Entering Gaussian System, Link 0=g03 Initial command: /usr/local/intel/g03/l1.exe /scr/Gau-2281.inp -scrdir=/scr/ Entering Link 1 = /usr/local/intel/g03/l1.exe PID= 2282. 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-May-2005 ****************************************** %mem=20MW ------------------------------------------ #p oniom(CCSD(T)/6-311G(d,p):MP2/6-31G(d)) ------------------------------------------ 1/38=1,52=2/1; 2/17=6,18=5,40=1/2; 1/38=1,52=2,53=3172/20; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5,94=1/2; 8/10=2/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 1/52=2,53=2032/20; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5,94=2/2; 8/6=7,9=120000,10=2/1,4; 9/5=7,14=2/13; 6/7=2,8=2,9=2,10=2/1; 1/52=2,53=1022/20; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5,94=2/2; 8/10=2/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 1/52=2,53=3014/20; 99/5=1,9=1/99; Leave Link 1 at Tue May 31 19:46:45 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l101.exe) ------------------------- 2-layer ONIOM for Pentane ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0. 0. 0.31927 C 0. -1.28182 -0.5349 C 0. 1.28182 -0.5349 C 0. -2.5555 0.33216 Lo H 0 0. 0. C 0. 2.5555 0.33216 Lo H 0 0. 0. H 0.87455 0. 0.96415 H -0.87455 0. 0.96415 H -0.87409 -1.28217 -1.17894 H 0.87409 -1.28217 -1.17894 H 0.87409 1.28217 -1.17894 H -0.87409 1.28217 -1.17894 H 0. -3.44793 -0.28397 Lo H 0.8785 -2.58327 0.96814 Lo H -0.8785 -2.58327 0.96814 Lo H 0. 3.44793 -0.28397 Lo H -0.8785 2.58327 0.96814 Lo H 0.8785 2.58327 0.96814 Lo Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 IAtWgt= 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Tue May 31 19:46:46 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.319272 2 6 0 0.000000 -1.281818 -0.534896 3 6 0 0.000000 1.281818 -0.534896 4 6 0 0.000000 -2.555503 0.332164 5 6 0 0.000000 2.555503 0.332164 6 1 0 0.874550 0.000000 0.964155 7 1 0 -0.874550 0.000000 0.964155 8 1 0 -0.874092 -1.282174 -1.178943 9 1 0 0.874092 -1.282174 -1.178943 10 1 0 0.874092 1.282174 -1.178943 11 1 0 -0.874092 1.282174 -1.178943 12 1 0 0.000000 -3.447930 -0.283971 13 1 0 0.878503 -2.583267 0.968137 14 1 0 -0.878503 -2.583267 0.968137 15 1 0 0.000000 3.447930 -0.283971 16 1 0 -0.878503 2.583267 0.968137 17 1 0 0.878503 2.583267 0.968137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540345 0.000000 3 C 1.540345 2.563637 0.000000 4 C 2.555535 1.540800 3.934060 0.000000 5 C 2.555535 3.934060 1.540800 5.111006 0.000000 6 H 1.086605 2.157556 2.157556 2.773958 2.773958 7 H 1.086605 2.157556 2.157556 2.773958 2.773958 8 H 2.157001 1.085740 2.784401 2.160751 4.216070 9 H 2.157001 1.085740 2.784401 2.160751 4.216070 10 H 2.157001 2.784401 1.085740 4.216070 2.160751 11 H 2.157001 2.784401 1.085740 4.216070 2.160751 12 H 3.500303 2.180597 4.736399 1.084458 6.034967 13 H 2.804650 2.173625 4.239076 1.084897 5.251970 14 H 2.804650 2.173625 4.239076 1.084897 5.251970 15 H 3.500303 4.736399 2.180597 6.034967 1.084458 16 H 2.804650 4.239076 2.173625 5.251970 1.084897 17 H 2.804650 4.239076 2.173625 5.251970 1.084897 6 7 8 9 10 6 H 0.000000 7 H 1.749099 0.000000 8 H 3.048702 2.497366 0.000000 9 H 2.497366 3.048702 1.748183 0.000000 10 H 2.497366 3.048702 3.103551 2.564348 0.000000 11 H 3.048702 2.497366 2.564348 3.103551 1.748183 12 H 3.769731 3.769731 2.501101 2.501101 4.892739 13 H 2.583273 3.121935 3.061762 2.510541 4.421720 14 H 3.121935 2.583273 2.510541 3.061762 4.756383 15 H 3.769731 3.769731 4.892739 4.892739 2.501101 16 H 3.121935 2.583273 4.421720 4.756383 3.061762 17 H 2.583273 3.121935 4.756383 4.421720 2.510541 11 12 13 14 15 11 H 0.000000 12 H 4.892739 0.000000 13 H 4.756383 1.757039 0.000000 14 H 4.421720 1.757039 1.757007 0.000000 15 H 2.501101 6.895859 6.222128 6.222128 0.000000 16 H 2.510541 6.222128 5.457119 5.166534 1.757039 17 H 3.061762 6.222128 5.166534 5.457119 1.757039 16 17 16 H 0.000000 17 H 1.757007 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.319272 2 6 0 0.000000 1.281818 -0.534896 3 6 0 0.000000 -1.281818 -0.534896 4 6 0 0.000000 2.555503 0.332164 5 6 0 0.000000 -2.555503 0.332164 6 1 0 -0.874550 0.000000 0.964155 7 1 0 0.874550 0.000000 0.964155 8 1 0 0.874092 1.282174 -1.178943 9 1 0 -0.874092 1.282174 -1.178943 10 1 0 -0.874092 -1.282174 -1.178943 11 1 0 0.874092 -1.282174 -1.178943 12 1 0 0.000000 3.447930 -0.283971 13 1 0 -0.878503 2.583267 0.968137 14 1 0 0.878503 2.583267 0.968137 15 1 0 0.000000 -3.447930 -0.283971 16 1 0 0.878503 -2.583267 0.968137 17 1 0 -0.878503 -2.583267 0.968137 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9107225 1.9334114 1.8323339 Leave Link 202 at Tue May 31 19:46:46 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/g03/l120.exe) ONIOM: Cut between C /H 4 and C 2 factor= 0.723886 0.723886 ONIOM: Cut between C /H 5 and C 3 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue May 31 19:46:46 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 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. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.6496218174 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= 17 NActive= 17 NUniq= 7 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue May 31 19:46:47 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/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= 99 RedAO= T NBF= 38 13 17 31 NBsUse= 99 1.00D-06 NBFU= 38 13 17 31 Leave Link 302 at Tue May 31 19:46:48 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 31 19:46:48 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= -196.966991600885 Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue May 31 19:46:49 2005, MaxMem= 20971520 cpu: 0.2 (Enter /usr/local/intel/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 13229009. IEnd= 50269 IEndB= 50269 NGot= 20971520 MDV= 8694053 LenX= 8694053 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -195.904828994763 DIIS: error= 6.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -195.904828994763 IErMin= 1 ErrMin= 6.89D-02 ErrMax= 6.89D-02 EMaxC= 1.00D-01 BMatC= 4.94D-01 BMatP= 4.94D-01 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.599 Goal= None Shift= 0.000 GapD= 0.599 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.84D-03 MaxDP=1.29D-01 OVMax= 1.46D-01 Cycle 2 Pass 1 IDiag 1: E= -196.262986325803 Delta-E= -0.358157331040 Rises=F Damp=F DIIS: error= 2.73D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -196.262986325803 IErMin= 2 ErrMin= 2.73D-02 ErrMax= 2.73D-02 EMaxC= 1.00D-01 BMatC= 7.41D-02 BMatP= 4.94D-01 IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01 Coeff-Com: 0.238D+00 0.762D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.173D+00 0.827D+00 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=2.90D-03 MaxDP=3.55D-02 DE=-3.58D-01 OVMax= 5.50D-02 Cycle 3 Pass 1 IDiag 1: E= -196.329774918009 Delta-E= -0.066788592206 Rises=F Damp=F DIIS: error= 5.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -196.329774918009 IErMin= 3 ErrMin= 5.32D-03 ErrMax= 5.32D-03 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 7.41D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.32D-02 Coeff-Com: -0.264D-01 0.108D+00 0.919D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.250D-01 0.102D+00 0.923D+00 Gap= 0.670 Goal= None Shift= 0.000 RMSDP=4.70D-04 MaxDP=8.32D-03 DE=-6.68D-02 OVMax= 1.04D-02 Cycle 4 Pass 1 IDiag 1: E= -196.332586963367 Delta-E= -0.002812045358 Rises=F Damp=F DIIS: error= 6.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -196.332586963367 IErMin= 4 ErrMin= 6.28D-04 ErrMax= 6.28D-04 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 Coeff-Com: -0.862D-03-0.152D-01-0.257D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.856D-03-0.151D-01-0.256D-01 0.104D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=9.67D-05 MaxDP=1.11D-03 DE=-2.81D-03 OVMax= 2.10D-03 Cycle 5 Pass 1 IDiag 1: E= -196.332637571725 Delta-E= -0.000050608358 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -196.332637571725 IErMin= 5 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 3.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.226D-02-0.130D-01-0.873D-01 0.183D+00 0.915D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.225D-02-0.130D-01-0.871D-01 0.183D+00 0.915D+00 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=4.16D-04 DE=-5.06D-05 OVMax= 6.32D-04 Cycle 6 Pass 1 IDiag 1: E= -196.332643473044 Delta-E= -0.000005901319 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -196.332643473044 IErMin= 6 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 8.24D-08 BMatP= 4.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.566D-03-0.581D-02-0.325D-01 0.588D-01 0.980D+00 Coeff: 0.220D-03-0.566D-03-0.581D-02-0.325D-01 0.588D-01 0.980D+00 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=7.51D-05 DE=-5.90D-06 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: E= -196.332643618866 Delta-E= -0.000000145822 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -196.332643618866 IErMin= 7 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 8.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-04 0.358D-03 0.274D-02-0.234D-02-0.282D-01-0.929D-01 Coeff-Com: 0.112D+01 Coeff: -0.684D-04 0.358D-03 0.274D-02-0.234D-02-0.282D-01-0.929D-01 Coeff: 0.112D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.48D-05 DE=-1.46D-07 OVMax= 2.35D-05 Cycle 8 Pass 1 IDiag 1: E= -196.332643623208 Delta-E= -0.000000004343 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -196.332643623208 IErMin= 8 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-05 0.150D-05 0.762D-04 0.133D-02-0.480D-03-0.319D-01 Coeff-Com: -0.466D-01 0.108D+01 Coeff: -0.392D-05 0.150D-05 0.762D-04 0.133D-02-0.480D-03-0.319D-01 Coeff: -0.466D-01 0.108D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=3.65D-06 DE=-4.34D-09 OVMax= 5.64D-06 Cycle 9 Pass 1 IDiag 1: E= -196.332643623450 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -196.332643623450 IErMin= 9 ErrMin= 3.99D-07 ErrMax= 3.99D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-05-0.258D-04-0.194D-03 0.220D-03 0.210D-02 0.557D-02 Coeff-Com: -0.848D-01 0.432D-01 0.103D+01 Coeff: 0.459D-05-0.258D-04-0.194D-03 0.220D-03 0.210D-02 0.557D-02 Coeff: -0.848D-01 0.432D-01 0.103D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=8.70D-07 DE=-2.41D-10 OVMax= 1.64D-06 Cycle 10 Pass 1 IDiag 1: E= -196.332643623474 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -196.332643623474 IErMin=10 ErrMin= 7.82D-08 ErrMax= 7.82D-08 EMaxC= 1.00D-01 BMatC= 7.99D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-06-0.314D-06-0.899D-05-0.133D-03 0.707D-04 0.326D-02 Coeff-Com: 0.418D-02-0.109D+00 0.292D-01 0.107D+01 Coeff: 0.353D-06-0.314D-06-0.899D-05-0.133D-03 0.707D-04 0.326D-02 Coeff: 0.418D-02-0.109D+00 0.292D-01 0.107D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.53D-07 DE=-2.42D-11 OVMax= 5.22D-07 Cycle 11 Pass 1 IDiag 1: E= -196.332643623476 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -196.332643623476 IErMin=11 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 1.58D-14 BMatP= 7.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-06 0.831D-06 0.719D-05 0.284D-04-0.762D-04-0.986D-03 Coeff-Com: 0.125D-02 0.263D-01-0.335D-01-0.282D+00 0.129D+01 Coeff: -0.196D-06 0.831D-06 0.719D-05 0.284D-04-0.762D-04-0.986D-03 Coeff: 0.125D-02 0.263D-01-0.335D-01-0.282D+00 0.129D+01 Gap= 0.671 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=3.98D-08 DE=-2.16D-12 OVMax= 5.52D-08 SCF Done: E(RHF) = -196.332643623 A.U. after 11 cycles Convg = 0.3169D-08 -V/T = 2.0006 S**2 = 0.0000 KE= 1.962202785192D+02 PE=-8.252492087473D+02 EE= 2.480466647872D+02 Leave Link 502 at Tue May 31 19:46:53 2005, MaxMem= 20971520 cpu: 2.8 (Enter /usr/local/intel/g03/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 1.80D-04 Largest core mixing into a valence orbital is 2.90D-05 Range of M.O.s used for correlation: 6 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 94 NOA= 16 NOB= 16 NVA= 78 NVB= 78 Leave Link 801 at Tue May 31 19:46:54 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l906.exe) FulOut=F Deriv=F AODrv=F NAtomX= 17 MMem= 141 MDisk= 16 MDiskD= 16 W3Min= 123552 MinDsk= 230702 NBas6D= 99 NBas2D= 5085 NTT= 4950 LW2= 2000000 MDV= 20959668 MDiskM= 2659 NBas2p= 2132 Fully direct method using O(OVN) memory. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 JobTyp=1 Pass 1: I= 1 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2575787417D-01 E2= -0.7592790884D-01 alpha-beta T2 = 0.1677267473D+00 E2= -0.5059808506D+00 beta-beta T2 = 0.2575787417D-01 E2= -0.7592790884D-01 The integrals were generated 1 times. ANorm= 0.1104193142D+01 E2 = -0.6578366683D+00 EUMP2 = -0.19699048029178D+03 Leave Link 906 at Tue May 31 19:46:57 2005, MaxMem= 20971520 cpu: 2.0 (Enter /usr/local/intel/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21404 -11.21398 -11.21180 -11.20727 -11.20727 Alpha occ. eigenvalues -- -1.07534 -1.01157 -0.91810 -0.82167 -0.78707 Alpha occ. eigenvalues -- -0.64681 -0.59513 -0.59408 -0.55050 -0.54486 Alpha occ. eigenvalues -- -0.52919 -0.49331 -0.48083 -0.46392 -0.46068 Alpha occ. eigenvalues -- -0.44036 Alpha virt. eigenvalues -- 0.23071 0.25166 0.27740 0.28201 0.30411 Alpha virt. eigenvalues -- 0.32837 0.33090 0.33251 0.34512 0.35304 Alpha virt. eigenvalues -- 0.35588 0.36800 0.39227 0.42425 0.44769 Alpha virt. eigenvalues -- 0.45580 0.69408 0.71485 0.71705 0.74641 Alpha virt. eigenvalues -- 0.75858 0.80265 0.81567 0.88529 0.91478 Alpha virt. eigenvalues -- 0.94585 0.96175 1.00825 1.05206 1.09904 Alpha virt. eigenvalues -- 1.13422 1.17113 1.17568 1.18216 1.20046 Alpha virt. eigenvalues -- 1.21015 1.21392 1.21563 1.22026 1.22783 Alpha virt. eigenvalues -- 1.23290 1.27126 1.27137 1.34690 1.57981 Alpha virt. eigenvalues -- 1.67664 1.68933 1.72484 1.74209 1.84659 Alpha virt. eigenvalues -- 1.98219 2.09158 2.09291 2.20246 2.22207 Alpha virt. eigenvalues -- 2.26252 2.29363 2.31177 2.31494 2.33415 Alpha virt. eigenvalues -- 2.40959 2.55945 2.58300 2.63851 2.66366 Alpha virt. eigenvalues -- 2.66742 2.74902 2.76845 2.77284 2.91499 Alpha virt. eigenvalues -- 2.91990 3.07755 3.14252 4.55512 4.64592 Alpha virt. eigenvalues -- 4.75282 4.84428 4.97206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089964 0.354254 0.354254 -0.057125 -0.057125 0.396057 2 C 0.354254 5.056762 -0.052345 0.343093 0.004072 -0.040944 3 C 0.354254 -0.052345 5.056762 0.004072 0.343093 -0.040944 4 C -0.057125 0.343093 0.004072 5.094220 -0.000094 -0.002833 5 C -0.057125 0.004072 0.343093 -0.000094 5.094220 -0.002833 6 H 0.396057 -0.040944 -0.040944 -0.002833 -0.002833 0.563032 7 H 0.396057 -0.040944 -0.040944 -0.002833 -0.002833 -0.031700 8 H -0.042453 0.399419 -0.003017 -0.039540 -0.000063 0.004464 9 H -0.042453 0.399419 -0.003017 -0.039540 -0.000063 -0.002843 10 H -0.042453 -0.003017 0.399419 -0.000063 -0.039540 -0.002843 11 H -0.042453 -0.003017 0.399419 -0.000063 -0.039540 0.004464 12 H 0.004354 -0.035676 -0.000088 0.394643 0.000001 -0.000058 13 H -0.003701 -0.038099 -0.000065 0.392251 -0.000001 0.002489 14 H -0.003701 -0.038099 -0.000065 0.392251 -0.000001 0.000161 15 H 0.004354 -0.000088 -0.035676 0.000001 0.394643 -0.000058 16 H -0.003701 -0.000065 -0.038099 -0.000001 0.392251 0.000161 17 H -0.003701 -0.000065 -0.038099 -0.000001 0.392251 0.002489 7 8 9 10 11 12 1 C 0.396057 -0.042453 -0.042453 -0.042453 -0.042453 0.004354 2 C -0.040944 0.399419 0.399419 -0.003017 -0.003017 -0.035676 3 C -0.040944 -0.003017 -0.003017 0.399419 0.399419 -0.000088 4 C -0.002833 -0.039540 -0.039540 -0.000063 -0.000063 0.394643 5 C -0.002833 -0.000063 -0.000063 -0.039540 -0.039540 0.000001 6 H -0.031700 0.004464 -0.002843 -0.002843 0.004464 -0.000058 7 H 0.563032 -0.002843 0.004464 0.004464 -0.002843 -0.000058 8 H -0.002843 0.560070 -0.031686 0.000204 0.002343 -0.002417 9 H 0.004464 -0.031686 0.560070 0.002343 0.000204 -0.002417 10 H 0.004464 0.000204 0.002343 0.560070 -0.031686 0.000001 11 H -0.002843 0.002343 0.000204 -0.031686 0.560070 0.000001 12 H -0.000058 -0.002417 -0.002417 0.000001 0.000001 0.536915 13 H 0.000161 0.004174 -0.002789 0.000012 -0.000001 -0.027865 14 H 0.002489 -0.002789 0.004174 -0.000001 0.000012 -0.027865 15 H -0.000058 0.000001 0.000001 -0.002417 -0.002417 0.000000 16 H 0.002489 0.000012 -0.000001 0.004174 -0.002789 0.000000 17 H 0.000161 -0.000001 0.000012 -0.002789 0.004174 0.000000 13 14 15 16 17 1 C -0.003701 -0.003701 0.004354 -0.003701 -0.003701 2 C -0.038099 -0.038099 -0.000088 -0.000065 -0.000065 3 C -0.000065 -0.000065 -0.035676 -0.038099 -0.038099 4 C 0.392251 0.392251 0.000001 -0.000001 -0.000001 5 C -0.000001 -0.000001 0.394643 0.392251 0.392251 6 H 0.002489 0.000161 -0.000058 0.000161 0.002489 7 H 0.000161 0.002489 -0.000058 0.002489 0.000161 8 H 0.004174 -0.002789 0.000001 0.000012 -0.000001 9 H -0.002789 0.004174 0.000001 -0.000001 0.000012 10 H 0.000012 -0.000001 -0.002417 0.004174 -0.002789 11 H -0.000001 0.000012 -0.002417 -0.002789 0.004174 12 H -0.027865 -0.027865 0.000000 0.000000 0.000000 13 H 0.546334 -0.029298 0.000000 0.000000 -0.000001 14 H -0.029298 0.546334 0.000000 -0.000001 0.000000 15 H 0.000000 0.000000 0.536915 -0.027865 -0.027865 16 H 0.000000 -0.000001 -0.027865 0.546334 -0.029298 17 H -0.000001 0.000000 -0.027865 -0.029298 0.546334 Mulliken atomic charges: 1 1 C -0.300426 2 C -0.304660 3 C -0.304660 4 C -0.478440 5 C -0.478440 6 H 0.151739 7 H 0.151739 8 H 0.154123 9 H 0.154123 10 H 0.154123 11 H 0.154123 12 H 0.160529 13 H 0.156400 14 H 0.156400 15 H 0.160529 16 H 0.156400 17 H 0.156400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003051 2 C 0.003586 3 C 0.003586 4 C -0.005112 5 C -0.005112 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 720.2103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0661 Tot= 0.0661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5780 YY= -36.3537 ZZ= -35.5989 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9322 YY= -0.8435 ZZ= -0.0887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1242 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4382 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.4885 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.4127 YYYY= -828.8003 ZZZZ= -120.4645 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.2447 XXZZ= -28.4711 YYZZ= -156.5540 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.846496218174D+02 E-N=-8.252492087922D+02 KE= 1.962202785192D+02 Symmetry A1 KE= 1.102314231329D+02 Symmetry A2 KE= 3.959616693112D+00 Symmetry B1 KE= 5.760162978040D+00 Symmetry B2 KE= 7.626907571517D+01 Leave Link 601 at Tue May 31 19:46:57 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue May 31 19:46:58 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) There are 38 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 29 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. 102 basis functions, 160 primitive gaussians, 105 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2901266552 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= 17 NActive= 11 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue May 31 19:46:58 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/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= 102 RedAO= T NBF= 38 14 21 29 NBsUse= 102 1.00D-06 NBFU= 38 14 21 29 Leave Link 302 at Tue May 31 19:46:58 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 31 19:46:59 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+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= -118.706863705165 Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue May 31 19:46:59 2005, MaxMem= 20971520 cpu: 0.2 (Enter /usr/local/intel/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 16561620. IEnd= 54320 IEndB= 54320 NGot= 20971520 MDV= 5457562 LenX= 5457562 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.994758795321 DIIS: error= 6.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.994758795321 IErMin= 1 ErrMin= 6.49D-02 ErrMax= 6.49D-02 EMaxC= 1.00D-01 BMatC= 3.89D-01 BMatP= 3.89D-01 IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.539 Goal= None Shift= 0.000 GapD= 0.539 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.58D-03 MaxDP=1.16D-01 OVMax= 1.48D-01 Cycle 2 Pass 1 IDiag 1: E= -118.234044652258 Delta-E= -0.239285856938 Rises=F Damp=F DIIS: error= 2.67D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -118.234044652258 IErMin= 2 ErrMin= 2.67D-02 ErrMax= 2.67D-02 EMaxC= 1.00D-01 BMatC= 6.09D-02 BMatP= 3.89D-01 IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 Coeff-Com: 0.245D+00 0.755D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.180D+00 0.820D+00 Gap= 0.644 Goal= None Shift= 0.000 RMSDP=1.94D-03 MaxDP=4.37D-02 DE=-2.39D-01 OVMax= 6.80D-02 Cycle 3 Pass 1 IDiag 1: E= -118.290552595267 Delta-E= -0.056507943009 Rises=F Damp=F DIIS: error= 1.02D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -118.290552595267 IErMin= 3 ErrMin= 1.02D-02 ErrMax= 1.02D-02 EMaxC= 1.00D-01 BMatC= 3.12D-03 BMatP= 6.09D-02 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: -0.239D-01 0.141D+00 0.883D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.215D-01 0.127D+00 0.895D+00 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=3.48D-04 MaxDP=7.61D-03 DE=-5.65D-02 OVMax= 1.37D-02 Cycle 4 Pass 1 IDiag 1: E= -118.293781164915 Delta-E= -0.003228569648 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -118.293781164915 IErMin= 4 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 3.12D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.367D-02-0.167D-01 0.230D-01 0.997D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.362D-02-0.164D-01 0.227D-01 0.997D+00 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=1.91D-03 DE=-3.23D-03 OVMax= 2.93D-03 Cycle 5 Pass 1 IDiag 1: E= -118.293859209557 Delta-E= -0.000078044641 Rises=F Damp=F DIIS: error= 3.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -118.293859209557 IErMin= 5 ErrMin= 3.99D-04 ErrMax= 3.99D-04 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 4.99D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.99D-03 Coeff-Com: 0.181D-02-0.149D-01-0.779D-01 0.791D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.180D-02-0.148D-01-0.776D-01 0.788D-01 0.101D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=4.39D-04 DE=-7.80D-05 OVMax= 8.82D-04 Cycle 6 Pass 1 IDiag 1: E= -118.293867715325 Delta-E= -0.000008505769 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -118.293867715325 IErMin= 6 ErrMin= 6.51D-05 ErrMax= 6.51D-05 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.123D-02-0.102D-01-0.442D-01 0.985D-01 0.957D+00 Coeff: 0.398D-03-0.123D-02-0.102D-01-0.442D-01 0.985D-01 0.957D+00 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=1.28D-04 DE=-8.51D-06 OVMax= 1.90D-04 Cycle 7 Pass 1 IDiag 1: E= -118.293867994136 Delta-E= -0.000000278811 Rises=F Damp=F DIIS: error= 6.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -118.293867994136 IErMin= 7 ErrMin= 6.03D-06 ErrMax= 6.03D-06 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.404D-03 0.260D-02-0.677D-03-0.301D-01-0.543D-01 Coeff-Com: 0.108D+01 Coeff: -0.575D-04 0.404D-03 0.260D-02-0.677D-03-0.301D-01-0.543D-01 Coeff: 0.108D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.17D-05 DE=-2.79D-07 OVMax= 3.39D-05 Cycle 8 Pass 1 IDiag 1: E= -118.293868000186 Delta-E= -0.000000006050 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -118.293868000186 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 9.79D-11 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-05-0.117D-04-0.142D-04 0.120D-02 0.196D-02-0.231D-01 Coeff-Com: -0.141D+00 0.116D+01 Coeff: -0.488D-05-0.117D-04-0.142D-04 0.120D-02 0.196D-02-0.231D-01 Coeff: -0.141D+00 0.116D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=4.55D-06 DE=-6.05D-09 OVMax= 6.68D-06 Cycle 9 Pass 1 IDiag 1: E= -118.293868000411 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -118.293868000411 IErMin= 9 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 9.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-05-0.754D-05-0.583D-04-0.236D-03 0.538D-03 0.557D-02 Coeff-Com: -0.817D-02-0.179D+00 0.118D+01 Coeff: 0.182D-05-0.754D-05-0.583D-04-0.236D-03 0.538D-03 0.557D-02 Coeff: -0.817D-02-0.179D+00 0.118D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=6.46D-07 DE=-2.25D-10 OVMax= 1.04D-06 Cycle 10 Pass 1 IDiag 1: E= -118.293868000419 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -118.293868000419 IErMin=10 ErrMin= 5.83D-08 ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 2.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-06 0.290D-05 0.202D-04 0.324D-04-0.226D-03-0.104D-02 Coeff-Com: 0.708D-02 0.194D-01-0.376D+00 0.135D+01 Coeff: -0.415D-06 0.290D-05 0.202D-04 0.324D-04-0.226D-03-0.104D-02 Coeff: 0.708D-02 0.194D-01-0.376D+00 0.135D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=1.12D-07 DE=-7.45D-12 OVMax= 3.40D-07 SCF Done: E(RHF) = -118.293868000 A.U. after 10 cycles Convg = 0.9988D-08 -V/T = 2.0013 S**2 = 0.0000 KE= 1.181436631285D+02 PE=-4.390504283626D+02 EE= 1.203227705785D+02 Leave Link 502 at Tue May 31 19:47:03 2005, MaxMem= 20971520 cpu: 3.2 (Enter /usr/local/intel/g03/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 1.13D-04 Largest core mixing into a valence orbital is 3.52D-05 Range of M.O.s used for correlation: 4 102 NBasis= 102 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 99 NOA= 10 NOB= 10 NVA= 89 NVB= 89 **** Warning!!: The largest alpha MO coefficient is 0.10019438D+02 Leave Link 801 at Tue May 31 19:47:03 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l804.exe) Closed-shell transformation, MDV= 20971520 ITran=7 ISComp=2. Estimate disk for full transformation 71293920 words. Semi-Direct transformation. ModeAB= 4 MOrb= 99 LenV= 20639752 LASXX= 5087124 LTotXX= 7108389 LenRXX= 8279895 LTotAB= 1171506 MaxLAS= 11404800 LenRXY= 0 NonZer= 11345754 LenScr= 18017280 LnRSAI= 22581504 LnScr1= 35911680 LExtra= 0 Total= 84790359 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 1 JobTyp=0 Pass 1: I= 1 to 99. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1759613923D-01 E2= -0.5070293145D-01 alpha-beta T2 = 0.1203722458D+00 E2= -0.3692789691D+00 beta-beta T2 = 0.1759613923D-01 E2= -0.5070293145D-01 ANorm= 0.1074971871D+01 E2= -0.4706848320D+00 EUMP2= -0.11876455283241D+03 Leave Link 804 at Tue May 31 19:47:23 2005, MaxMem= 20971520 cpu: 19.1 (Enter /usr/local/intel/g03/l913.exe) CIDS: MDV= 20971520. Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20967395 20969195 1 900 19992 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20968695 20969495 1 400 19991 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20968506 20969474 1 484 19990 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20967831 20969399 1 784 19989 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911542 20946406 1 65370 19992 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921134 20956774 1 35640 19991 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918101 20955421 1 41052 19990 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917522 20951026 1 58632 19989 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912432 20947296 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20922024 20957664 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918991 20956311 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918412 20951916 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20967979 20969779 1 900 19988 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969279 20970079 1 400 19987 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969090 20970058 1 484 19986 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968415 20969983 1 784 19985 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912228 20947092 1 65370 19988 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921820 20957460 1 35640 19987 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918787 20956107 1 41052 19986 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918208 20951712 1 58632 19985 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 MP4(R+Q)= 0.90981359D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.5335393D-01 conv= 1.00D-05. RLE energy= -0.5048108340 E3= -0.41001496D-01 EUMP3= -0.11880555433D+03 E4(DQ)= -0.28890390D-02 UMP4(DQ)= -0.11880844337D+03 E4(SDQ)= -0.55371013D-02 UMP4(SDQ)= -0.11881109143D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.50250388 E(CORR)= -118.79637188 NORM(A)= 0.10877649D+01 Iteration Nr. 2 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20968031 20969831 1 900 19990 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969331 20970131 1 400 19989 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969142 20970110 1 484 19988 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968467 20970035 1 784 19987 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911720 20946584 1 65370 19986 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921312 20956952 1 35640 19985 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918279 20955599 1 41052 19984 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917700 20951204 1 58632 19983 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Norm of the A-vectors is 2.0931990D-01 conv= 1.00D-05. RLE energy= -0.5169434886 DE(Corr)= -0.51450025 E(CORR)= -118.80836825 Delta=-1.20D-02 NORM(A)= 0.10933064D+01 Iteration Nr. 3 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20968031 20969831 1 900 19990 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969331 20970131 1 400 19989 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969142 20970110 1 484 19988 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968467 20970035 1 784 19987 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911720 20946584 1 65370 19986 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921312 20956952 1 35640 19985 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918279 20955599 1 41052 19984 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917700 20951204 1 58632 19983 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Norm of the A-vectors is 6.1682153D-02 conv= 1.00D-05. RLE energy= -0.5174840487 DE(Corr)= -0.51685945 E(CORR)= -118.81072745 Delta=-2.36D-03 NORM(A)= 0.10941277D+01 Iteration Nr. 4 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20968031 20969831 1 900 19990 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969331 20970131 1 400 19989 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969142 20970110 1 484 19988 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968467 20970035 1 784 19987 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911720 20946584 1 65370 19986 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921312 20956952 1 35640 19985 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918279 20955599 1 41052 19984 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917700 20951204 1 58632 19983 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Norm of the A-vectors is 1.4637827D-02 conv= 1.00D-05. RLE energy= -0.5176243237 DE(Corr)= -0.51756505 E(CORR)= -118.81143305 Delta=-7.06D-04 NORM(A)= 0.10942627D+01 Iteration Nr. 5 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20968031 20969831 1 900 19990 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969331 20970131 1 400 19989 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969142 20970110 1 484 19988 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968467 20970035 1 784 19987 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911720 20946584 1 65370 19986 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921312 20956952 1 35640 19985 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918279 20955599 1 41052 19984 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917700 20951204 1 58632 19983 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Norm of the A-vectors is 3.8031278D-03 conv= 1.00D-05. RLE energy= -0.5176251231 DE(Corr)= -0.51761794 E(CORR)= -118.81148594 Delta=-5.29D-05 NORM(A)= 0.10942683D+01 Iteration Nr. 6 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20968031 20969831 1 900 19990 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969331 20970131 1 400 19989 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969142 20970110 1 484 19988 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968467 20970035 1 784 19987 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911720 20946584 1 65370 19986 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921312 20956952 1 35640 19985 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918279 20955599 1 41052 19984 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917700 20951204 1 58632 19983 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Norm of the A-vectors is 1.0208135D-03 conv= 1.00D-05. RLE energy= -0.5176171145 DE(Corr)= -0.51762125 E(CORR)= -118.81148925 Delta=-3.32D-06 NORM(A)= 0.10942643D+01 Iteration Nr. 7 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20968031 20969831 1 900 19990 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969331 20970131 1 400 19989 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969142 20970110 1 484 19988 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968467 20970035 1 784 19987 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911720 20946584 1 65370 19986 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921312 20956952 1 35640 19985 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918279 20955599 1 41052 19984 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917700 20951204 1 58632 19983 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Norm of the A-vectors is 2.8776564D-04 conv= 1.00D-05. RLE energy= -0.5176207953 DE(Corr)= -0.51762080 E(CORR)= -118.81148880 Delta= 4.55D-07 NORM(A)= 0.10942649D+01 Iteration Nr. 8 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20968031 20969831 1 900 19990 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969331 20970131 1 400 19989 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969142 20970110 1 484 19988 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968467 20970035 1 784 19987 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911720 20946584 1 65370 19986 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921312 20956952 1 35640 19985 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918279 20955599 1 41052 19984 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917700 20951204 1 58632 19983 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Norm of the A-vectors is 7.9480476D-05 conv= 1.00D-05. RLE energy= -0.5176207097 DE(Corr)= -0.51762076 E(CORR)= -118.81148876 Delta= 3.97D-08 NORM(A)= 0.10942649D+01 Iteration Nr. 9 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20968031 20969831 1 900 19990 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969331 20970131 1 400 19989 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969142 20970110 1 484 19988 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968467 20970035 1 784 19987 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911720 20946584 1 65370 19986 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921312 20956952 1 35640 19985 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918279 20955599 1 41052 19984 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917700 20951204 1 58632 19983 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Norm of the A-vectors is 2.4679457D-05 conv= 1.00D-05. RLE energy= -0.5176209099 DE(Corr)= -0.51762090 E(CORR)= -118.81148890 Delta=-1.43D-07 NORM(A)= 0.10942650D+01 Iteration Nr. 10 ********************** Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19993 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19992 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19991 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19990 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 900 900 20968031 20969831 1 900 19990 0 0 1 900 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 900 Bncmpl (in-Core) ... ISDat: 0 0 0 0 400 400 20969331 20970131 1 400 19989 0 0 1 400 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 400 Bncmpl (in-Core) ... ISDat: 0 0 0 0 484 484 20969142 20970110 1 484 19988 0 0 1 484 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 484 Bncmpl (in-Core) ... ISDat: 0 0 0 0 784 784 20968467 20970035 1 784 19987 0 0 1 784 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 784 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20912178 20947042 1 65370 19990 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921770 20957410 1 35640 19989 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918737 20956057 1 41052 19988 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20918158 20951662 1 58632 19987 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Bncmpl (in-Core) ... ISDat: 0 0 0 0 65370 65370 20911720 20946584 1 65370 19986 0 0 1 65370 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 65370 Bncmpl (in-Core) ... ISDat: 0 0 0 0 35640 35640 20921312 20956952 1 35640 19985 0 0 1 35640 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 35640 Bncmpl (in-Core) ... ISDat: 0 0 0 0 41052 41052 20918279 20955599 1 41052 19984 0 0 1 41052 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 41052 Bncmpl (in-Core) ... ISDat: 0 0 0 0 58632 58632 20917700 20951204 1 58632 19983 0 0 1 58632 1 0 1 -1 0 0 0 0 4294967296 at in-Core output step ... nzdat= 58632 Norm of the A-vectors is 8.1539408D-06 conv= 1.00D-05. RLE energy= -0.5176209766 DE(Corr)= -0.51762095 E(CORR)= -118.81148895 Delta=-4.98D-08 NORM(A)= 0.10942651D+01 Largest amplitude= 2.02D-02 Time for triples= 68.54 seconds. T4(CCSD)= -0.16080833D-01 T5(CCSD)= 0.36469973D-03 CCSD(T)= -0.11882720509D+03 Leave Link 913 at Tue May 31 19:48:57 2005, MaxMem= 20971520 cpu: 91.9 (Enter /usr/local/intel/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21673 -11.21235 -11.21230 -1.05010 -0.92250 Alpha occ. eigenvalues -- -0.80062 -0.62581 -0.59297 -0.54828 -0.53249 Alpha occ. eigenvalues -- -0.47289 -0.47227 -0.47130 Alpha virt. eigenvalues -- 0.15598 0.19506 0.19779 0.20105 0.23205 Alpha virt. eigenvalues -- 0.25135 0.25747 0.27473 0.34832 0.41175 Alpha virt. eigenvalues -- 0.43456 0.43992 0.48695 0.49897 0.50134 Alpha virt. eigenvalues -- 0.55961 0.60689 0.75508 0.78767 0.80731 Alpha virt. eigenvalues -- 0.80813 0.81556 0.82326 0.82431 0.83080 Alpha virt. eigenvalues -- 0.83600 0.86371 0.93975 1.08688 1.14519 Alpha virt. eigenvalues -- 1.19351 1.22335 1.40674 1.50976 1.52262 Alpha virt. eigenvalues -- 1.62841 1.71080 1.72210 1.73748 1.74158 Alpha virt. eigenvalues -- 1.75396 1.75761 1.76557 1.77809 1.86767 Alpha virt. eigenvalues -- 1.96882 1.97030 1.97616 2.00442 2.05971 Alpha virt. eigenvalues -- 2.06687 2.17369 2.29461 2.29580 2.32911 Alpha virt. eigenvalues -- 2.35335 2.43874 2.50481 2.57693 2.62838 Alpha virt. eigenvalues -- 2.67675 2.69120 2.70929 2.77157 2.78322 Alpha virt. eigenvalues -- 2.79942 2.84224 2.85143 2.92117 2.94338 Alpha virt. eigenvalues -- 2.95185 2.99255 3.03141 3.03687 3.05942 Alpha virt. eigenvalues -- 3.16857 3.20488 3.41468 3.66355 4.18092 Alpha virt. eigenvalues -- 4.18491 4.21266 4.23134 4.25372 4.52791 Alpha virt. eigenvalues -- 4.72205 25.01359 25.09556 25.09575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895466 0.354117 0.354117 -0.032658 -0.032658 0.417052 2 C 0.354117 4.804548 -0.073690 0.414011 0.006795 -0.040253 3 C 0.354117 -0.073690 4.804548 0.006795 0.414011 -0.040253 4 H -0.032658 0.414011 0.006795 0.579647 -0.000273 -0.004222 5 H -0.032658 0.006795 0.414011 -0.000273 0.579647 -0.004222 6 H 0.417052 -0.040253 -0.040253 -0.004222 -0.004222 0.613241 7 H 0.417052 -0.040253 -0.040253 -0.004222 -0.004222 -0.032600 8 H -0.041224 0.413883 -0.004097 -0.024919 -0.000152 0.008053 9 H -0.041224 0.413883 -0.004097 -0.024919 -0.000152 -0.006037 10 H -0.041224 -0.004097 0.413883 -0.000152 -0.024919 -0.006037 11 H -0.041224 -0.004097 0.413883 -0.000152 -0.024919 0.008053 7 8 9 10 11 1 C 0.417052 -0.041224 -0.041224 -0.041224 -0.041224 2 C -0.040253 0.413883 0.413883 -0.004097 -0.004097 3 C -0.040253 -0.004097 -0.004097 0.413883 0.413883 4 H -0.004222 -0.024919 -0.024919 -0.000152 -0.000152 5 H -0.004222 -0.000152 -0.000152 -0.024919 -0.024919 6 H -0.032600 0.008053 -0.006037 -0.006037 0.008053 7 H 0.613241 -0.006037 0.008053 0.008053 -0.006037 8 H -0.006037 0.596562 -0.030755 -0.000442 0.003950 9 H 0.008053 -0.030755 0.596562 0.003950 -0.000442 10 H 0.008053 -0.000442 0.003950 0.596562 -0.030755 11 H -0.006037 0.003950 -0.000442 -0.030755 0.596562 Mulliken atomic charges: 1 1 C -0.207593 2 C -0.244848 3 C -0.244848 4 H 0.091062 5 H 0.091062 6 H 0.087224 7 H 0.087224 8 H 0.085179 9 H 0.085179 10 H 0.085179 11 H 0.085179 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033145 2 C 0.016573 3 C 0.016573 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 235.2432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0388 Tot= 0.0388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6322 YY= -22.5493 ZZ= -22.1112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4654 YY= -0.4517 ZZ= -0.0136 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 18.1537 XYY= 0.0000 XXY= 0.0000 XXZ= 5.4212 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.0823 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.3812 YYYY= -206.0906 ZZZZ= -81.7367 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.1329 XXZZ= -18.4360 YYZZ= -48.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.229012665520D+01 E-N=-4.390504292629D+02 KE= 1.181436631285D+02 Symmetry A1 KE= 7.321383851160D+01 Symmetry A2 KE= 1.999373104847D+00 Symmetry B1 KE= 3.819189376272D+00 Symmetry B2 KE= 3.911126213580D+01 Leave Link 601 at Tue May 31 19:48:57 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue May 31 19:48:57 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 25 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 18 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. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2901266552 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= 17 NActive= 11 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue May 31 19:48:57 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/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= 61 RedAO= T NBF= 25 7 11 18 NBsUse= 61 1.00D-06 NBFU= 25 7 11 18 Leave Link 302 at Tue May 31 19:48:58 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 31 19:48:58 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= -118.668228125479 Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue May 31 19:48:59 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 2366154. IEnd= 30011 IEndB= 30011 NGot= 20971520 MDV= 19173032 LenX= 19173032 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.978878748951 DIIS: error= 6.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.978878748951 IErMin= 1 ErrMin= 6.71D-02 ErrMax= 6.71D-02 EMaxC= 1.00D-01 BMatC= 3.19D-01 BMatP= 3.19D-01 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.619 Goal= None Shift= 0.000 GapD= 0.619 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.97D-03 MaxDP=1.28D-01 OVMax= 1.45D-01 Cycle 2 Pass 1 IDiag 1: E= -118.211190173210 Delta-E= -0.232311424259 Rises=F Damp=F DIIS: error= 2.64D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -118.211190173210 IErMin= 2 ErrMin= 2.64D-02 ErrMax= 2.64D-02 EMaxC= 1.00D-01 BMatC= 5.35D-02 BMatP= 3.19D-01 IDIUse=3 WtCom= 7.36D-01 WtEn= 2.64D-01 Coeff-Com: 0.254D+00 0.746D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.187D+00 0.813D+00 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=3.59D-03 MaxDP=3.67D-02 DE=-2.32D-01 OVMax= 5.86D-02 Cycle 3 Pass 1 IDiag 1: E= -118.259570756532 Delta-E= -0.048380583322 Rises=F Damp=F DIIS: error= 4.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -118.259570756532 IErMin= 3 ErrMin= 4.73D-03 ErrMax= 4.73D-03 EMaxC= 1.00D-01 BMatC= 1.80D-03 BMatP= 5.35D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 Coeff-Com: -0.256D-01 0.109D+00 0.917D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.244D-01 0.104D+00 0.921D+00 Gap= 0.700 Goal= None Shift= 0.000 RMSDP=5.94D-04 MaxDP=9.26D-03 DE=-4.84D-02 OVMax= 1.06D-02 Cycle 4 Pass 1 IDiag 1: E= -118.261521486141 Delta-E= -0.001950729609 Rises=F Damp=F DIIS: error= 8.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -118.261521486141 IErMin= 4 ErrMin= 8.44D-04 ErrMax= 8.44D-04 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 1.80D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03 Coeff-Com: -0.224D-02-0.108D-01 0.120D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.222D-02-0.107D-01 0.119D-01 0.100D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.44D-03 DE=-1.95D-03 OVMax= 1.86D-03 Cycle 5 Pass 1 IDiag 1: E= -118.261554802948 Delta-E= -0.000033316807 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -118.261554802948 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 2.26D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.199D-02-0.110D-01-0.771D-01 0.996D-01 0.987D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.199D-02-0.110D-01-0.769D-01 0.994D-01 0.987D+00 Gap= 0.701 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=4.34D-04 DE=-3.33D-05 OVMax= 5.35D-04 Cycle 6 Pass 1 IDiag 1: E= -118.261558485010 Delta-E= -0.000003682062 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -118.261558485010 IErMin= 6 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.786D-03-0.801D-02-0.359D-01 0.829D-01 0.961D+00 Coeff: 0.291D-03-0.786D-03-0.801D-02-0.359D-01 0.829D-01 0.961D+00 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=8.64D-05 DE=-3.68D-06 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 1: E= -118.261558583908 Delta-E= -0.000000098898 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -118.261558583908 IErMin= 7 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 9.66D-10 BMatP= 5.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-04 0.322D-03 0.269D-02 0.118D-02-0.314D-01-0.123D+00 Coeff-Com: 0.115D+01 Coeff: -0.700D-04 0.322D-03 0.269D-02 0.118D-02-0.314D-01-0.123D+00 Coeff: 0.115D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=1.70D-05 DE=-9.89D-08 OVMax= 2.20D-05 Cycle 8 Pass 1 IDiag 1: E= -118.261558586052 Delta-E= -0.000000002144 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -118.261558586052 IErMin= 8 ErrMin= 5.52D-07 ErrMax= 5.52D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 9.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-05-0.182D-04-0.117D-03 0.560D-03 0.219D-02-0.906D-02 Coeff-Com: -0.109D+00 0.112D+01 Coeff: 0.190D-05-0.182D-04-0.117D-03 0.560D-03 0.219D-02-0.906D-02 Coeff: -0.109D+00 0.112D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=2.57D-06 DE=-2.14D-09 OVMax= 3.19D-06 Cycle 9 Pass 1 IDiag 1: E= -118.261558586102 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -118.261558586102 IErMin= 9 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-05-0.561D-05-0.538D-04-0.230D-03 0.510D-03 0.682D-02 Coeff-Com: -0.688D-02-0.330D+00 0.133D+01 Coeff: 0.161D-05-0.561D-05-0.538D-04-0.230D-03 0.510D-03 0.682D-02 Coeff: -0.688D-02-0.330D+00 0.133D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=5.63D-07 DE=-4.99D-11 OVMax= 7.90D-07 Cycle 10 Pass 1 IDiag 1: E= -118.261558586105 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -118.261558586105 IErMin=10 ErrMin= 2.74D-08 ErrMax= 2.74D-08 EMaxC= 1.00D-01 BMatC= 2.57D-14 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-06 0.233D-05 0.202D-04 0.564D-04-0.225D-03-0.187D-02 Coeff-Com: 0.484D-02 0.751D-01-0.412D+00 0.133D+01 Coeff: -0.555D-06 0.233D-05 0.202D-04 0.564D-04-0.225D-03-0.187D-02 Coeff: 0.484D-02 0.751D-01-0.412D+00 0.133D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=8.04D-09 MaxDP=8.53D-08 DE=-3.41D-12 OVMax= 1.39D-07 SCF Done: E(RHF) = -118.261558586 A.U. after 10 cycles Convg = 0.8038D-08 -V/T = 2.0013 S**2 = 0.0000 KE= 1.181091995721D+02 PE=-4.389607388892D+02 EE= 1.202998540758D+02 Leave Link 502 at Tue May 31 19:48:59 2005, MaxMem= 20971520 cpu: 0.5 (Enter /usr/local/intel/g03/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 1.78D-04 Largest core mixing into a valence orbital is 2.87D-05 Range of M.O.s used for correlation: 4 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 58 NOA= 10 NOB= 10 NVA= 48 NVB= 48 Leave Link 801 at Tue May 31 19:49:00 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l906.exe) FulOut=F Deriv=F AODrv=F NAtomX= 11 MMem= 570 MDisk= 10 MDiskD= 10 W3Min= 29280 MinDsk= 104699 NBas6D= 61 NBas2D= 1972 NTT= 1891 LW2= 2000000 MDV= 20966749 MDiskM= 4318 NBas2p= 949 Fully in-core method, ICMem= 9979979. IMap= 1 2 3 4 5 6 7 8 9 10 JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Compute canonical integrals, IntTyp= 4. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1503924374D-01 E2= -0.4446907439D-01 alpha-beta T2 = 0.1026622918D+00 E2= -0.3081958312D+00 beta-beta T2 = 0.1503924374D-01 E2= -0.4446907439D-01 The integrals were generated 1 times. ANorm= 0.1064302955D+01 E2 = -0.3971339800D+00 EUMP2 = -0.11865869256608D+03 Leave Link 906 at Tue May 31 19:49:01 2005, MaxMem= 20971520 cpu: 0.8 (Enter /usr/local/intel/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21686 -11.21262 -11.21257 -1.04946 -0.92178 Alpha occ. eigenvalues -- -0.79988 -0.62529 -0.59248 -0.54792 -0.53225 Alpha occ. eigenvalues -- -0.47224 -0.47187 -0.47071 Alpha virt. eigenvalues -- 0.23080 0.29680 0.29781 0.29955 0.31411 Alpha virt. eigenvalues -- 0.33948 0.34961 0.35433 0.38797 0.43775 Alpha virt. eigenvalues -- 0.71637 0.71940 0.74755 0.75956 0.77718 Alpha virt. eigenvalues -- 0.93145 0.96069 0.96955 1.02821 1.15078 Alpha virt. eigenvalues -- 1.15476 1.16672 1.19717 1.20946 1.22896 Alpha virt. eigenvalues -- 1.23536 1.25029 1.25792 1.65016 1.72721 Alpha virt. eigenvalues -- 1.75091 1.80717 2.03210 2.22071 2.23464 Alpha virt. eigenvalues -- 2.29338 2.37858 2.39677 2.56844 2.58415 Alpha virt. eigenvalues -- 2.67913 2.71545 2.74485 2.91344 3.01971 Alpha virt. eigenvalues -- 4.56300 4.70877 4.88721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048905 0.340184 0.340184 -0.033703 -0.033703 0.401022 2 C 0.340184 5.105973 -0.059158 0.391988 0.003949 -0.041642 3 C 0.340184 -0.059158 5.105973 0.003949 0.391988 -0.041642 4 H -0.033703 0.391988 0.003949 0.536555 -0.000078 -0.002238 5 H -0.033703 0.003949 0.391988 -0.000078 0.536555 -0.002238 6 H 0.401022 -0.041642 -0.041642 -0.002238 -0.002238 0.561206 7 H 0.401022 -0.041642 -0.041642 -0.002238 -0.002238 -0.032065 8 H -0.040670 0.390580 -0.003147 -0.025440 -0.000075 0.004487 9 H -0.040670 0.390580 -0.003147 -0.025440 -0.000075 -0.003253 10 H -0.040670 -0.003147 0.390580 -0.000075 -0.025440 -0.003253 11 H -0.040670 -0.003147 0.390580 -0.000075 -0.025440 0.004487 7 8 9 10 11 1 C 0.401022 -0.040670 -0.040670 -0.040670 -0.040670 2 C -0.041642 0.390580 0.390580 -0.003147 -0.003147 3 C -0.041642 -0.003147 -0.003147 0.390580 0.390580 4 H -0.002238 -0.025440 -0.025440 -0.000075 -0.000075 5 H -0.002238 -0.000075 -0.000075 -0.025440 -0.025440 6 H -0.032065 0.004487 -0.003253 -0.003253 0.004487 7 H 0.561206 -0.003253 0.004487 0.004487 -0.003253 8 H -0.003253 0.549035 -0.031308 0.000059 0.003125 9 H 0.004487 -0.031308 0.549035 0.003125 0.000059 10 H 0.004487 0.000059 0.003125 0.549035 -0.031308 11 H -0.003253 0.003125 0.000059 -0.031308 0.549035 Mulliken atomic charges: 1 1 C -0.301233 2 C -0.474518 3 C -0.474518 4 H 0.156795 5 H 0.156795 6 H 0.155128 7 H 0.155128 8 H 0.156606 9 H 0.156606 10 H 0.156606 11 H 0.156606 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009024 2 C -0.004512 3 C -0.004512 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 235.0496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0310 Tot= 0.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5899 YY= -22.4342 ZZ= -22.0082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4209 YY= -0.4235 ZZ= 0.0026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 18.0243 XYY= 0.0000 XXY= 0.0000 XXZ= 5.4251 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.9262 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.3399 YYYY= -204.0094 ZZZZ= -79.9198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.4963 XXZZ= -18.1990 YYZZ= -48.2045 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.229012665520D+01 E-N=-4.389607390116D+02 KE= 1.181091995721D+02 Symmetry A1 KE= 7.318939300040D+01 Symmetry A2 KE= 1.999921280092D+00 Symmetry B1 KE= 3.821119483690D+00 Symmetry B2 KE= 3.909876580792D+01 Leave Link 601 at Tue May 31 19:49:01 2005, MaxMem= 20971520 cpu: 0.0 (Enter /usr/local/intel/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -118.658692566085 ONIOM: gridpoint 2 method: high system: model energy: -118.827205085749 ONIOM: gridpoint 3 method: low system: real energy: -196.990480291784 ONIOM: extrapolated energy = -197.158992811449 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue May 31 19:49:01 2005, MaxMem= 20971520 cpu: 0.1 (Enter /usr/local/intel/g03/l9999.exe) 1\1\GINC-HPC04\SP\ONIOM(CCSD(T)-FC/6-311G(d,p):MP2-FC/6-31G(d))\ \C5H1 2\HPC\31-May-2005\0\\#P ONIOM(CCSD(T)/6-311G(D,P):MP2/6-31G(D))\\2-lay er ONIOM for Pentane\\0,1\C,0,0.,0.,0.3192723862\C,0,0.,-1.2818182546, -0.5348959498\C,0,0.,1.2818182546,-0.5348959498\C,0,0.,-2.5555028162,0 .3321642289\C,0,0.,2.5555028162,0.3321642289\H,0,0.8745495018,0.,0.964 1548433\H,0,-0.8745495018,0.,0.9641548433\H,0,-0.8740916022,-1.2821741 552,-1.1789425334\H,0,0.8740916022,-1.2821741552,-1.1789425334\H,0,0.8 740916022,1.2821741552,-1.1789425334\H,0,-0.8740916022,1.2821741552,-1 .1789425334\H,0,0.,-3.4479297459,-0.2839713262\H,0,0.87850336,-2.58326 71197,0.968137358\H,0,-0.87850336,-2.5832671197,0.968137358\H,0,0.,3.4 479297459,-0.2839713262\H,0,-0.87850336,2.5832671197,0.968137358\H,0,0 .87850336,2.5832671197,0.968137358\\Version=IA32L-G03RevC.02\State=1-A 1\HF=-118.2615586\MP2=-118.6586926\MP3=-118.8055543\RMSD=8.038e-09\PG= C02V [C2(C1),SGV(C4H2),SGV'(H2),X(H8)]\\@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 2 minutes 10.4 seconds. File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue May 31 19:49:02 2005.