1 MHz DELTA J : 0.1204842587D-02 0.3612027206D+02 DELTA K : 0.2393775317D-01 0.7176357861D+03 DELTA JK : -0.5103059082D-02 -0.1529858626D+03 delta J : 0.4869239098D-03 0.1459761158D+02 delta K : 0.2812999153D-03 0.8433159304D+01 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) Be in cm-1 B(A) in cm-1 B(A) IN MHz a 26.673200910 26.671473034 799590.64594 b 14.758730379 14.764374091 442624.79996 c 9.501429654 9.497513818 284728.30123 Nielsen Centrifugal Distortion Constants cm-1 MHz DJ 0.9888580711D-03 0.2964521917D+02 DJK -0.3807151987D-02 -0.1141355452D+03 DK 0.2285783059D-01 0.6852605216D+03 dJ 0.4869239098D-03 0.1459761158D+02 R5 0.1054293642D-02 0.3160692823D+02 R6 -0.1079922579D-03 -0.3237526445D+01 Constants in the Symmetrically Reduced Hamiltonian cm-1 MHz D J : 0.1179420288D-02 0.3535813073D+02 D JK : -0.4950525291D-02 -0.1484130145D+03 D K : 0.2381064167D-01 0.7138250794D+03 d 1 : -0.4869239098D-03 -0.1459761158D+02 d 2 : -0.1271114931D-04 -0.3810706694D+00 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) Be in cm-1 B(S) in cm-1 B(S) IN MHz a 26.673200910 26.671600146 799594.45665 b 14.758730379 14.763760647 442606.40936 c 9.501429654 9.498025573 284743.64326 Wilson Centrifugal Distortion Constants cm-1 MHz DJ 0.2003953667D-01 0.6007701956D+03 DJK -0.3866518244D-01 -0.1159153008D+04 DK 0.1885664054D-01 0.5653078616D+03 Nielsen Centrifugal Distortion Constants cm-1 MHz DJ 0.9888580711D-03 0.2964521917D+02 DJK -0.3807151987D-02 -0.1141355452D+03 DK 0.2285783059D-01 0.6852605216D+03 dJ 0.4869239098D-03 0.1459761158D+02 R5 0.1054293642D-02 0.3160692823D+02 R6 -0.1079922579D-03 -0.3237526445D+01 Average Normal Coordinates (0) (298) (298) class. 0.004371 0.004371 0.000470 0.010200 0.010207 0.002558 0.004240 0.004240 0.000442 Mean Square Amplitudes of Cartesian Coords. Label <(S-Se)**2>**1/2 (0) <(S-Se)**2>**1/2 (298) X(1) (Angs) 0.000000 0.000000 Y(1) (Angs) 0.009249 0.009249 Z(1) (Angs) 0.016038 0.016043 X(2) (Angs) 0.000000 0.000000 Y(2) (Angs) 0.035077 0.035082 Z(2) (Angs) 0.035100 0.035108 X(3) (Angs) 0.000000 0.000000 Y(3) (Angs) 0.035077 0.035082 Z(3) (Angs) 0.035100 0.035108 Harmonic approx.(Coriolis+dIdQ) to Vibro-Rot Alpha Matrix (cm-1) a b c Q( 1) 0.37836 0.22306 0.13974 Q( 2) 1.69998 0.27029 -0.20040 Q( 3) 0.38244 0.21161 0.17482 ---------------------------------------------------------------------- 2nd order Perturbative Anharmonic Analysis Possible Symmetry allowed Coriolis couplings: 18 2 Third derivatives : 10 6 Fourth derivatives: total 15 9 (ii|jj) 6 6 (ii|jk) 9 3 Third Der. 1 1 1 1808.47334410 Fourth Der. 1 1 1 1 754.55732261 Third Der. 1 2 1 89.06149710 Fourth Der. 1 1 2 1 71.35404282 Third Der. 1 2 2 -311.70755455 Fourth Der. 1 1 2 2 -303.84126369 Third Der. 1 3 1 0.00000001 Fourth Der. 1 1 3 1 0.00000000 Third Der. 1 3 2 -0.00000011 Fourth Der. 1 1 3 2 -0.00000029 Third Der. 1 3 3 1801.02737936 Fourth Der. 1 1 3 3 759.67823239 Third Der. 2 1 1 88.12978203 Fourth Der. 2 2 1 1 -303.01584338 Third Der. 2 2 1 -309.06595481 Fourth Der. 2 2 2 1 -156.02279795 Third Der. 2 2 2 -249.72250892 Fourth Der. 2 2 2 2 -50.54839978 Third Der. 2 3 1 0.00000001 Fourth Der. 2 2 3 1 0.00000011 Third Der. 2 3 2 -0.00000007 Fourth Der. 2 2 3 2 -0.00000067 Third Der. 2 3 3 272.62805900 Fourth Der. 2 2 3 3 -362.23159591 Third Der. 3 1 1 0.00000000 Fourth Der. 3 3 1 1 759.71012416 Third Der. 3 2 1 0.00000000 Fourth Der. 3 3 2 1 126.31587230 Third Der. 3 2 2 0.00000000 Fourth Der. 3 3 2 2 -363.19496734 Third Der. 3 3 1 1801.19268648 Fourth Der. 3 3 3 1 0.00000007 Third Der. 3 3 2 273.90426736 Fourth Der. 3 3 3 2 -0.00000001 Third Der. 3 3 3 0.00000000 Fourth Der. 3 3 3 3 762.59579728 ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 3 1 -0.01511 x 3 2 0.99989 2 Coriolis Couplings larger than 0.100D-02 over 18 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3856.41733 8.76230 0.56281 2 2 1652.75711 1.60942 0.10337 3 3 3976.07653 9.31450 0.59828 3 2nd derivatives larger than 0.371D-04 over 6 ....................................................... : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)]: :.....................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 1808.47334 43.94658 1.49371 2 1 1 88.59564 1.40941 0.04790 2 2 1 -310.38675 -3.23252 -0.10987 2 2 2 -249.72251 -1.70258 -0.05787 3 3 1 1801.11003 45.12569 1.53379 3 3 2 273.26616 4.48210 0.15234 6 3rd derivatives larger than 0.371D-04 over 10 ....................................................... : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)]: :.....................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 754.55732 196.10287 3.52718 2 1 1 1 71.35404 12.14012 0.21836 2 2 1 1 -303.42855 -33.79661 -0.60788 2 2 2 1 -156.02280 -11.37673 -0.20463 2 2 2 2 -50.54840 -2.41295 -0.04340 3 3 1 1 759.69418 203.56412 3.66138 3 3 2 1 126.31587 22.15812 0.39854 3 3 2 2 -362.71328 -41.65344 -0.74919 3 3 3 3 762.59580 210.68205 3.78941 9 4th derivatives larger than 0.371D-04 over 15 ***************** cut here for POLYMODE input ***************** 3, 1, 3, 6, 9, 0, 2, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.154372D-03 / 2, 2, 0.283543D-04 / 3, 3, 0.164101D-03 / 1, 1, 1, 0.319872D-05 / 1, 1, 2, 0.307759D-06 / 1, 2, 2, -.705852D-06 / 2, 2, 2, -.123925D-06 / 1, 3, 3, 0.985363D-05 / 2, 3, 3, 0.978711D-06 / 1, 1, 1, 1, 0.442279D-07 / 1, 1, 2, 2, -.457337D-07 / 1, 2, 2, 2, -.102634D-07 / 2, 2, 2, 2, -.544203D-09 / 1, 1, 3, 3, 0.275464D-06 / 1, 2, 3, 3, 0.599689D-07 / 2, 2, 3, 3, -.563656D-07 / 1, 3, 3, 3, -.563656D-07 / 2, 3, 3, 3, -.563656D-07 / 3, 3, 3, 3, 0.475160D-07 / 0.115496D+05,0.411414D+04,0.743542D+04 / 1, 1, 3, 0.151101D-01 / 1, 2, 3, -.999886D+00 / ***************** cut here for POLYMODE input ***************** Coriolis contr. to Xmat 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.434065D-02 0.268012D+02 0.000000D+00 Asymmetric Top: Darling-Dennison constants R S Freq.Diff. K(r,r,s,s) 2 1 -2203.660 -141.313 3 1 119.659 -150.285 3 2 2323.319 -171.099 Vibro-Rot alpha Matrix (cm-1) a b c Q( 1) 0.69016 0.20638 0.17383 Q( 2) -2.43501 -0.18037 0.14440 Q( 3) 1.11698 0.08698 0.13919 Vibro-Rot alpha Matrix (MHz) a b c Q( 1) 20690.44519 6187.02086 5211.29101 Q( 2) -72999.87558 -5407.33473 4328.90597 Q( 3) 33486.08919 2607.58477 4172.88673 Rotational Constants (cm-1) at equilibrium (Ae,Be,Ce) and in the ground vibr.state [A(0...0),B(0...0),C(0...0)] Ae = 26.6732009 A(0...0) = 26.9871404 Be = 14.7587304 B(0...0) = 14.7022368 Ce = 9.5014297 C(0...0) = 9.2727200 Sextic Distortion Constants in cm-1 in Hz Phi aaa 0.5232008712D-04 0.1568516752D+07 Phi aab -0.8756593694D-05 -0.2625160747D+06 Phi aac -0.7513133857D-07 -0.2252380866D+04 Phi abb -0.1009380140D-05 -0.3026045532D+05 Phi abc -0.6677089799D-05 -0.2001741163D+06 Phi acc 0.9848946020D-08 0.2952639736D+03 Phi bbb 0.9858554596D-06 0.2955520315D+05 Phi bbc -0.8719987892D-08 -0.2614186604D+03 Phi bcc 0.1256916152D-07 0.3768139827D+03 Phi ccc 0.4272388618D-08 0.1280829885D+03 I r Representation for Asymmetric Top: Iz < Ix < Iy Asymmetric Top Reduction Asymmetric Top Parameter Kappa : -0.3876810207 Asymmetric Top Parameter Sigma : 5.5325428983 Constants in the A reduced Hamiltonian in cm-1 in Hz Phi J : 0.4950639241D-06 0.1484164307D+05 Phi K : 0.6137407866D-04 0.1839948590D+07 Phi JK : -0.3194866042D-05 -0.9577967438D+05 Phi KJ : -0.6354189419D-05 -0.1904938065D+06 phi j : 0.2453957678D-06 0.7356780040D+04 phi k : 0.1052294536D-04 0.3154699655D+06 phi jk : -0.6615400092D-06 -0.1983247054D+05 rho : 0.9528110863D-04 mu : 0.4254280608D-06 nu : 0.1270185728D-07 lambda : -0.2008609241D-06 Constants in the S reduced Hamiltonian in cm-1 in Hz H J : 0.5107570234D-06 0.1531211035D+05 H K : 0.5544499879D-04 0.1662199247D+07 H JK : -0.5830058870D-05 -0.1747807679D+06 H KJ : 0.2194390184D-05 0.6578616272D+05 h 1 : 0.2166913891D-06 0.6496244416D+04 h 2 : -0.7846549622D-08 -0.2352336398D+03 h 3 : 0.2870437868D-07 0.8605356241D+03 Ref.Geom. --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 8 0.000000 0.000000 0.118838 2 1 0.000000 0.752777 -0.475353 3 1 0.000000 -0.752777 -0.475353 --------------------------------------------------------------------- Vib.Av.Geom. --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 8 0.000000 0.000000 0.119981 2 1 0.000000 0.763207 -0.484418 3 1 0.000000 -0.763207 -0.484418 --------------------------------------------------------------------- Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 1 O 0.000000 2 H 0.959028 0.000000 3 H 0.959028 1.505553 0.000000 Interatomic angles: H2-O1-H3=103.4297 Internal coordinates for the vibr.aver. structure at 0K (Sz) Interatomic distances: 1 2 3 1 O 0.000000 2 H 0.973541 0.000000 3 H 0.973541 1.526413 0.000000 Interatomic angles: H2-O1-H3=103.2472 X matrix of Anharmonic Constants (cm-1) 1 2 3 1 -0.417619D+02 2 -0.162100D+02 -0.160976D+02 3 -0.158237D+03 -0.197675D+02 -0.468408D+02 ZPEharm = 4742.62549 cm-1 = 13.560 Kcal/mol = 56.734 Kj/mol ZPEfund = 4540.81768 cm-1 = 12.983 Kcal/mol = 54.320 KJ/mol ZPEaver = 4641.72158 cm-1 = 13.271 Kcal/mol = 55.527 KJ/mol -1/4sumXii = 26.17509 cm-1 = 0.075 Kcal/mol = 0.313 KJ/mol x0 = 2.48374 cm-1 = 0.007 Kcal/mol = 0.030 KJ/mol ZPEtot = 4670.38041 cm-1 = 13.353 Kcal/mol = 55.870 KJ/mol ZPEtot/ZPEharm = 0.98477 ZPEfund/ZPEharm= 0.95745 Vibro-Rot alpha Matrix (cm-1) a(z) b(x) c(y) Q( 1) 0.69016 0.20638 0.17383 Q( 2) -2.43501 -0.18037 0.14440 Q( 3) 1.11698 0.08698 0.13919 Vibrational Energies and Rotational Constants (cm-1) Mode(Quanta) E(harm) E(anharm) Aa(z) Ba(x) Ca(y) Equilibrium Geometry 26.671473 14.764374 9.497514 Ground State 4742.625 4670.380 26.985413 14.707880 9.268804 Fundamental Bands (DE w.r.t. Ground State) 1(1) 3856.417 3685.670 26.295254 14.501504 9.094974 2(1) 1652.757 1602.573 29.420426 14.888250 9.124407 3(1) 3976.077 3793.392 25.868437 14.620901 9.129612 Overtones (DE w.r.t. Ground State) 1(2) 7712.835 7287.816 25.605095 14.295127 8.921144 2(2) 3305.514 3172.951 31.855440 15.068619 8.980011 3(2) 7952.153 7493.103 24.751461 14.533921 8.990419 Combination Bands (DE w.r.t. Ground State) 2(1) 1(1) 5509.174 5272.033 28.730267 14.681873 8.950577 3(1) 1(1) 7832.494 7320.825 25.178278 14.414524 8.955782 3(1) 2(1) 5628.834 5376.198 28.303451 14.801270 8.985215 ZPE(harm) = 0.56734D+02 kJ/mol ZPE(anh)= 0.55870D+02 kJ/mol T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.11501D-09 0.16299D-09 QZvib 0.10003D+01 0.10004D+01 Energy 0.64178D+02 0.63315D+02 kJ/mol Enthalpy 0.66657D+02 0.65794D+02 kJ/mol Entropy 0.18861D+03 0.18862D+03 J/(mol K) Sp.Heat(V) 0.25125D+02 0.25161D+02 J/(mol K) Sp.Heat(P) 0.33440D+02 0.33476D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.11937D-05 0.14715D-05 QZvib 0.10087D+01 0.10101D+01 Energy 0.69379D+02 0.68536D+02 kJ/mol Enthalpy 0.73536D+02 0.72693D+02 kJ/mol Entropy 0.20620D+03 0.20626D+03 J/(mol K) Sp.Heat(V) 0.26616D+02 0.26777D+02 J/(mol K) Sp.Heat(P) 0.34931D+02 0.35092D+02 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.12077D-02 0.13531D-02 QZvib 0.11102D+01 0.11211D+01 Energy 0.84036D+02 0.83351D+02 kJ/mol Enthalpy 0.92350D+02 0.91666D+02 kJ/mol Entropy 0.23206D+03 0.23232D+03 J/(mol K) Sp.Heat(V) 0.32143D+02 0.32620D+02 J/(mol K) Sp.Heat(P) 0.40457D+02 0.40934D+02 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.13948D-01 0.15276D-01 QZvib 0.13187D+01 0.13475D+01 Energy 0.10149D+03 0.10108D+03 kJ/mol Enthalpy 0.11396D+03 0.11356D+03 kJ/mol Entropy 0.24951D+03 0.25000D+03 J/(mol K) Sp.Heat(V) 0.37466D+02 0.38064D+02 J/(mol K) Sp.Heat(P) 0.45780D+02 0.46378D+02 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.53652D-01 0.58441D-01 QZvib 0.16267D+01 0.16822D+01 Energy 0.12124D+03 0.12112D+03 kJ/mol Enthalpy 0.13787D+03 0.13775D+03 kJ/mol Entropy 0.26324D+03 0.26389D+03 J/(mol K) Sp.Heat(V) 0.41268D+02 0.41796D+02 J/(mol K) Sp.Heat(P) 0.49582D+02 0.50110D+02 J/(mol K) H2O MP2/cc-pVTZ (Opt & Frequenc y) IR Spectrum 3 3 1 9 8 6 7 5 5 6 6 3 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000099674 2 1 0.000166166 0.000000000 0.000049837 3 1 -0.000166166 0.000000000 0.000049837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166166 RMS 0.000088270 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.689562D+00 2 0.000000D+00 0.887674D-04 3 0.000000D+00 0.000000D+00 0.466158D+00 4 -0.344781D+00 0.000000D+00 0.206968D+00 0.376862D+00 5 0.000000D+00 -0.443837D-04 0.000000D+00 0.000000D+00 -0.362132D-04 6 0.272112D+00 0.000000D+00 -0.233079D+00 -0.239540D+00 0.000000D+00 7 -0.344781D+00 0.000000D+00 -0.206968D+00 -0.320807D-01 0.000000D+00 8 0.000000D+00 -0.443837D-04 0.000000D+00 0.000000D+00 0.805969D-04 9 -0.272112D+00 0.000000D+00 -0.233079D+00 0.325717D-01 0.000000D+00 6 7 8 9 6 0.223874D+00 7 -0.325717D-01 0.376862D+00 8 0.000000D+00 0.000000D+00 -0.362132D-04 9 0.920468D-02 0.239540D+00 0.000000D+00 0.223874D+00 Force constants in internal coordinates: 1 2 3 1 0.551124D+00 2 -0.838186D-02 0.551124D+00 3 0.338720D-01 0.338720D-01 0.163129D+00 Leave Link 716 at Tue Jan 31 15:17:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257476 RMS 0.000169425 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.55112 R2 -0.00838 0.55112 A1 0.03387 0.03387 0.16313 Eigenvalues --- 0.15718 0.54869 0.55951 Angle between quadratic step and forces= 24.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090750 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81230 0.00010 0.00000 0.00009 0.00009 1.81239 R2 1.81230 0.00010 0.00000 0.00009 0.00009 1.81239 A1 1.80519 0.00026 0.00000 0.00154 0.00154 1.80673 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-2.072125D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.959 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.959 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 103.4297 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jan 31 15:17:51 2006, MaxMem= 30000000 cpu: 0.0 (Enter /u1/pgm/g03/l9999.exe) 1\1\GINC-\Freq\RMP2-FC\CC-pVTZ\H2O1\\31-Jan-2006\0\\#P GEO M=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RMP2(FC)/CC-PVTZ FREQ\\H2O MP2 /cc-pVTZ (Opt & Frequency)\\0,1\O,0.,0.,0.1188381293\H,0.7527767167,0. ,-0.4753525171\H,-0.7527767167,0.,-0.4753525171\\Version=IA32L-G03RevC .02\State=1-A1\HF=-76.0569604\MP2=-76.3186575\RMSD=4.055e-10\RMSF=8.82 7e-05\Dipole=0.,0.,-0.7619875\DipoleDeriv=-0.4965062,0.,0.,0.,-0.67861 46,0.,0.,0.,-0.3389532,0.2482531,0.,0.0624655,0.,0.3393073,0.,0.071872 ,0.,0.1694766,0.2482531,0.,-0.0624655,0.,0.3393073,0.,-0.071872,0.,0.1 694766\Polar=8.2666804,0.,5.4972722,0.,0.,7.1768316\PG=C02V [C2(O1),SG V(H2)]\NImag=0\\0.68956198,0.,0.00008877,0.,0.,0.46615781,-0.34478099, 0.,0.20696820,0.37686168,0.,-0.00004438,0.,0.,-0.00003621,0.27211159,0 .,-0.23307891,-0.23953989,0.,0.22387422,-0.34478099,0.,-0.20696820,-0. 03208069,0.,-0.03257170,0.37686168,0.,-0.00004438,0.,0.,0.00008060,0., 0.,-0.00003621,-0.27211159,0.,-0.23307891,0.03257170,0.,0.00920468,0.2 3953989,0.,0.22387422\\0.,0.,0.00009967,-0.00016617,0.,-0.00004984,0.0 0016617,0.,-0.00004984\\\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 9 minutes 41.8 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 31 15:17:52 2006. 530.164u 96.185s 10:27.00 99.8% 0+0k 0+0io 92642pf+0w Files used were: total 0