Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2480039.cx1/Gau-21354.inp -scrdir=/tmp/pbs.2480039.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 21355. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 15-Apr-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_essai1.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------- #p opt oniom(b3lyp/3-21g:hf/3-21g) ---------------------------------- 1/18=20,38=1,52=2/1,3; 2/9=110,17=6,18=5,40=1/2; 1/18=20,38=1,52=2,53=3172/20; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5,94=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,33=-1/1,2,3,16; 1/18=20,52=2,53=2032/20; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,94=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,33=-1/1,2,3,16; 1/18=20,52=2,53=1022/20; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5,94=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,33=-1/1,2,3,16; 1/18=20,52=2,53=3015/20; 7/9=1,44=-1/16; 1/18=20,52=2/3(2); 2/9=110/2; 99//99; 2/9=110/2; 1/18=20,52=2,53=3173/20; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,94=1/2; 7/7=1,33=-1/1,2,3,16; 1/18=20,52=2,53=2033/20; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,94=2/2; 7/7=1,33=-1/1,2,3,16; 1/18=20,52=2,53=1023/20; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,94=2/2; 7/7=1,33=-1/1,2,3,16; 1/18=20,52=2,53=3015/20; 7/9=1,44=-1/16; 1/18=20,52=2/3(-18); 2/9=110/2; 99//99; Leave Link 1 at Wed Apr 15 15:37:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ------------- oniom essai 1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 2 for high level calculation on model system. Charge = 0 Multiplicity = 2 for low level calculation on model system. C 0 -1.85801 0.8006 0. L H 6 0. 0. C 0 -0.46285 0.8006 0. L C 0 0.23469 2.00835 0. L H 4 0. 0. C 0 -0.46296 3.21686 -0.0012 H C 0 -1.85779 3.21679 -0.00168 H C 0 -2.55551 2.0573 0.33773 H H 0 -2.40777 -0.15171 0.00045 L H 0 0.08666 -0.15191 0.00132 L H 0 1.33437 2.00843 0.00063 L H 0 0.08724 4.16901 -0.00126 L H 4 0. 0. H 0 -2.408 4.13115 0.26418 H H 0 -3.65511 2.05753 0.33747 L H 6 0. 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 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 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Wed Apr 15 15:37:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.4764 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.0998 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.1917 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0577 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,11) 112.4557 estimate D2E/DX2 ! ! A16 A(1,6,5) 114.55 estimate D2E/DX2 ! ! A17 A(1,6,12) 118.1997 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -15.0423 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 164.8786 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 29.6976 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9819 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -165.3812 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -15.097 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 16.2818 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 163.7318 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -163.6876 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -16.2376 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -30.3036 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.9696 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 30.2613 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 15 15:37:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858006 0.800604 0.000000 2 6 0 -0.462846 0.800604 0.000000 3 6 0 0.234692 2.008355 0.000000 4 6 0 -0.462962 3.216864 -0.001199 5 6 0 -1.857787 3.216786 -0.001678 6 6 0 -2.555507 2.057303 0.337727 7 1 0 -2.407765 -0.151713 0.000450 8 1 0 0.086662 -0.151909 0.001315 9 1 0 1.334372 2.008435 0.000634 10 1 0 0.087238 4.169007 -0.001258 11 1 0 -2.407998 4.131149 0.264182 12 1 0 -3.655111 2.057532 0.337471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.476435 2.464261 2.810990 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.385973 3.865998 3.399979 2.165527 1.099761 12 H 2.218860 3.447363 3.904724 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.239494 0.000000 8 H 3.460469 2.494427 0.000000 9 H 3.904764 4.320860 2.494768 0.000000 10 H 3.399751 4.989355 4.320917 2.494678 0.000000 11 H 2.080386 4.290974 4.963569 4.310534 2.509600 12 H 1.099604 2.559339 4.358382 5.001081 4.310248 11 12 11 H 0.000000 12 H 2.420857 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097091 1.395633 -0.100550 2 6 0 -1.255552 0.625181 0.003585 3 6 0 -1.166803 -0.766168 0.042203 4 6 0 0.080770 -1.387719 -0.024520 5 6 0 1.238877 -0.617402 -0.129107 6 6 0 1.200165 0.744710 0.170162 7 1 0 -0.167249 2.492593 -0.130532 8 1 0 -2.238528 1.115282 0.056516 9 1 0 -2.079827 -1.373493 0.124914 10 1 0 0.150493 -2.484765 0.005887 11 1 0 2.219593 -1.066774 0.084748 12 1 0 2.113322 1.351747 0.087829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6899220 5.5644531 2.8368066 Leave Link 202 at Wed Apr 15 15:37:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l120.exe) ONIOM: Cut between C /H 1 and C 6 factor= 0.723886 0.723886 ONIOM: Cut between C /H 3 and C 4 factor= 0.723886 0.723886 ONIOM: Cut between H /H 10 and C 4 factor= 1.000000 1.000000 ONIOM: Cut between H /H 12 and C 6 factor= 1.000000 1.000000 ONIOM: saving gridpoint 17 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Wed Apr 15 15:37:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.0394552025 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:37:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Wed Apr 15 15:37:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:37:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -229.784589815202 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Leave Link 401 at Wed Apr 15 15:37:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 5874261. IEnd= 33167 IEndB= 33167 NGot= 157286400 MDV= 152383550 LenX= 152383550 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -229.148163706188 DIIS: error= 6.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -229.148163706188 IErMin= 1 ErrMin= 6.26D-02 ErrMax= 6.26D-02 EMaxC= 1.00D-01 BMatC= 1.07D+00 BMatP= 1.07D+00 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.468 Goal= None Shift= 0.000 Gap= 0.468 Goal= None Shift= 0.000 GapD= 0.468 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.89D-03 MaxDP=7.34D-02 OVMax= 1.08D-01 Cycle 2 Pass 1 IDiag 1: E= -229.358787581715 Delta-E= -0.210623875527 Rises=F Damp=F DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -229.358787581715 IErMin= 2 ErrMin= 1.77D-02 ErrMax= 1.77D-02 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.07D+00 IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 Coeff-Com: 0.188D+00 0.812D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.155D+00 0.845D+00 Gap= 0.465 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=3.92D-03 MaxDP=2.10D-02 DE=-2.11D-01 OVMax= 3.31D-02 Cycle 3 Pass 1 IDiag 1: E= -229.382809017449 Delta-E= -0.024021435734 Rises=F Damp=F DIIS: error= 3.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -229.382809017449 IErMin= 3 ErrMin= 3.34D-03 ErrMax= 3.34D-03 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 1.03D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 Coeff-Com: -0.214D-01 0.787D-01 0.943D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.207D-01 0.761D-01 0.945D+00 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=5.49D-04 MaxDP=4.02D-03 DE=-2.40D-02 OVMax= 8.38D-03 Cycle 4 Pass 1 IDiag 1: E= -229.383508760449 Delta-E= -0.000699743000 Rises=F Damp=F DIIS: error= 8.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -229.383508760449 IErMin= 4 ErrMin= 8.20D-04 ErrMax= 8.20D-04 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.20D-03 Coeff-Com: -0.733D-02 0.126D-01 0.262D+00 0.733D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.727D-02 0.125D-01 0.260D+00 0.735D+00 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=9.13D-04 DE=-7.00D-04 OVMax= 2.55D-03 Cycle 5 Pass 1 IDiag 1: E= -229.383547976976 Delta-E= -0.000039216526 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -229.383547976976 IErMin= 5 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 9.48D-06 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: 0.257D-02-0.103D-01-0.113D+00 0.433D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.256D-02-0.103D-01-0.113D+00 0.432D-01 0.108D+01 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=5.13D-05 MaxDP=3.60D-04 DE=-3.92D-05 OVMax= 1.01D-03 Cycle 6 Pass 1 IDiag 1: E= -229.383552497557 Delta-E= -0.000004520582 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -229.383552497557 IErMin= 6 ErrMin= 5.05D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 9.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.819D-03 0.724D-02-0.276D-01-0.122D+00 0.114D+01 Coeff: -0.143D-03 0.819D-03 0.724D-02-0.276D-01-0.122D+00 0.114D+01 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.02D-04 DE=-4.52D-06 OVMax= 2.52D-04 Cycle 7 Pass 1 IDiag 1: E= -229.383552815200 Delta-E= -0.000000317643 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -229.383552815200 IErMin= 7 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 7.91D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-03 0.190D-02 0.206D-01-0.137D-01-0.199D+00 0.173D+00 Coeff-Com: 0.102D+01 Coeff: -0.460D-03 0.190D-02 0.206D-01-0.137D-01-0.199D+00 0.173D+00 Coeff: 0.102D+01 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=4.94D-05 DE=-3.18D-07 OVMax= 1.71D-04 Cycle 8 Pass 1 IDiag 1: E= -229.383552891920 Delta-E= -0.000000076720 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -229.383552891920 IErMin= 8 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 7.80D-09 BMatP= 7.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-04-0.423D-03-0.444D-02 0.591D-02 0.552D-01-0.195D+00 Coeff-Com: -0.227D+00 0.137D+01 Coeff: 0.988D-04-0.423D-03-0.444D-02 0.591D-02 0.552D-01-0.195D+00 Coeff: -0.227D+00 0.137D+01 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=2.71D-05 DE=-7.67D-08 OVMax= 9.34D-05 Cycle 9 Pass 1 IDiag 1: E= -229.383552905366 Delta-E= -0.000000013446 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -229.383552905366 IErMin= 9 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 7.62D-10 BMatP= 7.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.735D-04 0.726D-03-0.193D-02-0.126D-01 0.827D-01 Coeff-Com: 0.188D-01-0.576D+00 0.149D+01 Coeff: -0.171D-04 0.735D-04 0.726D-03-0.193D-02-0.126D-01 0.827D-01 Coeff: 0.188D-01-0.576D+00 0.149D+01 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=8.19D-06 DE=-1.34D-08 OVMax= 2.94D-05 Cycle 10 Pass 1 IDiag 1: E= -229.383552906766 Delta-E= -0.000000001400 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -229.383552906766 IErMin=10 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 7.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.896D-04 0.928D-03-0.137D-02-0.120D-01 0.488D-01 Coeff-Com: 0.378D-01-0.327D+00 0.228D+00 0.103D+01 Coeff: -0.207D-04 0.896D-04 0.928D-03-0.137D-02-0.120D-01 0.488D-01 Coeff: 0.378D-01-0.327D+00 0.228D+00 0.103D+01 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=3.24D-06 DE=-1.40D-09 OVMax= 1.14D-05 Cycle 11 Pass 1 IDiag 1: E= -229.383552906957 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -229.383552906957 IErMin=11 ErrMin= 2.82D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-05-0.758D-05-0.704D-04 0.310D-03 0.165D-02-0.130D-01 Coeff-Com: -0.319D-02 0.100D+00-0.271D+00 0.430D-02 0.118D+01 Coeff: 0.188D-05-0.758D-05-0.704D-04 0.310D-03 0.165D-02-0.130D-01 Coeff: -0.319D-02 0.100D+00-0.271D+00 0.430D-02 0.118D+01 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.04D-06 DE=-1.90D-10 OVMax= 4.05D-06 Cycle 12 Pass 1 IDiag 1: E= -229.383552906976 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -229.383552906976 IErMin=12 ErrMin= 9.13D-08 ErrMax= 9.13D-08 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05-0.479D-05-0.466D-04 0.968D-04 0.674D-03-0.336D-02 Coeff-Com: -0.235D-02 0.256D-01-0.405D-01-0.432D-01 0.153D+00 0.911D+00 Coeff: 0.107D-05-0.479D-05-0.466D-04 0.968D-04 0.674D-03-0.336D-02 Coeff: -0.235D-02 0.256D-01-0.405D-01-0.432D-01 0.153D+00 0.911D+00 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.32D-07 DE=-1.88D-11 OVMax= 3.93D-07 Cycle 13 Pass 1 IDiag 1: E= -229.383552906976 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -229.383552906976 IErMin=13 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 8.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-06 0.126D-05 0.128D-04-0.555D-04-0.314D-03 0.252D-02 Coeff-Com: 0.269D-03-0.183D-01 0.516D-01-0.672D-02-0.221D+00 0.126D+00 Coeff-Com: 0.107D+01 Coeff: -0.351D-06 0.126D-05 0.128D-04-0.555D-04-0.314D-03 0.252D-02 Coeff: 0.269D-03-0.183D-01 0.516D-01-0.672D-02-0.221D+00 0.126D+00 Coeff: 0.107D+01 Gap= 0.459 Goal= None Shift= 0.000 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=7.42D-09 MaxDP=8.18D-08 DE= 0.00D+00 OVMax= 2.14D-07 SCF Done: E(UHF) = -229.383552907 A.U. after 13 cycles Convg = 0.7416D-08 -V/T = 2.0040 S**2 = 0.0000 KE= 2.284777342681D+02 PE=-9.369646640005D+02 EE= 2.770639216229D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 15 15:37:53 2009, MaxMem= 157286400 cpu: 0.7 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19191 -11.19161 -11.18424 -11.18406 -11.18356 Alpha occ. eigenvalues -- -11.18285 -1.14794 -1.01603 -1.00263 -0.82342 Alpha occ. eigenvalues -- -0.81093 -0.70672 -0.63477 -0.61346 -0.58525 Alpha occ. eigenvalues -- -0.58026 -0.50378 -0.49414 -0.47159 -0.34192 Alpha occ. eigenvalues -- -0.32848 Alpha virt. eigenvalues -- 0.13017 0.14249 0.24914 0.31381 0.31844 Alpha virt. eigenvalues -- 0.34072 0.35941 0.36477 0.36725 0.47856 Alpha virt. eigenvalues -- 0.49827 0.50810 0.52405 0.73458 0.75241 Alpha virt. eigenvalues -- 0.88388 0.91555 0.95927 0.98503 1.01589 Alpha virt. eigenvalues -- 1.04531 1.05195 1.07530 1.08641 1.08803 Alpha virt. eigenvalues -- 1.10227 1.12496 1.19607 1.21380 1.28691 Alpha virt. eigenvalues -- 1.29185 1.35036 1.39090 1.39475 1.47241 Alpha virt. eigenvalues -- 1.53896 1.55660 1.60932 1.71863 1.72864 Alpha virt. eigenvalues -- 1.81360 1.84449 2.07695 2.16934 2.35058 Beta occ. eigenvalues -- -11.19191 -11.19161 -11.18424 -11.18406 -11.18356 Beta occ. eigenvalues -- -11.18285 -1.14794 -1.01603 -1.00263 -0.82342 Beta occ. eigenvalues -- -0.81093 -0.70672 -0.63477 -0.61346 -0.58525 Beta occ. eigenvalues -- -0.58026 -0.50378 -0.49414 -0.47159 -0.34192 Beta occ. eigenvalues -- -0.32848 Beta virt. eigenvalues -- 0.13017 0.14249 0.24914 0.31381 0.31844 Beta virt. eigenvalues -- 0.34072 0.35941 0.36477 0.36725 0.47856 Beta virt. eigenvalues -- 0.49827 0.50810 0.52405 0.73458 0.75241 Beta virt. eigenvalues -- 0.88388 0.91555 0.95927 0.98503 1.01589 Beta virt. eigenvalues -- 1.04531 1.05195 1.07530 1.08641 1.08803 Beta virt. eigenvalues -- 1.10227 1.12496 1.19607 1.21380 1.28691 Beta virt. eigenvalues -- 1.29185 1.35036 1.39090 1.39475 1.47241 Beta virt. eigenvalues -- 1.53896 1.55660 1.60932 1.71863 1.72864 Beta virt. eigenvalues -- 1.81360 1.84449 2.07695 2.16934 2.35058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212184 0.453671 -0.100859 -0.004896 -0.121109 0.457969 2 C 0.453671 5.221953 0.434320 -0.102752 0.001675 -0.101196 3 C -0.100859 0.434320 5.214900 0.460822 -0.106441 -0.003969 4 C -0.004896 -0.102752 0.460822 5.211082 0.447820 -0.107846 5 C -0.121109 0.001675 -0.106441 0.447820 5.198899 0.466911 6 C 0.457969 -0.101196 -0.003969 -0.107846 0.466911 5.186629 7 H 0.395960 -0.037282 0.002569 -0.000172 0.002373 -0.028521 8 H -0.030490 0.396407 -0.032019 0.002092 -0.000036 0.001774 9 H 0.001884 -0.030910 0.395979 -0.030023 0.001877 0.000061 10 H -0.000096 0.002192 -0.032577 0.397651 -0.031346 0.002306 11 H 0.004172 -0.000456 0.003170 -0.036960 0.400001 -0.050926 12 H -0.036056 0.002765 -0.000322 0.003249 -0.040072 0.398039 7 8 9 10 11 12 1 C 0.395960 -0.030490 0.001884 -0.000096 0.004172 -0.036056 2 C -0.037282 0.396407 -0.030910 0.002192 -0.000456 0.002765 3 C 0.002569 -0.032019 0.395979 -0.032577 0.003170 -0.000322 4 C -0.000172 0.002092 -0.030023 0.397651 -0.036960 0.003249 5 C 0.002373 -0.000036 0.001877 -0.031346 0.400001 -0.040072 6 C -0.028521 0.001774 0.000061 0.002306 -0.050926 0.398039 7 H 0.438662 -0.001431 -0.000033 0.000001 -0.000030 -0.001384 8 H -0.001431 0.427342 -0.001098 -0.000034 0.000001 -0.000023 9 H -0.000033 -0.001098 0.426611 -0.001143 -0.000031 0.000001 10 H 0.000001 -0.000034 -0.001143 0.428322 -0.002177 -0.000026 11 H -0.000030 0.000001 -0.000031 -0.002177 0.463758 -0.003421 12 H -0.001384 -0.000023 0.000001 -0.000026 -0.003421 0.450560 Mulliken atomic charges: 1 1 C -0.232333 2 C -0.240385 3 C -0.235572 4 C -0.240068 5 C -0.220553 6 C -0.221231 7 H 0.229286 8 H 0.237514 9 H 0.236825 10 H 0.236928 11 H 0.222899 12 H 0.226690 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003047 2 C -0.002871 3 C 0.001252 4 C -0.003140 5 C 0.002346 6 C 0.005459 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 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 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 463.4736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0889 Y= 0.0458 Z= 0.1943 Tot= 0.2185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7047 YY= -31.7149 ZZ= -41.4169 XY= 0.1813 XZ= 0.0253 YZ= -0.4564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2408 YY= 3.2306 ZZ= -6.4714 XY= 0.1813 XZ= 0.0253 YZ= -0.4564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9201 YYY= -0.0646 ZZZ= 0.2504 XYY= -0.4532 XXY= 0.5896 XXZ= 1.6701 XZZ= -0.1312 YZZ= -0.1503 YYZ= 0.0967 XYZ= -0.1394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.3134 YYYY= -260.8336 ZZZZ= -46.6447 XXXY= 1.7821 XXXZ= 0.1711 YYYX= 0.3401 YYYZ= -2.5397 ZZZX= -0.0187 ZZZY= -0.5281 XXYY= -88.7938 XXZZ= -64.4596 YYZZ= -63.4237 XXYZ= -1.3074 YYXZ= -0.0727 ZZXY= -0.0832 N-N= 2.020394552025D+02 E-N=-9.369646640001D+02 KE= 2.284777342681D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 15 15:37:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:37:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:38:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:38:03 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.49864034D-02 1.80041232D-02 7.64527565D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.090133758 RMS 0.025846488 Leave Link 716 at Wed Apr 15 15:38:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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 Wed Apr 15 15:38:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.2078558877 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:38:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 492 NPtTot= 61912 NUsed= 65389 NTot= 65421 NSgBfM= 37 37 37 37. Leave Link 302 at Wed Apr 15 15:38:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:38:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -116.627257450025 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Leave Link 401 at Wed Apr 15 15:38:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 65388 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2241883. IEnd= 87756 IEndB= 87756 NGot= 157286400 MDV= 156721765 LenX= 156721765 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -116.498308746829 DIIS: error= 5.35D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.498308746829 IErMin= 1 ErrMin= 5.35D-02 ErrMax= 5.35D-02 EMaxC= 1.00D-01 BMatC= 3.60D-01 BMatP= 3.60D-01 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.216 Goal= None Shift= 0.000 Gap= 0.212 Goal= None Shift= 0.000 GapD= 0.212 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.68D-02 MaxDP=1.13D-01 OVMax= 1.39D-01 Cycle 2 Pass 0 IDiag 1: E= -116.550382215434 Delta-E= -0.052073468605 Rises=F Damp=T DIIS: error= 6.97D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.550382215434 IErMin= 2 ErrMin= 6.97D-03 ErrMax= 6.97D-03 EMaxC= 1.00D-01 BMatC= 7.47D-03 BMatP= 3.60D-01 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.97D-02 Coeff-Com: -0.512D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.477D-01 0.105D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.39D-03 MaxDP=2.26D-02 DE=-5.21D-02 OVMax= 7.23D-02 Cycle 3 Pass 0 IDiag 1: E= -116.600433152385 Delta-E= -0.050050936951 Rises=F Damp=F DIIS: error= 4.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.600433152385 IErMin= 3 ErrMin= 4.73D-03 ErrMax= 4.73D-03 EMaxC= 1.00D-01 BMatC= 8.06D-04 BMatP= 7.47D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 Coeff-Com: -0.177D-01 0.131D+00 0.887D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.168D-01 0.125D+00 0.892D+00 Gap= 0.225 Goal= None Shift= 0.000 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=8.98D-04 MaxDP=1.54D-02 DE=-5.01D-02 OVMax= 2.60D-02 Cycle 4 Pass 0 IDiag 1: E= -116.600746170049 Delta-E= -0.000313017665 Rises=F Damp=F DIIS: error= 3.86D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.600746170049 IErMin= 4 ErrMin= 3.86D-03 ErrMax= 3.86D-03 EMaxC= 1.00D-01 BMatC= 7.29D-04 BMatP= 8.06D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02 Coeff-Com: -0.548D-02-0.691D-02 0.498D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.527D-02-0.664D-02 0.479D+00 0.533D+00 Gap= 0.224 Goal= None Shift= 0.000 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=6.47D-03 DE=-3.13D-04 OVMax= 1.35D-02 Cycle 5 Pass 0 IDiag 1: E= -116.600983338012 Delta-E= -0.000237167963 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.600983338012 IErMin= 5 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 5.90D-05 BMatP= 7.29D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.503D-02-0.377D-01-0.249D+00 0.477D-01 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.497D-02-0.372D-01-0.246D+00 0.471D-01 0.123D+01 Gap= 0.227 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.25D-04 MaxDP=3.58D-03 DE=-2.37D-04 OVMax= 9.27D-03 Cycle 6 Pass 0 IDiag 1: E= -116.601040680279 Delta-E= -0.000057342267 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.601040680279 IErMin= 6 ErrMin= 3.32D-04 ErrMax= 3.32D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 5.90D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 Coeff-Com: 0.259D-02-0.164D-01-0.168D+00-0.281D-01 0.582D+00 0.628D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D-02-0.163D-01-0.168D+00-0.280D-01 0.581D+00 0.629D+00 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=9.23D-05 MaxDP=9.59D-04 DE=-5.73D-05 OVMax= 2.20D-03 Cycle 7 Pass 0 IDiag 1: E= -116.601045265114 Delta-E= -0.000004584835 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.601045265114 IErMin= 7 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 1.32D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: -0.402D-04 0.959D-03-0.303D-01-0.261D-01 0.664D-02 0.371D+00 Coeff-Com: 0.678D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.401D-04 0.957D-03-0.302D-01-0.261D-01 0.663D-02 0.370D+00 Coeff: 0.679D+00 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=3.48D-04 DE=-4.58D-06 OVMax= 9.12D-04 Cycle 8 Pass 0 IDiag 1: E= -116.601046449742 Delta-E= -0.000001184628 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -116.601046449742 IErMin= 8 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.935D-03 0.638D-02 0.691D-03-0.281D-01-0.651D-02 Coeff-Com: 0.572D-01 0.970D+00 Coeff: -0.145D-03 0.935D-03 0.638D-02 0.691D-03-0.281D-01-0.651D-02 Coeff: 0.572D-01 0.970D+00 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=5.50D-05 DE=-1.18D-06 OVMax= 7.79D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -116.601034587736 Delta-E= 0.000011862005 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.601034587736 IErMin= 1 ErrMin= 7.64D-06 ErrMax= 7.64D-06 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 9.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=5.50D-05 DE= 1.19D-05 OVMax= 3.07D-05 Cycle 10 Pass 1 IDiag 1: E= -116.601034592100 Delta-E= -0.000000004363 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.601034592100 IErMin= 2 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 9.46D-10 BMatP= 9.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-01 0.914D+00 Coeff: 0.856D-01 0.914D+00 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.13D-05 DE=-4.36D-09 OVMax= 1.74D-05 Cycle 11 Pass 1 IDiag 1: E= -116.601034592247 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.601034592247 IErMin= 2 ErrMin= 3.09D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 9.77D-10 BMatP= 9.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.515D+00 0.530D+00 Coeff: -0.456D-01 0.515D+00 0.530D+00 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=6.48D-06 DE=-1.47D-10 OVMax= 9.36D-06 Cycle 12 Pass 1 IDiag 1: E= -116.601034592521 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.601034592521 IErMin= 4 ErrMin= 6.25D-07 ErrMax= 6.25D-07 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 9.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.240D-01 0.139D+00 0.859D+00 Coeff: -0.220D-01 0.240D-01 0.139D+00 0.859D+00 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.43D-06 DE=-2.74D-10 OVMax= 3.08D-06 Cycle 13 Pass 1 IDiag 1: E= -116.601034592537 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.601034592537 IErMin= 5 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 4.06D-12 BMatP= 3.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.745D-01-0.433D-01 0.164D+00 0.953D+00 Coeff: 0.155D-02-0.745D-01-0.433D-01 0.164D+00 0.953D+00 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=7.28D-08 MaxDP=6.59D-07 DE=-1.66D-11 OVMax= 2.30D-06 Cycle 14 Pass 1 IDiag 1: E= -116.601034592540 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.601034592540 IErMin= 6 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 4.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-02-0.445D-01-0.395D-01-0.247D-02 0.560D+00 0.523D+00 Coeff: 0.371D-02-0.445D-01-0.395D-01-0.247D-02 0.560D+00 0.523D+00 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=2.96D-07 DE=-2.36D-12 OVMax= 8.79D-07 Cycle 15 Pass 1 IDiag 1: E= -116.601034592540 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.601034592540 IErMin= 7 ErrMin= 5.38D-08 ErrMax= 5.38D-08 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 2.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.122D-01-0.137D-01-0.165D-01 0.154D+00 0.224D+00 Coeff-Com: 0.663D+00 Coeff: 0.138D-02-0.122D-01-0.137D-01-0.165D-01 0.154D+00 0.224D+00 Coeff: 0.663D+00 Gap= 0.228 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=9.12D-08 DE=-5.40D-13 OVMax= 3.17D-07 SCF Done: E(UB+HF-LYP) = -116.601034593 A.U. after 15 cycles Convg = 0.8348D-08 -V/T = 2.0085 S**2 = 0.7856 KE= 1.156169371948D+02 PE=-3.998458779854D+02 EE= 1.024200503104D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7856, after 0.7502 Leave Link 502 at Wed Apr 15 15:38:27 2009, MaxMem= 157286400 cpu: 6.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.12855 -10.12441 -10.12368 -0.79913 -0.68159 Alpha occ. eigenvalues -- -0.55948 -0.47901 -0.44161 -0.38168 -0.35851 Alpha occ. eigenvalues -- -0.32124 -0.19531 Alpha virt. eigenvalues -- 0.03247 0.12676 0.15864 0.18262 0.21510 Alpha virt. eigenvalues -- 0.22822 0.33707 0.38465 0.67101 0.68850 Alpha virt. eigenvalues -- 0.70255 0.76200 0.77316 0.80635 0.81672 Alpha virt. eigenvalues -- 0.89703 0.97600 1.03814 1.08249 1.11737 Alpha virt. eigenvalues -- 1.23447 1.29859 1.39867 1.60451 1.79364 Beta occ. eigenvalues -- -10.13200 -10.11531 -10.11490 -0.78803 -0.65566 Beta occ. eigenvalues -- -0.55350 -0.47279 -0.43524 -0.37553 -0.35579 Beta occ. eigenvalues -- -0.29112 Beta virt. eigenvalues -- -0.06744 0.05913 0.13101 0.16331 0.19168 Beta virt. eigenvalues -- 0.22093 0.23235 0.34132 0.39018 0.67512 Beta virt. eigenvalues -- 0.69307 0.73843 0.77918 0.80600 0.81440 Beta virt. eigenvalues -- 0.82039 0.89930 0.97851 1.04325 1.08582 Beta virt. eigenvalues -- 1.12158 1.23910 1.30275 1.41139 1.63136 Beta virt. eigenvalues -- 1.79754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.524627 0.005279 -0.004704 -0.060274 0.376684 0.000006 2 H 0.005279 0.489484 0.386071 -0.052816 -0.003827 -0.027447 3 C -0.004704 0.386071 5.292727 0.457395 -0.103306 0.374826 4 C -0.060274 -0.052816 0.457395 5.136637 0.430816 -0.039347 5 C 0.376684 -0.003827 -0.103306 0.430816 5.335554 0.003853 6 H 0.000006 -0.027447 0.374826 -0.039347 0.003853 0.504467 7 H 0.004289 0.003421 -0.040895 0.381758 -0.054354 -0.003549 8 H -0.028408 -0.000006 0.004079 -0.041064 0.372382 -0.000081 7 8 1 H 0.004289 -0.028408 2 H 0.003421 -0.000006 3 C -0.040895 0.004079 4 C 0.381758 -0.041064 5 C -0.054354 0.372382 6 H -0.003549 -0.000081 7 H 0.527646 -0.004449 8 H -0.004449 0.516197 Mulliken atomic charges: 1 1 H 0.182502 2 C 0.000000 3 H 0.199843 4 C -0.366193 5 C -0.213105 6 C -0.357801 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.187273 11 H 0.186132 12 H 0.181349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.020923 5 C -0.026973 6 C 0.006050 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.030363 -0.000065 0.000296 0.001793 -0.007516 -0.000007 2 H -0.000065 -0.029588 -0.007945 0.000723 0.000298 0.001163 3 C 0.000296 -0.007945 0.778840 -0.008222 -0.037557 -0.006030 4 C 0.001793 0.000723 -0.008222 -0.300018 -0.016573 0.000064 5 C -0.007516 0.000298 -0.037557 -0.016573 0.797770 0.000061 6 H -0.000007 0.001163 -0.006030 0.000064 0.000061 -0.032742 7 H -0.000052 -0.000023 -0.002164 0.004893 -0.001573 0.000217 8 H 0.001650 -0.000011 0.000223 0.000918 -0.009271 0.000002 7 8 1 H -0.000052 0.001650 2 H -0.000023 -0.000011 3 C -0.002164 0.000223 4 C 0.004893 0.000918 5 C -0.001573 -0.009271 6 H 0.000217 0.000002 7 H 0.010998 0.000112 8 H 0.000112 -0.025707 Mulliken atomic spin densities: 1 1 H -0.034263 2 C 0.000000 3 H -0.035449 4 C 0.717442 5 C -0.316422 6 C 0.725640 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H -0.037273 11 H 0.012408 12 H -0.032084 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 246.1278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0433 Y= -0.0886 Z= -0.0465 Tot= 0.1090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5088 YY= -17.7877 ZZ= -21.9226 XY= 0.0332 XZ= 0.0614 YZ= -0.4545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5643 YY= 1.2853 ZZ= -2.8496 XY= 0.0332 XZ= 0.0614 YZ= -0.4545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.3601 YYY= 20.2268 ZZZ= -0.8457 XYY= -14.5870 XXY= 8.1105 XXZ= 0.2842 XZZ= -18.2830 YZZ= 8.9129 YYZ= -0.1497 XYZ= -0.4156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.1868 YYYY= -145.2016 ZZZZ= -24.1987 XXXY= -2.1741 XXXZ= -0.1219 YYYX= -3.5318 YYYZ= -4.8129 ZZZX= -1.7843 ZZZY= -4.4829 XXYY= -48.5358 XXZZ= -32.9090 YYZZ= -33.4796 XXYZ= -2.3250 YYXZ= -0.3935 ZZXY= -1.2539 N-N= 6.520785588767D+01 E-N=-3.998458791946D+02 KE= 1.156169371948D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00795 -35.52843 -12.67743 -11.85101 3 H(1) -0.00889 -39.75156 -14.18434 -13.25969 4 C(13) 0.08311 93.43217 33.33892 31.16562 5 C(13) -0.05583 -62.76567 -22.39635 -20.93638 6 C(13) 0.12631 141.99230 50.66638 47.36353 10 H(1) -0.00938 -41.92273 -14.95907 -13.98392 11 H(1) 0.00300 13.41718 4.78758 4.47549 12 H(1) -0.00705 -31.52935 -11.25046 -10.51706 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.029297 -0.022831 -0.006466 3 Atom 0.031946 -0.026852 -0.005094 4 Atom -0.315516 -0.302902 0.618418 5 Atom 0.089435 0.109099 -0.198535 6 Atom -0.301014 -0.301176 0.602190 10 Atom -0.044735 0.051962 -0.007227 11 Atom -0.002757 0.011548 -0.008790 12 Atom 0.024024 -0.016290 -0.007734 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.033332 0.011159 -0.010967 3 Atom -0.038133 0.003070 0.005083 4 Atom 0.004383 0.094024 0.060027 5 Atom 0.015561 0.015699 0.021916 6 Atom 0.011032 -0.051704 -0.104265 10 Atom -0.007323 0.004215 -0.000080 11 Atom 0.005796 -0.005495 0.005385 12 Atom 0.043982 -0.004319 -0.006367 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0399 -21.278 -7.593 -7.098 0.4076 0.8992 0.1590 1 H(1) Bbb -0.0096 -5.132 -1.831 -1.712 -0.3009 -0.0321 0.9531 Bcc 0.0495 26.410 9.424 8.809 0.8622 -0.4364 0.2574 Baa -0.0464 -24.783 -8.843 -8.267 0.4375 0.8880 -0.1416 3 H(1) Bbb -0.0043 -2.269 -0.810 -0.757 0.0542 0.1312 0.9899 Bcc 0.0507 27.052 9.653 9.024 0.8976 -0.4407 0.0092 Baa -0.3250 -43.615 -15.563 -14.549 0.9908 0.0866 -0.1042 4 C(13) Bbb -0.3066 -41.148 -14.683 -13.725 -0.0927 0.9942 -0.0551 Bcc 0.6317 84.763 30.246 28.274 0.0989 0.0642 0.9930 Baa -0.2008 -26.948 -9.616 -8.989 -0.0503 -0.0679 0.9964 5 C(13) Bbb 0.0809 10.855 3.873 3.621 0.8720 -0.4894 0.0106 Bcc 0.1199 16.093 5.742 5.368 0.4869 0.8694 0.0838 Baa -0.3154 -42.317 -15.100 -14.115 -0.4101 0.9085 0.0801 6 C(13) Bbb -0.3017 -40.490 -14.448 -13.506 0.9103 0.4022 0.0985 Bcc 0.6171 82.807 29.547 27.621 -0.0572 -0.1133 0.9919 Baa -0.0457 -24.407 -8.709 -8.141 0.9913 0.0742 -0.1083 10 H(1) Bbb -0.0068 -3.613 -1.289 -1.205 0.1075 0.0148 0.9941 Bcc 0.0525 28.020 9.998 9.347 -0.0754 0.9971 -0.0067 Baa -0.0143 -7.629 -2.722 -2.545 0.5249 -0.2848 0.8021 11 H(1) Bbb 0.0002 0.097 0.034 0.032 0.8056 -0.1378 -0.5762 Bcc 0.0141 7.532 2.688 2.513 0.2746 0.9486 0.1571 Baa -0.0448 -23.885 -8.523 -7.967 -0.5332 0.8420 0.0826 12 H(1) Bbb -0.0083 -4.432 -1.581 -1.478 0.1420 -0.0072 0.9898 Bcc 0.0531 28.317 10.104 9.445 0.8340 0.5395 -0.1157 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 15 15:38:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:38:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:38:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:38:36 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.70277158D-02-3.48512147D-02-1.82773282D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.072096532 RMS 0.020890195 Leave Link 716 at Wed Apr 15 15:38:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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 Wed Apr 15 15:38:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.2078558877 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= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:38:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Leave Link 302 at Wed Apr 15 15:38:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:38:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -116.018699942771 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Leave Link 401 at Wed Apr 15 15:38:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 1344711. IEnd= 22368 IEndB= 22368 NGot= 157286400 MDV= 156787153 LenX= 156787153 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -115.626269268554 DIIS: error= 7.78D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -115.626269268554 IErMin= 1 ErrMin= 7.78D-02 ErrMax= 7.78D-02 EMaxC= 1.00D-01 BMatC= 6.61D-01 BMatP= 6.61D-01 IDIUse=3 WtCom= 2.22D-01 WtEn= 7.78D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.474 Goal= None Shift= 0.000 Gap= 0.466 Goal= None Shift= 0.000 GapD= 0.466 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.21D-02 MaxDP=1.09D-01 OVMax= 1.32D-01 Cycle 2 Pass 1 IDiag 1: E= -115.774197774558 Delta-E= -0.147928506004 Rises=F Damp=F DIIS: error= 1.70D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.774197774558 IErMin= 2 ErrMin= 1.70D-02 ErrMax= 1.70D-02 EMaxC= 1.00D-01 BMatC= 6.76D-02 BMatP= 6.61D-01 IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01 Coeff-Com: 0.195D+00 0.805D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.162D+00 0.838D+00 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=3.91D-03 MaxDP=3.16D-02 DE=-1.48D-01 OVMax= 5.69D-02 Cycle 3 Pass 1 IDiag 1: E= -115.793846313786 Delta-E= -0.019648539228 Rises=F Damp=F DIIS: error= 1.28D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.793846313786 IErMin= 3 ErrMin= 1.28D-02 ErrMax= 1.28D-02 EMaxC= 1.00D-01 BMatC= 4.65D-03 BMatP= 6.76D-02 IDIUse=3 WtCom= 8.72D-01 WtEn= 1.28D-01 Coeff-Com: -0.291D-01 0.144D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.254D-01 0.125D-01 0.101D+01 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.492 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=2.17D-02 DE=-1.96D-02 OVMax= 4.46D-02 Cycle 4 Pass 1 IDiag 1: E= -115.798518582935 Delta-E= -0.004672269149 Rises=F Damp=F DIIS: error= 9.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.798518582935 IErMin= 4 ErrMin= 9.00D-03 ErrMax= 9.00D-03 EMaxC= 1.00D-01 BMatC= 2.22D-03 BMatP= 4.65D-03 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 Coeff-Com: 0.138D-01-0.802D-01-0.960D+00 0.203D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.125D-01-0.730D-01-0.873D+00 0.193D+01 Gap= 0.530 Goal= None Shift= 0.000 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=2.13D-03 MaxDP=2.96D-02 DE=-4.67D-03 OVMax= 6.17D-02 Cycle 5 Pass 1 IDiag 1: E= -115.802505175567 Delta-E= -0.003986592632 Rises=F Damp=F DIIS: error= 4.58D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.802505175567 IErMin= 5 ErrMin= 4.58D-03 ErrMax= 4.58D-03 EMaxC= 1.00D-01 BMatC= 6.33D-04 BMatP= 2.22D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.58D-02 Coeff-Com: 0.174D-01-0.161D-01-0.685D+00 0.364D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.166D-01-0.154D-01-0.653D+00 0.347D+00 0.131D+01 Gap= 0.557 Goal= None Shift= 0.000 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=2.27D-02 DE=-3.99D-03 OVMax= 4.41D-02 Cycle 6 Pass 1 IDiag 1: E= -115.803578439625 Delta-E= -0.001073264058 Rises=F Damp=F DIIS: error= 5.31D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.803578439625 IErMin= 6 ErrMin= 5.31D-04 ErrMax= 5.31D-04 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 6.33D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03 Coeff-Com: -0.919D-02 0.218D-01 0.425D+00-0.337D+00-0.610D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.915D-02 0.216D-01 0.423D+00-0.336D+00-0.607D+00 0.151D+01 Gap= 0.553 Goal= None Shift= 0.000 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=2.21D-03 DE=-1.07D-03 OVMax= 2.32D-03 Cycle 7 Pass 1 IDiag 1: E= -115.803612537847 Delta-E= -0.000034098222 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.803612537847 IErMin= 7 ErrMin= 2.70D-04 ErrMax= 2.70D-04 EMaxC= 1.00D-01 BMatC= 8.77D-06 BMatP= 4.60D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: 0.356D-02-0.123D-01-0.175D+00 0.102D+00 0.229D+00-0.815D+00 Coeff-Com: 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.355D-02-0.123D-01-0.174D+00 0.101D+00 0.229D+00-0.813D+00 Coeff: 0.167D+01 Gap= 0.558 Goal= None Shift= 0.000 Gap= 0.550 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=3.50D-03 DE=-3.41D-05 OVMax= 4.78D-03 Cycle 8 Pass 1 IDiag 1: E= -115.803622526702 Delta-E= -0.000009988855 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.803622526702 IErMin= 8 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 8.77D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.532D-03-0.335D-03-0.229D-01 0.495D-01 0.304D-01-0.784D-01 Coeff-Com: -0.255D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.531D-03-0.335D-03-0.229D-01 0.494D-01 0.304D-01-0.782D-01 Coeff: -0.255D+00 0.128D+01 Gap= 0.556 Goal= None Shift= 0.000 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=6.85D-05 MaxDP=7.94D-04 DE=-9.99D-06 OVMax= 1.97D-03 Cycle 9 Pass 1 IDiag 1: E= -115.803624521224 Delta-E= -0.000001994523 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.803624521224 IErMin= 9 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03 0.721D-03 0.165D-01-0.258D-01-0.204D-01 0.768D-01 Coeff-Com: -0.136D-01-0.524D+00 0.149D+01 Coeff: -0.359D-03 0.721D-03 0.165D-01-0.258D-01-0.204D-01 0.768D-01 Coeff: -0.136D-01-0.524D+00 0.149D+01 Gap= 0.556 Goal= None Shift= 0.000 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.44D-04 DE=-1.99D-06 OVMax= 1.51D-04 Cycle 10 Pass 1 IDiag 1: E= -115.803624588312 Delta-E= -0.000000067088 Rises=F Damp=F DIIS: error= 6.68D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.803624588312 IErMin=10 ErrMin= 6.68D-06 ErrMax= 6.68D-06 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-05-0.433D-04-0.287D-03-0.865D-03 0.125D-02-0.508D-02 Coeff-Com: 0.221D-01-0.154D-01-0.290D+00 0.129D+01 Coeff: 0.588D-05-0.433D-04-0.287D-03-0.865D-03 0.125D-02-0.508D-02 Coeff: 0.221D-01-0.154D-01-0.290D+00 0.129D+01 Gap= 0.556 Goal= None Shift= 0.000 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=2.84D-05 DE=-6.71D-08 OVMax= 3.85D-05 Cycle 11 Pass 1 IDiag 1: E= -115.803624593821 Delta-E= -0.000000005508 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.803624593821 IErMin=11 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 8.62D-10 BMatP= 6.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-04-0.101D-03-0.234D-02 0.376D-02 0.302D-02-0.120D-01 Coeff-Com: 0.455D-02 0.778D-01-0.270D+00 0.178D+00 0.102D+01 Coeff: 0.514D-04-0.101D-03-0.234D-02 0.376D-02 0.302D-02-0.120D-01 Coeff: 0.455D-02 0.778D-01-0.270D+00 0.178D+00 0.102D+01 Gap= 0.556 Goal= None Shift= 0.000 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.33D-05 DE=-5.51D-09 OVMax= 1.98D-05 Cycle 12 Pass 1 IDiag 1: E= -115.803624594498 Delta-E= -0.000000000677 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -115.803624594498 IErMin=12 ErrMin= 8.71D-07 ErrMax= 8.71D-07 EMaxC= 1.00D-01 BMatC= 7.73D-11 BMatP= 8.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-04 0.239D-04 0.652D-03-0.110D-02-0.105D-02 0.403D-02 Coeff-Com: -0.205D-02-0.285D-01 0.122D+00-0.161D+00-0.404D+00 0.147D+01 Coeff: -0.147D-04 0.239D-04 0.652D-03-0.110D-02-0.105D-02 0.403D-02 Coeff: -0.205D-02-0.285D-01 0.122D+00-0.161D+00-0.404D+00 0.147D+01 Gap= 0.556 Goal= None Shift= 0.000 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=3.66D-06 DE=-6.77D-10 OVMax= 4.77D-06 Cycle 13 Pass 1 IDiag 1: E= -115.803624594583 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -115.803624594583 IErMin=13 ErrMin= 3.15D-07 ErrMax= 3.15D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 7.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-05-0.732D-05-0.230D-03 0.360D-03 0.444D-03-0.157D-02 Coeff-Com: 0.112D-02 0.104D-01-0.505D-01 0.816D-01 0.159D+00-0.948D+00 Coeff-Com: 0.175D+01 Coeff: 0.541D-05-0.732D-05-0.230D-03 0.360D-03 0.444D-03-0.157D-02 Coeff: 0.112D-02 0.104D-01-0.505D-01 0.816D-01 0.159D+00-0.948D+00 Coeff: 0.175D+01 Gap= 0.556 Goal= None Shift= 0.000 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.44D-06 DE=-8.48D-11 OVMax= 2.47D-06 Cycle 14 Pass 1 IDiag 1: E= -115.803624594596 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.62D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -115.803624594596 IErMin=14 ErrMin= 8.62D-08 ErrMax= 8.62D-08 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-05 0.954D-06 0.504D-04-0.684D-04-0.132D-03 0.405D-03 Coeff-Com: -0.392D-03-0.240D-02 0.137D-01-0.248D-01-0.452D-01 0.357D+00 Coeff-Com: -0.931D+00 0.163D+01 Coeff: -0.131D-05 0.954D-06 0.504D-04-0.684D-04-0.132D-03 0.405D-03 Coeff: -0.392D-03-0.240D-02 0.137D-01-0.248D-01-0.452D-01 0.357D+00 Coeff: -0.931D+00 0.163D+01 Gap= 0.556 Goal= None Shift= 0.000 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=4.12D-07 DE=-1.37D-11 OVMax= 8.50D-07 Cycle 15 Pass 1 IDiag 1: E= -115.803624594597 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -115.803624594597 IErMin=15 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 9.92D-14 BMatP= 9.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-06 0.981D-07-0.188D-04 0.276D-04 0.662D-04-0.182D-03 Coeff-Com: 0.151D-03 0.119D-02-0.650D-02 0.114D-01 0.237D-01-0.187D+00 Coeff-Com: 0.524D+00-0.116D+01 0.179D+01 Coeff: 0.537D-06 0.981D-07-0.188D-04 0.276D-04 0.662D-04-0.182D-03 Coeff: 0.151D-03 0.119D-02-0.650D-02 0.114D-01 0.237D-01-0.187D+00 Coeff: 0.524D+00-0.116D+01 0.179D+01 Gap= 0.556 Goal= None Shift= 0.000 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=2.66D-07 DE=-8.24D-13 OVMax= 3.19D-07 Cycle 16 Pass 1 IDiag 1: E= -115.803624594598 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -115.803624594598 IErMin=16 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 1.00D-14 BMatP= 9.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.87D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.271D-06-0.120D-05 0.318D-05-0.953D-05 0.137D-04-0.310D-04 Coeff-Com: -0.190D-04 0.533D-03-0.125D-02-0.313D-02 0.348D-01-0.123D+00 Coeff-Com: 0.355D+00-0.875D+00 0.161D+01 Coeff: -0.271D-06-0.120D-05 0.318D-05-0.953D-05 0.137D-04-0.310D-04 Coeff: -0.190D-04 0.533D-03-0.125D-02-0.313D-02 0.348D-01-0.123D+00 Coeff: 0.355D+00-0.875D+00 0.161D+01 Gap= 0.556 Goal= None Shift= 0.000 Gap= 0.548 Goal= None Shift= 0.000 RMSDP=6.37D-09 MaxDP=6.42D-08 DE=-2.56D-13 OVMax= 1.23D-07 SCF Done: E(UHF) = -115.803624595 A.U. after 16 cycles Convg = 0.6373D-08 -V/T = 2.0015 S**2 = 1.0119 KE= 1.156263708785D+02 PE=-3.994106314370D+02 EE= 1.027727800763D+02 Annihilation of the first spin contaminant: S**2 before annihilation 1.0119, after 0.7608 Leave Link 502 at Wed Apr 15 15:38:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17513 -11.17238 -11.16671 -1.07861 -0.94429 Alpha occ. eigenvalues -- -0.75835 -0.65211 -0.60693 -0.53194 -0.50254 Alpha occ. eigenvalues -- -0.46289 -0.34363 Alpha virt. eigenvalues -- 0.21249 0.27696 0.30999 0.33852 0.37458 Alpha virt. eigenvalues -- 0.38864 0.51260 0.56697 0.88593 0.91024 Alpha virt. eigenvalues -- 0.94227 1.00224 1.03325 1.08967 1.10584 Alpha virt. eigenvalues -- 1.16231 1.26676 1.33320 1.37456 1.41664 Alpha virt. eigenvalues -- 1.49777 1.56031 1.65804 1.85665 2.05707 Beta occ. eigenvalues -- -11.18289 -11.15433 -11.15262 -1.06317 -0.86861 Beta occ. eigenvalues -- -0.75152 -0.64014 -0.59552 -0.52115 -0.49927 Beta occ. eigenvalues -- -0.41397 Beta virt. eigenvalues -- 0.13371 0.24283 0.28501 0.31882 0.35599 Beta virt. eigenvalues -- 0.38532 0.39473 0.51369 0.57356 0.89138 Beta virt. eigenvalues -- 0.91732 1.00138 1.04622 1.08955 1.09205 Beta virt. eigenvalues -- 1.11685 1.16528 1.26797 1.34350 1.38057 Beta virt. eigenvalues -- 1.42280 1.50399 1.56290 1.67248 1.89526 Beta virt. eigenvalues -- 2.05318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.494068 0.002626 -0.000418 -0.064493 0.388910 0.000013 2 H 0.002626 0.451929 0.396831 -0.054710 0.000263 -0.018694 3 C -0.000418 0.396831 5.358370 0.392060 -0.108460 0.385860 4 C -0.064493 -0.054710 0.392060 5.333787 0.363898 -0.044095 5 C 0.388910 0.000263 -0.108460 0.363898 5.392767 0.002840 6 H 0.000013 -0.018694 0.385860 -0.044095 0.002840 0.467208 7 H 0.003100 0.002128 -0.035314 0.393350 -0.049202 -0.001659 8 H -0.021278 -0.000015 0.003078 -0.045278 0.385327 -0.000047 7 8 1 H 0.003100 -0.021278 2 H 0.002128 -0.000015 3 C -0.035314 0.003078 4 C 0.393350 -0.045278 5 C -0.049202 0.385327 6 H -0.001659 -0.000047 7 H 0.474345 -0.002587 8 H -0.002587 0.479454 Mulliken atomic charges: 1 1 H 0.197472 2 C 0.000000 3 H 0.219642 4 C -0.392009 5 C -0.274518 6 C -0.376343 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.208574 11 H 0.215838 12 H 0.201345 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.036207 5 C -0.058680 6 C 0.022473 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.073051 -0.000002 0.000097 0.006323 -0.020319 -0.000010 2 H -0.000002 -0.067413 -0.021029 0.003197 0.000264 0.002216 3 C 0.000097 -0.021029 1.170846 -0.000649 -0.037787 -0.017698 4 C 0.006323 0.003197 -0.000649 -0.926532 -0.012370 0.002912 5 C -0.020319 0.000264 -0.037787 -0.012370 1.191920 0.000048 6 H -0.000010 0.002216 -0.017698 0.002912 0.000048 -0.078520 7 H 0.000015 0.000041 -0.005087 0.016576 -0.006047 0.000222 8 H 0.003198 -0.000010 0.000138 0.004413 -0.019690 0.000004 7 8 1 H 0.000015 0.003198 2 H 0.000041 -0.000010 3 C -0.005087 0.000138 4 C 0.016576 0.004413 5 C -0.006047 -0.019690 6 H 0.000222 0.000004 7 H 0.057449 0.000186 8 H 0.000186 -0.073007 Mulliken atomic spin densities: 1 1 H -0.083749 2 C 0.000000 3 H -0.082735 4 C 1.088831 5 C -0.906130 6 C 1.096021 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H -0.090825 11 H 0.063355 12 H -0.084768 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 247.0342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0602 Y= -0.0619 Z= -0.0063 Tot= 0.0866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8890 YY= -18.2062 ZZ= -22.3430 XY= 0.0638 XZ= 0.1328 YZ= -0.4775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5904 YY= 1.2732 ZZ= -2.8636 XY= 0.0638 XZ= 0.1328 YZ= -0.4775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.3054 YYY= 20.6277 ZZZ= -0.7859 XYY= -14.9110 XXY= 8.3722 XXZ= 0.4218 XZZ= -18.6691 YZZ= 9.1286 YYZ= -0.1017 XYZ= -0.4580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.4440 YYYY= -147.4301 ZZZZ= -25.0107 XXXY= -1.9709 XXXZ= 0.1450 YYYX= -3.4911 YYYZ= -4.9103 ZZZX= -1.6877 ZZZY= -4.6244 XXYY= -49.3424 XXZZ= -33.6545 YYZZ= -34.1979 XXYZ= -2.5010 YYXZ= -0.3261 ZZXY= -1.2147 N-N= 6.520785588767D+01 E-N=-3.994106314728D+02 KE= 1.156263708785D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.02017 -90.15370 -32.16908 -30.07204 3 H(1) -0.02098 -93.76212 -33.45666 -31.27568 4 C(13) 0.18389 206.72631 73.76509 68.95648 5 C(13) -0.18764 -210.94537 -75.27055 -70.36380 6 C(13) 0.23060 259.24194 92.50397 86.47380 10 H(1) -0.02273 -101.60591 -36.25551 -33.89208 11 H(1) 0.01579 70.55742 25.17664 23.53542 12 H(1) -0.02028 -90.64433 -32.34415 -30.23569 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.043868 -0.034781 -0.009087 3 Atom 0.039959 -0.031979 -0.007980 4 Atom -0.381238 -0.352089 0.733328 5 Atom 0.234827 0.252881 -0.487708 6 Atom -0.348647 -0.364134 0.712780 10 Atom -0.060516 0.071968 -0.011452 11 Atom -0.024241 0.029793 -0.005552 12 Atom 0.037670 -0.025584 -0.012086 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.042895 0.018400 -0.016380 3 Atom -0.054471 0.003787 0.006887 4 Atom 0.000449 0.101291 0.059669 5 Atom 0.014975 0.047378 0.047957 6 Atom 0.012883 -0.060440 -0.103192 10 Atom -0.014779 0.005421 0.000756 11 Atom 0.027294 -0.015106 0.011957 12 Atom 0.058630 -0.009066 -0.010804 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0550 -29.368 -10.479 -9.796 0.3629 0.9142 0.1805 1 H(1) Bbb -0.0147 -7.845 -2.799 -2.617 -0.3345 -0.0531 0.9409 Bcc 0.0697 37.213 13.279 12.413 0.8697 -0.4018 0.2865 Baa -0.0624 -33.304 -11.884 -11.109 0.4690 0.8716 -0.1429 3 H(1) Bbb -0.0068 -3.652 -1.303 -1.218 0.0669 0.1263 0.9897 Bcc 0.0693 36.957 13.187 12.327 0.8807 -0.4737 0.0009 Baa -0.3910 -52.474 -18.724 -17.503 0.9861 0.1357 -0.0960 4 C(13) Bbb -0.3546 -47.589 -16.981 -15.874 -0.1402 0.9893 -0.0412 Bcc 0.7457 100.063 35.705 33.377 0.0894 0.0541 0.9945 Baa -0.4937 -66.256 -23.642 -22.101 -0.0635 -0.0627 0.9960 5 C(13) Bbb 0.2267 30.427 10.857 10.149 0.8503 -0.5258 0.0211 Bcc 0.2670 35.830 12.785 11.951 0.5224 0.8483 0.0867 Baa -0.3760 -50.461 -18.006 -16.832 -0.2844 0.9558 0.0748 6 C(13) Bbb -0.3500 -46.972 -16.761 -15.668 0.9570 0.2784 0.0815 Bcc 0.7261 97.434 34.767 32.500 -0.0570 -0.0947 0.9939 Baa -0.0627 -33.469 -11.943 -11.164 0.9884 0.1090 -0.1061 10 H(1) Bbb -0.0109 -5.799 -2.069 -1.934 0.1057 0.0098 0.9944 Bcc 0.0736 39.268 14.012 13.098 -0.1095 0.9940 0.0019 Baa -0.0445 -23.757 -8.477 -7.924 0.8217 -0.3713 0.4324 11 H(1) Bbb 0.0027 1.446 0.516 0.482 -0.4456 0.0546 0.8936 Bcc 0.0418 22.310 7.961 7.442 0.3554 0.9269 0.1206 Baa -0.0610 -32.560 -11.618 -10.861 -0.5017 0.8596 0.0968 12 H(1) Bbb -0.0137 -7.301 -2.605 -2.435 0.1801 -0.0057 0.9836 Bcc 0.0747 39.861 14.223 13.296 0.8461 0.5110 -0.1520 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 15 15:38:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:39:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:39:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:39:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.36979943D-02-2.43482897D-02-2.46766017D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.073133605 RMS 0.021032140 Leave Link 716 at Wed Apr 15 15:39:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: -115.803624594598 ONIOM: gridpoint 2 method: high system: model energy: -116.601034592540 ONIOM: gridpoint 3 method: low system: real energy: -229.383552906976 ONIOM: extrapolated energy = -230.180962904918 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Dipole = 2.38960826D-02-2.25844000D-02 5.87756514D-02 ONIOM: Dipole moment (Debye): X= 0.0607 Y= -0.0574 Z= 0.1494 Tot= 0.1712 ONIOM: Integrating ONIOM file 5 number 695 Anisotropic Hyperfine tensors: 1 2 3 4 5 1 0.000000D+00 0.000000D+00 0.000000D+00 0.657225D-01-0.145392D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 0.393406D-02 0.585985D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 0.491875D-01-0.143782D+00 4 0.000000D+00 0.000000D+00 0.000000D+00-0.726745D-02-0.316789D-01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.358135D-03-0.260408D-01 6 0.000000D+00 0.000000D+00 0.000000D+00-0.114910D+00 0.289174D+00 6 7 8 9 10 1 0.476327D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2-0.185059D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 3 0.629579D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 4 0.873587D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5-0.107382D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6-0.110591D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 1 0.214835D-01 0.000000D+00 2-0.214988D-01 0.000000D+00 3-0.182450D-01 0.000000D+00 4 0.961057D-02 0.000000D+00 5-0.657190D-02 0.000000D+00 6-0.323851D-02 0.000000D+00 ONIOM Fermi contact: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C -0.100778 5 C 0.131810 6 C -0.104297 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.012783 12 H 0.000000 Nuclear Quadrupole Tensors: 1 2 3 4 5 1 0.158951D+00 0.107945D+00 0.116430D+00 0.165439D+00 0.124336D+00 2 0.286279D-01 0.269282D-01-0.347828D-01-0.984492D-03 0.189264D-01 3 0.120840D+00 0.153581D+00 0.145996D+00 0.109967D+00 0.164745D+00 4-0.174450D-01 0.124394D-02-0.294837D-01 0.514822D-02 0.962628D-02 5-0.742785D-02-0.127915D-01-0.117569D-01 0.151569D-01-0.106842D-01 6-0.279792D+00-0.261527D+00-0.262426D+00-0.275406D+00-0.289081D+00 6 7 8 9 10 1 0.106115D+00 0.141972D+00-0.219094D+00-0.169250D+00 0.139508D+00 2 0.179443D-02 0.269919D-01 0.180031D+00-0.206738D+00 0.283165D-01 3 0.186374D+00-0.309037D+00 0.513108D-01 0.339768D-02-0.307528D+00 4 0.544790D-02-0.346902D-02 0.199496D-01 0.306737D-01 0.208250D-02 5 0.462159D-02 0.155072D-01-0.656402D-02 0.199972D-01 0.128286D-01 6-0.292488D+00 0.167065D+00 0.167784D+00 0.165852D+00 0.168021D+00 11 12 1-0.205133D+00-0.170899D+00 2 0.159688D+00-0.209093D+00 3 0.577330D-01 0.353801D-02 4-0.668510D-01 0.205631D-01 5 0.284350D-01 0.136124D-01 6 0.147400D+00 0.167361D+00 Leave Link 120 at Wed Apr 15 15:39:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Rotating derivatives to standard orientation. Dipole =-2.83161249D-02 7.50119816D-03 6.06430885D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013424617 0.016205597 0.049691339 2 6 -0.006195096 -0.010230921 -0.009902014 3 6 0.010575136 0.006387927 0.002244131 4 6 0.006574549 -0.000945403 -0.014204708 5 6 -0.009619534 0.000657638 0.074067141 6 6 0.019582256 -0.039181275 -0.088521019 7 1 0.008910534 0.017240338 0.000009438 8 1 -0.009738959 0.016608308 -0.004953459 9 1 -0.019509572 0.000121396 0.001237539 10 1 -0.006069306 -0.009447603 -0.002619580 11 1 0.008236386 0.001891273 -0.017876037 12 1 0.010678223 0.000692724 0.010827229 ------------------------------------------------------------------- Cartesian Forces: Max 0.088521019 RMS 0.024036968 Leave Link 716 at Wed Apr 15 15:39:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049389519 RMS 0.011211328 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01585 0.01890 0.02152 0.02154 0.02154 Eigenvalues --- 0.02156 0.02227 0.02321 0.02695 0.13407 Eigenvalues --- 0.14553 0.15489 0.16000 0.16000 0.16000 Eigenvalues --- 0.21057 0.21197 0.22012 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.33816 Eigenvalues --- 0.41993 0.43553 0.46259 0.46446 0.46470 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.06425880D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.02544571 RMS(Int)= 0.00149403 Iteration 2 RMS(Cart)= 0.00143583 RMS(Int)= 0.00096316 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00096316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01678 0.00000 -0.01471 -0.01488 2.62159 R2 2.79006 -0.04939 0.00000 -0.05616 -0.05626 2.73380 R3 2.07796 -0.01939 0.00000 -0.02273 -0.02273 2.05523 R4 2.63562 -0.00369 0.00000 -0.00321 -0.00328 2.63234 R5 2.07805 -0.01926 0.00000 -0.02259 -0.02259 2.05546 R6 2.63697 -0.01295 0.00000 -0.01137 -0.01126 2.62571 R7 2.07809 -0.01951 0.00000 -0.02288 -0.02288 2.05521 R8 2.63584 -0.00759 0.00000 -0.00667 -0.00650 2.62934 R9 2.07809 -0.01122 0.00000 -0.01316 -0.01316 2.06494 R10 2.63643 -0.01217 0.00000 -0.01062 -0.01055 2.62588 R11 2.07825 -0.00687 0.00000 -0.00806 -0.00806 2.07019 R12 2.07795 -0.01068 0.00000 -0.01253 -0.01253 2.06542 A1 2.06283 0.00275 0.00000 0.01204 0.01043 2.07326 A2 2.09435 0.00057 0.00000 0.00435 0.00412 2.09847 A3 2.09540 -0.00108 0.00000 -0.00010 -0.00047 2.09494 A4 2.09455 0.00053 0.00000 0.00559 0.00465 2.09919 A5 2.09406 -0.00040 0.00000 -0.00310 -0.00263 2.09143 A6 2.09458 -0.00013 0.00000 -0.00249 -0.00202 2.09256 A7 2.09429 -0.00150 0.00000 0.00210 0.00144 2.09573 A8 2.09462 0.00088 0.00000 -0.00076 -0.00045 2.09417 A9 2.09427 0.00062 0.00000 -0.00133 -0.00101 2.09326 A10 2.09429 -0.00433 0.00000 -0.00279 -0.00320 2.09109 A11 2.09407 0.00272 0.00000 0.00261 0.00281 2.09688 A12 2.09483 0.00162 0.00000 0.00018 0.00038 2.09521 A13 2.09448 -0.00215 0.00000 0.01024 0.00754 2.10202 A14 2.09459 -0.00414 0.00000 0.00213 -0.00016 2.09443 A15 1.96272 0.01506 0.00000 0.04589 0.04412 2.00685 A16 1.99928 0.01487 0.00000 0.04070 0.03746 2.03674 A17 2.06297 -0.00273 0.00000 0.01013 0.00747 2.07045 A18 2.09425 -0.00254 0.00000 0.01217 0.00970 2.10395 D1 -0.26254 0.00986 0.00000 0.06765 0.06741 -0.19513 D2 2.87767 0.00934 0.00000 0.06667 0.06667 2.94435 D3 -3.14112 0.00058 0.00000 -0.00095 -0.00140 3.14067 D4 -0.00091 0.00006 0.00000 -0.00193 -0.00213 -0.00304 D5 0.51832 -0.01779 0.00000 -0.13224 -0.13294 0.38538 D6 3.14128 -0.00042 0.00000 -0.01028 -0.01026 3.13102 D7 -2.88645 -0.00824 0.00000 -0.06291 -0.06357 -2.95001 D8 -0.26349 0.00912 0.00000 0.05906 0.05912 -0.20437 D9 -0.00099 0.00056 0.00000 0.00351 0.00355 0.00256 D10 3.14093 -0.00107 0.00000 -0.00401 -0.00376 3.13716 D11 -3.14120 0.00108 0.00000 0.00449 0.00429 -3.13691 D12 0.00072 -0.00055 0.00000 -0.00303 -0.00303 -0.00231 D13 0.00060 -0.00147 0.00000 -0.00480 -0.00444 -0.00385 D14 -3.14153 -0.00118 0.00000 -0.00130 -0.00098 3.14067 D15 -3.14132 0.00016 0.00000 0.00272 0.00287 -3.13846 D16 -0.00026 0.00046 0.00000 0.00622 0.00633 0.00606 D17 0.28417 -0.01345 0.00000 -0.07565 -0.07494 0.20924 D18 2.85766 0.00860 0.00000 0.05396 0.05358 2.91124 D19 -2.85689 -0.01374 0.00000 -0.07915 -0.07839 -2.93528 D20 -0.28340 0.00830 0.00000 0.05045 0.05012 -0.23328 D21 -0.52890 0.01885 0.00000 0.13437 0.13549 -0.39341 D22 3.14138 0.00108 0.00000 0.01047 0.01079 -3.13101 D23 3.14106 0.00372 0.00000 0.02620 0.02584 -3.11628 D24 0.52816 -0.01406 0.00000 -0.09770 -0.09885 0.42930 Item Value Threshold Converged? Maximum Force 0.049390 0.000450 NO RMS Force 0.011211 0.000300 NO Maximum Displacement 0.090140 0.001800 NO RMS Displacement 0.025665 0.001200 NO Predicted change in Energy=-1.589212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 15 15:39:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856455 0.801661 0.027869 2 6 0 -0.469410 0.805376 0.002391 3 6 0 0.229580 2.010245 -0.007044 4 6 0 -0.460748 3.215938 0.012134 5 6 0 -1.851928 3.216170 0.036135 6 6 0 -2.551782 2.042881 0.290027 7 1 0 -2.401530 -0.139446 0.034352 8 1 0 0.074067 -0.136757 -0.008265 9 1 0 1.317033 2.007687 -0.022861 10 1 0 0.086508 4.161718 0.005629 11 1 0 -2.395643 4.138586 0.267723 12 1 0 -3.644709 2.038957 0.299555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387284 0.000000 3 C 2.411107 1.392977 0.000000 4 C 2.788723 2.410597 1.389466 0.000000 5 C 2.414527 2.779284 2.405992 1.391387 0.000000 6 C 1.446663 2.439349 2.797372 2.413650 1.389555 7 H 1.087580 2.150999 3.397885 3.876303 3.400326 8 H 2.146824 1.087702 2.152626 3.395144 3.866982 9 H 3.395305 2.153501 1.087571 2.149791 3.392083 10 H 3.881441 3.402071 2.156263 1.092718 2.156972 11 H 3.388705 3.858894 3.390742 2.158801 1.095496 12 H 2.191475 3.419437 3.886508 3.406684 2.160852 6 7 8 9 10 6 C 0.000000 7 H 2.202384 0.000000 8 H 3.425621 2.475965 0.000000 9 H 3.881606 4.294317 2.478672 0.000000 10 H 3.395721 4.969020 4.298515 2.480898 0.000000 11 H 2.101632 4.284396 4.945118 4.290586 2.496057 12 H 1.092976 2.522155 4.319465 4.972304 4.302846 11 12 11 H 0.000000 12 H 2.443281 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082274 1.395015 -0.072088 2 6 0 -1.240902 0.635755 0.003173 3 6 0 -1.168655 -0.755111 0.028769 4 6 0 0.066807 -1.389195 -0.017994 5 6 0 1.230942 -0.631035 -0.095080 6 6 0 1.193253 0.740840 0.122640 7 1 0 -0.139516 2.480888 -0.092898 8 1 0 -2.209388 1.129148 0.044326 9 1 0 -2.079727 -1.345671 0.091991 10 1 0 0.124773 -2.480175 0.002892 11 1 0 2.203896 -1.101438 0.084338 12 1 0 2.104937 1.339634 0.052833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7102408 5.6568004 2.8543056 Leave Link 202 at Wed Apr 15 15:39:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Wed Apr 15 15:39:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0892223187 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:39:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Wed Apr 15 15:39:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:39:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -229.805551429711 Leave Link 401 at Wed Apr 15 15:39:38 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 5874261. IEnd= 33167 IEndB= 33167 NGot= 157286400 MDV= 152383550 LenX= 152383550 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -229.396588041262 DIIS: error= 5.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -229.396588041262 IErMin= 1 ErrMin= 5.67D-03 ErrMax= 5.67D-03 EMaxC= 1.00D-01 BMatC= 1.00D-02 BMatP= 1.00D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.474 Goal= None Shift= 0.000 Gap= 0.474 Goal= None Shift= 0.000 GapD= 0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.01D-03 MaxDP=1.24D-02 OVMax= 1.25D-02 Cycle 2 Pass 1 IDiag 1: E= -229.399575596778 Delta-E= -0.002987555516 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -229.399575596778 IErMin= 2 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 1.00D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: -0.111D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.470 Goal= None Shift= 0.000 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=4.38D-03 DE=-2.99D-03 OVMax= 4.95D-03 Cycle 3 Pass 1 IDiag 1: E= -229.399857815892 Delta-E= -0.000282219114 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -229.399857815892 IErMin= 3 ErrMin= 4.29D-04 ErrMax= 4.29D-04 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 5.47D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: -0.600D-01 0.161D+00 0.900D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.598D-01 0.160D+00 0.900D+00 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=7.26D-04 DE=-2.82D-04 OVMax= 2.34D-03 Cycle 4 Pass 1 IDiag 1: E= -229.399891127696 Delta-E= -0.000033311804 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -229.399891127696 IErMin= 4 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 9.68D-06 BMatP= 7.35D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.334D-02-0.945D-01 0.140D+00 0.951D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.334D-02-0.943D-01 0.139D+00 0.952D+00 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=3.07D-04 DE=-3.33D-05 OVMax= 9.26D-04 Cycle 5 Pass 1 IDiag 1: E= -229.399896579449 Delta-E= -0.000005451753 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -229.399896579449 IErMin= 5 ErrMin= 7.75D-05 ErrMax= 7.75D-05 EMaxC= 1.00D-01 BMatC= 9.94D-07 BMatP= 9.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-02-0.282D-01-0.602D-01 0.124D+00 0.958D+00 Coeff: 0.581D-02-0.282D-01-0.602D-01 0.124D+00 0.958D+00 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=1.02D-04 DE=-5.45D-06 OVMax= 4.31D-04 Cycle 6 Pass 1 IDiag 1: E= -229.399897352560 Delta-E= -0.000000773111 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -229.399897352560 IErMin= 6 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 9.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.204D-01-0.114D-01-0.180D+00-0.157D+00 0.133D+01 Coeff: -0.149D-02 0.204D-01-0.114D-01-0.180D+00-0.157D+00 0.133D+01 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=9.73D-06 MaxDP=7.39D-05 DE=-7.73D-07 OVMax= 2.39D-04 Cycle 7 Pass 1 IDiag 1: E= -229.399897517801 Delta-E= -0.000000165241 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -229.399897517801 IErMin= 7 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.954D-03 0.330D-02-0.263D-02-0.425D-01-0.350D-01 Coeff-Com: 0.108D+01 Coeff: -0.233D-03 0.954D-03 0.330D-02-0.263D-02-0.425D-01-0.350D-01 Coeff: 0.108D+01 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=2.25D-05 DE=-1.65D-07 OVMax= 7.32D-05 Cycle 8 Pass 1 IDiag 1: E= -229.399897529266 Delta-E= -0.000000011465 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -229.399897529266 IErMin= 8 ErrMin= 6.20D-06 ErrMax= 6.20D-06 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 8.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.421D-02 0.255D-02 0.374D-01 0.310D-01-0.278D+00 Coeff-Com: 0.586D-01 0.115D+01 Coeff: 0.310D-03-0.421D-02 0.255D-02 0.374D-01 0.310D-01-0.278D+00 Coeff: 0.586D-01 0.115D+01 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.38D-05 DE=-1.15D-08 OVMax= 4.41D-05 Cycle 9 Pass 1 IDiag 1: E= -229.399897532583 Delta-E= -0.000000003317 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -229.399897532583 IErMin= 9 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.210D-02-0.192D-02-0.195D-01-0.106D-01 0.156D+00 Coeff-Com: -0.197D+00-0.620D+00 0.169D+01 Coeff: -0.135D-03 0.210D-02-0.192D-02-0.195D-01-0.106D-01 0.156D+00 Coeff: -0.197D+00-0.620D+00 0.169D+01 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=7.39D-06 DE=-3.32D-09 OVMax= 2.33D-05 Cycle 10 Pass 1 IDiag 1: E= -229.399897533132 Delta-E= -0.000000000550 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -229.399897533132 IErMin=10 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 7.24D-12 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-04-0.314D-03 0.343D-03 0.303D-02 0.104D-02-0.247D-01 Coeff-Com: 0.440D-01 0.932D-01-0.409D+00 0.129D+01 Coeff: 0.180D-04-0.314D-03 0.343D-03 0.303D-02 0.104D-02-0.247D-01 Coeff: 0.440D-01 0.932D-01-0.409D+00 0.129D+01 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=8.41D-07 DE=-5.50D-10 OVMax= 2.84D-06 Cycle 11 Pass 1 IDiag 1: E= -229.399897533142 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -229.399897533142 IErMin=11 ErrMin= 6.98D-08 ErrMax= 6.98D-08 EMaxC= 1.00D-01 BMatC= 7.39D-13 BMatP= 7.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.205D-03 0.198D-03 0.194D-02 0.866D-03-0.155D-01 Coeff-Com: 0.226D-01 0.622D-01-0.199D+00 0.292D+00 0.835D+00 Coeff: 0.125D-04-0.205D-03 0.198D-03 0.194D-02 0.866D-03-0.155D-01 Coeff: 0.226D-01 0.622D-01-0.199D+00 0.292D+00 0.835D+00 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.14D-07 DE=-9.89D-12 OVMax= 2.72D-07 Cycle 12 Pass 1 IDiag 1: E= -229.399897533142 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -229.399897533142 IErMin=12 ErrMin= 2.99D-08 ErrMax= 2.99D-08 EMaxC= 1.00D-01 BMatC= 7.13D-14 BMatP= 7.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-05 0.501D-04-0.538D-04-0.474D-03-0.204D-03 0.394D-02 Coeff-Com: -0.677D-02-0.144D-01 0.586D-01-0.162D+00-0.357D-01 0.116D+01 Coeff: -0.291D-05 0.501D-04-0.538D-04-0.474D-03-0.204D-03 0.394D-02 Coeff: -0.677D-02-0.144D-01 0.586D-01-0.162D+00-0.357D-01 0.116D+01 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=4.83D-08 DE= 7.96D-13 OVMax= 1.54D-07 SCF Done: E(UHF) = -229.399897533 A.U. after 12 cycles Convg = 0.5367D-08 -V/T = 2.0032 S**2 = 0.0000 KE= 2.286576665942D+02 PE=-9.392374522653D+02 EE= 2.780906658193D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 15 15:39:42 2009, MaxMem= 157286400 cpu: 0.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:39:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:39:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:39:50 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.82448486D-02 1.37964250D-02 6.12537159D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.067400252 RMS 0.019552891 Leave Link 716 at Wed Apr 15 15:39:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed Apr 15 15:39:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.4413039501 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:40:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 492 NPtTot= 61912 NUsed= 65389 NTot= 65421 NSgBfM= 37 37 37 37. Leave Link 302 at Wed Apr 15 15:40:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:40:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7852 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -116.635807158139 Leave Link 401 at Wed Apr 15 15:40:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 65388 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2241883. IEnd= 87756 IEndB= 87756 NGot= 157286400 MDV= 156721765 LenX= 156721765 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -116.603672477460 DIIS: error= 5.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.603672477460 IErMin= 1 ErrMin= 5.69D-03 ErrMax= 5.69D-03 EMaxC= 1.00D-01 BMatC= 4.62D-03 BMatP= 4.62D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.237 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 GapD= 0.229 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.46D-03 MaxDP=1.56D-02 OVMax= 1.78D-02 Cycle 2 Pass 0 IDiag 1: E= -116.605462006697 Delta-E= -0.001789529237 Rises=F Damp=F DIIS: error= 8.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.605462006697 IErMin= 2 ErrMin= 8.79D-04 ErrMax= 8.79D-04 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 4.62D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.79D-03 Coeff-Com: 0.853D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.846D-02 0.992D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.90D-04 MaxDP=4.13D-03 DE=-1.79D-03 OVMax= 5.21D-03 Cycle 3 Pass 0 IDiag 1: E= -116.605495836830 Delta-E= -0.000033830133 Rises=F Damp=F DIIS: error= 6.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.605495836830 IErMin= 3 ErrMin= 6.65D-04 ErrMax= 6.65D-04 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.65D-03 Coeff-Com: -0.302D-01 0.474D+00 0.556D+00 Coeff-En: 0.000D+00 0.213D+00 0.787D+00 Coeff: -0.300D-01 0.472D+00 0.558D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=1.75D-03 DE=-3.38D-05 OVMax= 3.02D-03 Cycle 4 Pass 0 IDiag 1: E= -116.605528179318 Delta-E= -0.000032342488 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.605528179318 IErMin= 4 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: -0.120D-01 0.141D+00 0.230D+00 0.641D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D-01 0.141D+00 0.229D+00 0.642D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=5.92D-04 DE=-3.23D-05 OVMax= 1.37D-03 Cycle 5 Pass 0 IDiag 1: E= -116.605529723291 Delta-E= -0.000001543973 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.605529723291 IErMin= 5 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 5.94D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.119D-02-0.532D-01-0.253D-01 0.376D+00 0.702D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.154D+00 0.846D+00 Coeff: 0.119D-02-0.531D-01-0.253D-01 0.375D+00 0.702D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=2.30D-04 DE=-1.54D-06 OVMax= 6.83D-04 Cycle 6 Pass 0 IDiag 1: E= -116.605530376696 Delta-E= -0.000000653405 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.605530376696 IErMin= 6 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.203D-01-0.190D-01 0.556D-01 0.163D+00 0.820D+00 Coeff: 0.100D-02-0.203D-01-0.190D-01 0.556D-01 0.163D+00 0.820D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=5.30D-05 DE=-6.53D-07 OVMax= 1.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -116.605522071431 Delta-E= 0.000008305265 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.605522071431 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=5.30D-05 DE= 8.31D-06 OVMax= 1.43D-04 Cycle 8 Pass 1 IDiag 1: E= -116.605522072978 Delta-E= -0.000000001548 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.605522072978 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 4.85D-08 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D+00 0.448D+00 Coeff: 0.552D+00 0.448D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=3.70D-05 DE=-1.55D-09 OVMax= 6.01D-05 Cycle 9 Pass 1 IDiag 1: E= -116.605522086059 Delta-E= -0.000000013081 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.605522086059 IErMin= 3 ErrMin= 5.15D-06 ErrMax= 5.15D-06 EMaxC= 1.00D-01 BMatC= 9.49D-10 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-01 0.439D-01 0.103D+01 Coeff: -0.769D-01 0.439D-01 0.103D+01 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.00D-05 DE=-1.31D-08 OVMax= 4.52D-05 Cycle 10 Pass 1 IDiag 1: E= -116.605522086963 Delta-E= -0.000000000904 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.605522086963 IErMin= 4 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 9.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-01-0.206D-01 0.537D+00 0.574D+00 Coeff: -0.903D-01-0.206D-01 0.537D+00 0.574D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=6.05D-06 DE=-9.04D-10 OVMax= 1.75D-05 Cycle 11 Pass 1 IDiag 1: E= -116.605522087177 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.605522087177 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 6.79D-11 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.313D-01-0.268D+00 0.196D+00 0.110D+01 Coeff: 0.238D-02-0.313D-01-0.268D+00 0.196D+00 0.110D+01 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=4.30D-06 DE=-2.14D-10 OVMax= 1.69D-05 Cycle 12 Pass 1 IDiag 1: E= -116.605522087258 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.605522087258 IErMin= 6 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 6.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.133D-01-0.184D+00 0.235D-01 0.549D+00 0.615D+00 Coeff: 0.102D-01-0.133D-01-0.184D+00 0.235D-01 0.549D+00 0.615D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=9.40D-08 MaxDP=1.22D-06 DE=-8.13D-11 OVMax= 2.68D-06 Cycle 13 Pass 1 IDiag 1: E= -116.605522087263 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.605522087263 IErMin= 7 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.256D-02 0.195D-01-0.193D-01-0.667D-01-0.643D-02 Coeff-Com: 0.107D+01 Coeff: -0.236D-03 0.256D-02 0.195D-01-0.193D-01-0.667D-01-0.643D-02 Coeff: 0.107D+01 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=1.66D-07 DE=-4.83D-12 OVMax= 3.24D-07 Cycle 14 Pass 1 IDiag 1: E= -116.605522087263 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.62D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -116.605522087263 IErMin= 8 ErrMin= 8.62D-09 ErrMax= 8.62D-09 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 1.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-03 0.122D-02 0.160D-01 0.484D-03-0.510D-01-0.522D-01 Coeff-Com: 0.210D-01 0.107D+01 Coeff: -0.853D-03 0.122D-02 0.160D-01 0.484D-03-0.510D-01-0.522D-01 Coeff: 0.210D-01 0.107D+01 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=4.09D-08 DE=-2.56D-13 OVMax= 7.57D-08 SCF Done: E(UB+HF-LYP) = -116.605522087 A.U. after 14 cycles Convg = 0.5047D-08 -V/T = 2.0080 S**2 = 0.7833 KE= 1.156799412699D+02 PE=-4.003669813862D+02 EE= 1.026402140789D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7833, after 0.7502 Leave Link 502 at Wed Apr 15 15:40:24 2009, MaxMem= 157286400 cpu: 6.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:40:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:40:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:40:38 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-9.57400928D-03-1.87462866D-02-1.18317811D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.072108088 RMS 0.020907787 Leave Link 716 at Wed Apr 15 15:40:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Wed Apr 15 15:40:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.4413039501 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= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:40:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Leave Link 302 at Wed Apr 15 15:40:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:40:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 1.0089 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -116.027140713188 Leave Link 401 at Wed Apr 15 15:41:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 1344711. IEnd= 22368 IEndB= 22368 NGot= 157286400 MDV= 156787153 LenX= 156787153 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -115.807031818162 DIIS: error= 6.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -115.807031818162 IErMin= 1 ErrMin= 6.12D-03 ErrMax= 6.12D-03 EMaxC= 1.00D-01 BMatC= 5.21D-03 BMatP= 5.21D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.553 Goal= None Shift= 0.000 GapD= 0.553 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.08D-03 MaxDP=1.17D-02 OVMax= 1.21D-02 Cycle 2 Pass 1 IDiag 1: E= -115.808755973837 Delta-E= -0.001724155674 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.808755973837 IErMin= 2 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 3.61D-04 BMatP= 5.21D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.180D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.177D+00 0.118D+01 Gap= 0.561 Goal= None Shift= 0.000 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=5.32D-04 MaxDP=6.02D-03 DE=-1.72D-03 OVMax= 5.50D-03 Cycle 3 Pass 1 IDiag 1: E= -115.808980572740 Delta-E= -0.000224598903 Rises=F Damp=F DIIS: error= 5.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.808980572740 IErMin= 3 ErrMin= 5.92D-04 ErrMax= 5.92D-04 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 3.61D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 Coeff-Com: -0.330D-01-0.777D-01 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.328D-01-0.772D-01 0.111D+01 Gap= 0.561 Goal= None Shift= 0.000 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=2.90D-03 DE=-2.25D-04 OVMax= 2.66D-03 Cycle 4 Pass 1 IDiag 1: E= -115.809010948774 Delta-E= -0.000030376034 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.809010948774 IErMin= 4 ErrMin= 2.68D-04 ErrMax= 2.68D-04 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 3.87D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: 0.218D-01-0.130D+00-0.747D-01 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.218D-01-0.130D+00-0.745D-01 0.118D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=9.84D-05 MaxDP=1.37D-03 DE=-3.04D-05 OVMax= 1.45D-03 Cycle 5 Pass 1 IDiag 1: E= -115.809017473730 Delta-E= -0.000006524956 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.809017473730 IErMin= 5 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 6.28D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.535D-02 0.654D-01-0.111D+00-0.506D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.534D-02 0.653D-01-0.111D+00-0.506D+00 0.156D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=5.03D-05 MaxDP=4.91D-04 DE=-6.52D-06 OVMax= 9.38D-04 Cycle 6 Pass 1 IDiag 1: E= -115.809018930760 Delta-E= -0.000001457031 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.809018930760 IErMin= 6 ErrMin= 5.01D-05 ErrMax= 5.01D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.144D-01 0.143D-01-0.132D+00-0.388D-01 0.114D+01 Coeff: -0.256D-02 0.144D-01 0.143D-01-0.132D+00-0.388D-01 0.114D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.49D-04 DE=-1.46D-06 OVMax= 3.24D-04 Cycle 7 Pass 1 IDiag 1: E= -115.809019114411 Delta-E= -0.000000183651 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.809019114411 IErMin= 7 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.216D-01 0.285D-01 0.170D+00-0.416D+00-0.289D+00 Coeff-Com: 0.153D+01 Coeff: 0.205D-02-0.216D-01 0.285D-01 0.170D+00-0.416D+00-0.289D+00 Coeff: 0.153D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.31D-04 DE=-1.84D-07 OVMax= 2.34D-04 Cycle 8 Pass 1 IDiag 1: E= -115.809019172317 Delta-E= -0.000000057906 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.809019172317 IErMin= 8 ErrMin= 6.71D-06 ErrMax= 6.71D-06 EMaxC= 1.00D-01 BMatC= 5.54D-09 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.130D-01-0.221D-01-0.101D+00 0.303D+00 0.192D-01 Coeff-Com: -0.105D+01 0.184D+01 Coeff: -0.108D-02 0.130D-01-0.221D-01-0.101D+00 0.303D+00 0.192D-01 Coeff: -0.105D+01 0.184D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=6.16D-05 DE=-5.79D-08 OVMax= 8.05D-05 Cycle 9 Pass 1 IDiag 1: E= -115.809019179787 Delta-E= -0.000000007471 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.809019179787 IErMin= 9 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 5.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.581D-02 0.105D-01 0.450D-01-0.143D+00 0.140D-01 Coeff-Com: 0.485D+00-0.108D+01 0.168D+01 Coeff: 0.461D-03-0.581D-02 0.105D-01 0.450D-01-0.143D+00 0.140D-01 Coeff: 0.485D+00-0.108D+01 0.168D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.09D-05 DE=-7.47D-09 OVMax= 1.19D-05 Cycle 10 Pass 1 IDiag 1: E= -115.809019180215 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.809019180215 IErMin=10 ErrMin= 4.94D-07 ErrMax= 4.94D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 3.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.193D-02-0.360D-02-0.148D-01 0.484D-01-0.637D-02 Coeff-Com: -0.168D+00 0.404D+00-0.816D+00 0.155D+01 Coeff: -0.149D-03 0.193D-02-0.360D-02-0.148D-01 0.484D-01-0.637D-02 Coeff: -0.168D+00 0.404D+00-0.816D+00 0.155D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=2.11D-06 DE=-4.27D-10 OVMax= 3.31D-06 Cycle 11 Pass 1 IDiag 1: E= -115.809019180243 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.809019180243 IErMin=11 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-04 0.533D-03-0.962D-03-0.412D-02 0.130D-01-0.956D-03 Coeff-Com: -0.449D-01 0.100D+00-0.164D+00 0.448D-01 0.106D+01 Coeff: -0.425D-04 0.533D-03-0.962D-03-0.412D-02 0.130D-01-0.956D-03 Coeff: -0.449D-01 0.100D+00-0.164D+00 0.448D-01 0.106D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=6.07D-08 MaxDP=4.47D-07 DE=-2.83D-11 OVMax= 1.10D-06 Cycle 12 Pass 1 IDiag 1: E= -115.809019180245 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -115.809019180245 IErMin=12 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 4.28D-13 BMatP= 2.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-04-0.368D-03 0.679D-03 0.284D-02-0.921D-02 0.124D-02 Coeff-Com: 0.316D-01-0.757D-01 0.151D+00-0.276D+00-0.508D-01 0.122D+01 Coeff: 0.285D-04-0.368D-03 0.679D-03 0.284D-02-0.921D-02 0.124D-02 Coeff: 0.316D-01-0.757D-01 0.151D+00-0.276D+00-0.508D-01 0.122D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.64D-07 DE=-2.13D-12 OVMax= 6.59D-07 Cycle 13 Pass 1 IDiag 1: E= -115.809019180245 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -115.809019180245 IErMin=13 ErrMin= 3.71D-08 ErrMax= 3.71D-08 EMaxC= 1.00D-01 BMatC= 6.94D-14 BMatP= 4.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-04 0.184D-03-0.342D-03-0.141D-02 0.463D-02-0.683D-03 Coeff-Com: -0.160D-01 0.390D-01-0.824D-01 0.185D+00-0.979D-01-0.851D+00 Coeff-Com: 0.182D+01 Coeff: -0.141D-04 0.184D-03-0.342D-03-0.141D-02 0.463D-02-0.683D-03 Coeff: -0.160D-01 0.390D-01-0.824D-01 0.185D+00-0.979D-01-0.851D+00 Coeff: 0.182D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.62D-07 DE=-3.69D-13 OVMax= 3.72D-07 Cycle 14 Pass 1 IDiag 1: E= -115.809019180246 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -115.809019180246 IErMin=14 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 7.37D-15 BMatP= 6.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-05-0.602D-04 0.113D-03 0.462D-03-0.152D-02 0.230D-03 Coeff-Com: 0.532D-02-0.131D-01 0.288D-01-0.722D-01 0.663D-01 0.330D+00 Coeff-Com: -0.104D+01 0.170D+01 Coeff: 0.461D-05-0.602D-04 0.113D-03 0.462D-03-0.152D-02 0.230D-03 Coeff: 0.532D-02-0.131D-01 0.288D-01-0.722D-01 0.663D-01 0.330D+00 Coeff: -0.104D+01 0.170D+01 Gap= 0.560 Goal= None Shift= 0.000 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=5.65D-08 DE=-2.84D-13 OVMax= 1.20D-07 SCF Done: E(UHF) = -115.809019180 A.U. after 14 cycles Convg = 0.5254D-08 -V/T = 2.0010 S**2 = 0.9938 KE= 1.156897744986D+02 PE=-3.999377683720D+02 EE= 1.029976707430D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9938, after 0.7596 Leave Link 502 at Wed Apr 15 15:41:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:41:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:41:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:41:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.90788008D-02-1.12103822D-02 1.76306172D-04 ***** Axes restored to original set ***** Cartesian Forces: Max 0.073069231 RMS 0.020381923 Leave Link 716 at Wed Apr 15 15:41:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: -115.809019180246 ONIOM: gridpoint 2 method: high system: model energy: -116.605522087263 ONIOM: gridpoint 3 method: low system: real energy: -229.399897533142 ONIOM: extrapolated energy = -230.196400440159 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Dipole = 1.58241769D-02-1.61087308D-02 4.80168722D-02 ONIOM: Dipole moment (Debye): X= 0.0402 Y= -0.0409 Z= 0.1220 Tot= 0.1349 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed Apr 15 15:41:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Rotating derivatives to standard orientation. Dipole =-1.87400571D-02 6.26052061D-03 4.92456286D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011628534 0.016250177 0.036037743 2 6 -0.001850073 -0.006036596 -0.007908770 3 6 0.006812066 0.001624577 0.002260295 4 6 0.001729221 -0.000061878 -0.011475979 5 6 -0.007805684 0.000460929 0.056669702 6 6 0.015724060 -0.028386804 -0.065943045 7 1 0.005236649 0.010209678 -0.000229251 8 1 -0.005484064 0.009763107 -0.003573140 9 1 -0.011314927 -0.000160132 0.000831354 10 1 -0.003804855 -0.005566171 -0.001579624 11 1 0.005575648 0.000529881 -0.014255615 12 1 0.006810493 0.001373232 0.009166332 ------------------------------------------------------------------- Cartesian Forces: Max 0.065943045 RMS 0.017855016 Leave Link 716 at Wed Apr 15 15:41:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034869284 RMS 0.007652155 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.71D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.708 Quartic linear search produced a step of 1.41538. Iteration 1 RMS(Cart)= 0.03511528 RMS(Int)= 0.00380855 Iteration 2 RMS(Cart)= 0.00264034 RMS(Int)= 0.00316734 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00316734 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00316734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62159 -0.00850 -0.02107 0.00000 -0.02167 2.59992 R2 2.73380 -0.03487 -0.07963 0.00000 -0.07994 2.65385 R3 2.05523 -0.01146 -0.03218 0.00000 -0.03218 2.02305 R4 2.63234 -0.00384 -0.00464 0.00000 -0.00490 2.62744 R5 2.05546 -0.01116 -0.03197 0.00000 -0.03197 2.02349 R6 2.62571 -0.00602 -0.01594 0.00000 -0.01560 2.61011 R7 2.05521 -0.01133 -0.03239 0.00000 -0.03239 2.02282 R8 2.62934 -0.00503 -0.00920 0.00000 -0.00859 2.62075 R9 2.06494 -0.00671 -0.01862 0.00000 -0.01862 2.04632 R10 2.62588 -0.00883 -0.01493 0.00000 -0.01470 2.61118 R11 2.07019 -0.00533 -0.01141 0.00000 -0.01141 2.05878 R12 2.06542 -0.00674 -0.01773 0.00000 -0.01773 2.04770 A1 2.07326 0.00277 0.01476 0.00000 0.00942 2.08268 A2 2.09847 -0.00023 0.00583 0.00000 0.00494 2.10340 A3 2.09494 -0.00131 -0.00066 0.00000 -0.00184 2.09309 A4 2.09919 -0.00078 0.00658 0.00000 0.00357 2.10276 A5 2.09143 0.00058 -0.00372 0.00000 -0.00221 2.08922 A6 2.09256 0.00020 -0.00286 0.00000 -0.00135 2.09121 A7 2.09573 -0.00190 0.00204 0.00000 -0.00002 2.09571 A8 2.09417 0.00076 -0.00063 0.00000 0.00037 2.09454 A9 2.09326 0.00114 -0.00143 0.00000 -0.00045 2.09281 A10 2.09109 -0.00207 -0.00452 0.00000 -0.00570 2.08539 A11 2.09688 0.00153 0.00398 0.00000 0.00455 2.10143 A12 2.09521 0.00054 0.00054 0.00000 0.00112 2.09633 A13 2.10202 -0.00250 0.01068 0.00000 0.00183 2.10385 A14 2.09443 -0.00253 -0.00023 0.00000 -0.00764 2.08679 A15 2.00685 0.01017 0.06245 0.00000 0.05634 2.06319 A16 2.03674 0.00982 0.05303 0.00000 0.04223 2.07897 A17 2.07045 -0.00146 0.01058 0.00000 0.00219 2.07264 A18 2.10395 -0.00312 0.01373 0.00000 0.00582 2.10977 D1 -0.19513 0.00716 0.09541 0.00000 0.09427 -0.10085 D2 2.94435 0.00689 0.09437 0.00000 0.09422 3.03857 D3 3.14067 0.00019 -0.00198 0.00000 -0.00377 3.13690 D4 -0.00304 -0.00008 -0.00302 0.00000 -0.00383 -0.00687 D5 0.38538 -0.01327 -0.18816 0.00000 -0.19022 0.19516 D6 3.13102 -0.00024 -0.01452 0.00000 -0.01505 3.11597 D7 -2.95001 -0.00619 -0.08997 0.00000 -0.09200 -3.04201 D8 -0.20437 0.00683 0.08367 0.00000 0.08317 -0.12120 D9 0.00256 0.00024 0.00503 0.00000 0.00515 0.00771 D10 3.13716 -0.00053 -0.00533 0.00000 -0.00442 3.13274 D11 -3.13691 0.00051 0.00607 0.00000 0.00521 -3.13171 D12 -0.00231 -0.00026 -0.00428 0.00000 -0.00437 -0.00668 D13 -0.00385 -0.00065 -0.00629 0.00000 -0.00498 -0.00883 D14 3.14067 -0.00048 -0.00139 0.00000 -0.00029 3.14038 D15 -3.13846 0.00012 0.00406 0.00000 0.00458 -3.13387 D16 0.00606 0.00028 0.00896 0.00000 0.00927 0.01534 D17 0.20924 -0.00933 -0.10606 0.00000 -0.10317 0.10606 D18 2.91124 0.00655 0.07583 0.00000 0.07392 2.98515 D19 -2.93528 -0.00950 -0.11096 0.00000 -0.10784 -3.04312 D20 -0.23328 0.00638 0.07094 0.00000 0.06924 -0.16403 D21 -0.39341 0.01434 0.19176 0.00000 0.19461 -0.19880 D22 -3.13101 0.00057 0.01528 0.00000 0.01623 -3.11478 D23 -3.11628 0.00208 0.03657 0.00000 0.03492 -3.08136 D24 0.42930 -0.01170 -0.13992 0.00000 -0.14346 0.28584 Item Value Threshold Converged? Maximum Force 0.034869 0.000450 NO RMS Force 0.007652 0.000300 NO Maximum Displacement 0.120606 0.001800 NO RMS Displacement 0.035647 0.001200 NO Predicted change in Energy=-1.306326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 15 15:41:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854053 0.808288 0.065578 2 6 0 -0.479517 0.812495 0.006384 3 6 0 0.221732 2.012872 -0.016207 4 6 0 -0.459549 3.213481 0.029992 5 6 0 -1.845163 3.210237 0.088230 6 6 0 -2.539378 2.023504 0.226205 7 1 0 -2.394775 -0.115579 0.078673 8 1 0 0.053247 -0.115956 -0.020442 9 1 0 1.291477 2.007314 -0.054118 10 1 0 0.081305 4.151462 0.013823 11 1 0 -2.377638 4.142764 0.272038 12 1 0 -3.622704 2.012133 0.247488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375817 0.000000 3 C 2.401373 1.390382 0.000000 4 C 2.780443 2.401185 1.381210 0.000000 5 C 2.402072 2.760590 2.390951 1.386841 0.000000 6 C 1.404358 2.399561 2.771751 2.404212 1.381777 7 H 1.070552 2.129498 3.374227 3.850988 3.370937 8 H 2.121184 1.070784 2.135488 3.369073 3.831361 9 H 3.368435 2.137211 1.070431 2.127911 3.362410 10 H 3.863302 3.385746 2.143407 1.082863 2.145395 11 H 3.381640 3.842411 3.372869 2.145045 1.089459 12 H 2.147198 3.372964 3.853468 3.390588 2.149527 6 7 8 9 10 6 C 0.000000 7 H 2.149035 0.000000 8 H 3.370434 2.450027 0.000000 9 H 3.841132 4.255909 2.458175 0.000000 10 H 3.382498 4.933844 4.267648 2.463027 0.000000 11 H 2.125916 4.262765 4.912376 4.257808 2.472479 12 H 1.083594 2.462411 4.255956 4.923430 4.283808 11 12 11 H 0.000000 12 H 2.467869 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385028 -0.123914 -0.033722 2 6 0 -0.592724 -1.248081 0.003391 3 6 0 0.792976 -1.134316 0.010759 4 6 0 1.385174 0.113327 -0.010045 5 6 0 0.587340 1.247029 -0.048901 6 6 0 -0.786278 1.143013 0.059092 7 1 0 -2.451990 -0.210937 -0.043744 8 1 0 -1.047531 -2.217144 0.028770 9 1 0 1.402138 -2.013727 0.047918 10 1 0 2.463858 0.208125 -0.003304 11 1 0 1.041402 2.228633 0.082252 12 1 0 -1.416636 2.022707 0.004666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7978906 5.7531790 2.8909684 Leave Link 202 at Wed Apr 15 15:41:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Wed Apr 15 15:41:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.7743083212 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:41:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Wed Apr 15 15:41:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:41:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -229.818651732837 Leave Link 401 at Wed Apr 15 15:41:40 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 5874261. IEnd= 33167 IEndB= 33167 NGot= 157286400 MDV= 152383550 LenX= 152383550 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -221.980039370885 DIIS: error= 2.25D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -221.980039370885 IErMin= 1 ErrMin= 2.25D-01 ErrMax= 2.25D-01 EMaxC= 1.00D-01 BMatC= 1.32D+01 BMatP= 1.32D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.43D-02 MaxDP=3.26D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -229.164226395216 Delta-E= -7.184187024331 Rises=F Damp=F DIIS: error= 7.40D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -229.164226395216 IErMin= 2 ErrMin= 7.40D-02 ErrMax= 7.40D-02 EMaxC= 1.00D-01 BMatC= 1.13D+00 BMatP= 1.32D+01 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: 0.790D-01 0.921D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.205D-01 0.979D+00 Gap= 0.496 Goal= None Shift= 0.000 Gap= 0.496 Goal= None Shift= 0.000 RMSDP=1.05D-02 MaxDP=7.21D-02 DE=-7.18D+00 OVMax= 1.12D-01 Cycle 3 Pass 1 IDiag 1: E= -229.388316738492 Delta-E= -0.224090343276 Rises=F Damp=F DIIS: error= 1.86D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -229.388316738492 IErMin= 3 ErrMin= 1.86D-02 ErrMax= 1.86D-02 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.13D+00 IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 Coeff-Com: 0.297D-02 0.191D+00 0.806D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.242D-02 0.155D+00 0.843D+00 Gap= 0.490 Goal= None Shift= 0.000 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=3.62D-03 MaxDP=1.83D-02 DE=-2.24D-01 OVMax= 3.35D-02 Cycle 4 Pass 1 IDiag 1: E= -229.413361268668 Delta-E= -0.025044530176 Rises=F Damp=F DIIS: error= 3.60D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -229.413361268668 IErMin= 4 ErrMin= 3.60D-03 ErrMax= 3.60D-03 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.08D-01 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.60D-02 Coeff-Com: -0.667D-03-0.230D-01 0.586D-01 0.965D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.643D-03-0.222D-01 0.565D-01 0.966D+00 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=4.84D-04 MaxDP=3.14D-03 DE=-2.50D-02 OVMax= 4.79D-03 Cycle 5 Pass 1 IDiag 1: E= -229.413911502973 Delta-E= -0.000550234305 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -229.413911502973 IErMin= 5 ErrMin= 2.71D-04 ErrMax= 2.71D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.93D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.548D-05 0.274D-02-0.136D-01-0.142D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.547D-05 0.273D-02-0.136D-01-0.141D+00 0.115D+01 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=9.35D-05 MaxDP=5.72D-04 DE=-5.50D-04 OVMax= 9.33D-04 Cycle 6 Pass 1 IDiag 1: E= -229.413918638541 Delta-E= -0.000007135568 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -229.413918638541 IErMin= 6 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.304D-04 0.209D-02-0.775D-02-0.973D-01 0.396D+00 0.707D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.303D-04 0.209D-02-0.774D-02-0.972D-01 0.395D+00 0.707D+00 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=2.41D-04 DE=-7.14D-06 OVMax= 4.24D-04 Cycle 7 Pass 1 IDiag 1: E= -229.413919931547 Delta-E= -0.000001293006 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -229.413919931547 IErMin= 7 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 4.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-05-0.271D-03 0.102D-02 0.129D-01-0.872D-01-0.405D-01 Coeff-Com: 0.111D+01 Coeff: 0.327D-05-0.271D-03 0.102D-02 0.129D-01-0.872D-01-0.405D-01 Coeff: 0.111D+01 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=7.27D-05 DE=-1.29D-06 OVMax= 1.15D-04 Cycle 8 Pass 1 IDiag 1: E= -229.413919993233 Delta-E= -0.000000061686 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -229.413919993233 IErMin= 8 ErrMin= 9.67D-06 ErrMax= 9.67D-06 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-05-0.141D-03 0.525D-03 0.670D-02-0.303D-01-0.407D-01 Coeff-Com: 0.100D+00 0.964D+00 Coeff: -0.172D-05-0.141D-03 0.525D-03 0.670D-02-0.303D-01-0.407D-01 Coeff: 0.100D+00 0.964D+00 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.54D-05 DE=-6.17D-08 OVMax= 5.05D-05 Cycle 9 Pass 1 IDiag 1: E= -229.413920003400 Delta-E= -0.000000010167 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -229.413920003400 IErMin= 9 ErrMin= 5.46D-06 ErrMax= 5.46D-06 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-05 0.702D-04-0.256D-03-0.331D-02 0.219D-01 0.132D-01 Coeff-Com: -0.265D+00-0.874D-01 0.132D+01 Coeff: -0.110D-05 0.702D-04-0.256D-03-0.331D-02 0.219D-01 0.132D-01 Coeff: -0.265D+00-0.874D-01 0.132D+01 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.44D-05 DE=-1.02D-08 OVMax= 4.58D-05 Cycle 10 Pass 1 IDiag 1: E= -229.413920007148 Delta-E= -0.000000003748 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -229.413920007148 IErMin=10 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-06-0.181D-04 0.649D-04 0.804D-03-0.683D-02-0.173D-02 Coeff-Com: 0.108D+00-0.582D-01-0.557D+00 0.152D+01 Coeff: 0.651D-06-0.181D-04 0.649D-04 0.804D-03-0.683D-02-0.173D-02 Coeff: 0.108D+00-0.582D-01-0.557D+00 0.152D+01 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=5.05D-06 DE=-3.75D-09 OVMax= 1.70D-05 Cycle 11 Pass 1 IDiag 1: E= -229.413920007530 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -229.413920007530 IErMin=11 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-07 0.661D-06-0.187D-05-0.364D-05 0.605D-03-0.510D-03 Coeff-Com: -0.169D-01 0.273D-01 0.946D-01-0.591D+00 0.149D+01 Coeff: -0.756D-07 0.661D-06-0.187D-05-0.364D-05 0.605D-03-0.510D-03 Coeff: -0.169D-01 0.273D-01 0.946D-01-0.591D+00 0.149D+01 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.44D-06 DE=-3.82D-10 OVMax= 4.93D-06 Cycle 12 Pass 1 IDiag 1: E= -229.413920007560 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -229.413920007560 IErMin=12 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-07 0.158D-05-0.562D-05-0.651D-04 0.692D-03 0.164D-04 Coeff-Com: -0.126D-01 0.102D-01 0.690D-01-0.237D+00 0.256D+00 0.913D+00 Coeff: -0.772D-07 0.158D-05-0.562D-05-0.651D-04 0.692D-03 0.164D-04 Coeff: -0.126D-01 0.102D-01 0.690D-01-0.237D+00 0.256D+00 0.913D+00 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=1.75D-07 DE=-2.92D-11 OVMax= 7.56D-07 Cycle 13 Pass 1 IDiag 1: E= -229.413920007560 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -229.413920007560 IErMin=13 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-07-0.539D-06 0.182D-05 0.204D-04-0.225D-03 0.158D-05 Coeff-Com: 0.428D-02-0.452D-02-0.223D-01 0.998D-01-0.207D+00-0.490D-01 Coeff-Com: 0.118D+01 Coeff: 0.129D-07-0.539D-06 0.182D-05 0.204D-04-0.225D-03 0.158D-05 Coeff: 0.428D-02-0.452D-02-0.223D-01 0.998D-01-0.207D+00-0.490D-01 Coeff: 0.118D+01 Gap= 0.485 Goal= None Shift= 0.000 Gap= 0.485 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=6.88D-08 DE=-6.82D-13 OVMax= 2.27D-07 SCF Done: E(UHF) = -229.413920008 A.U. after 13 cycles Convg = 0.7708D-08 -V/T = 2.0020 S**2 = 0.0000 KE= 2.289487538874D+02 PE=-9.428742733221D+02 EE= 2.797372911060D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 15 15:41:42 2009, MaxMem= 157286400 cpu: 0.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:41:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:41:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:41:49 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.97786482D-03-1.96073320D-02 3.91568805D-02 ***** Axes restored to original set ***** Cartesian Forces: Max 0.035476858 RMS 0.010729253 Leave Link 716 at Wed Apr 15 15:41:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed Apr 15 15:41:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.8241320070 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:41:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 492 NPtTot= 61912 NUsed= 65389 NTot= 65421 NSgBfM= 37 37 37 37. Leave Link 302 at Wed Apr 15 15:41:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:42:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7963 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -116.643897652825 Leave Link 401 at Wed Apr 15 15:42:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 65388 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2241883. IEnd= 87756 IEndB= 87756 NGot= 157286400 MDV= 156721765 LenX= 156721765 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -113.541285304270 DIIS: error= 1.90D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.541285304270 IErMin= 1 ErrMin= 1.90D-01 ErrMax= 1.90D-01 EMaxC= 1.00D-01 BMatC= 4.77D+00 BMatP= 4.77D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.27D-02 MaxDP=3.27D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -116.497268170899 Delta-E= -2.955982866629 Rises=F Damp=F DIIS: error= 5.94D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.497268170899 IErMin= 2 ErrMin= 5.94D-02 ErrMax= 5.94D-02 EMaxC= 1.00D-01 BMatC= 3.90D-01 BMatP= 4.77D+00 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01 Coeff-Com: 0.584D-01 0.942D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.237D-01 0.976D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.72D-02 MaxDP=1.19D-01 DE=-2.96D+00 OVMax= 1.44D-01 Cycle 3 Pass 0 IDiag 1: E= -116.524328655106 Delta-E= -0.027060484208 Rises=F Damp=F DIIS: error= 4.40D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.524328655106 IErMin= 3 ErrMin= 4.40D-02 ErrMax= 4.40D-02 EMaxC= 1.00D-01 BMatC= 3.04D-01 BMatP= 3.90D-01 IDIUse=3 WtCom= 5.60D-01 WtEn= 4.40D-01 Coeff-Com: 0.432D-03 0.468D+00 0.531D+00 Coeff-En: 0.000D+00 0.421D+00 0.579D+00 Coeff: 0.242D-03 0.447D+00 0.552D+00 Gap= 0.233 Goal= None Shift= 0.000 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=9.34D-03 MaxDP=6.37D-02 DE=-2.71D-02 OVMax= 7.63D-02 Cycle 4 Pass 0 IDiag 1: E= -116.606495589876 Delta-E= -0.082166934770 Rises=F Damp=F DIIS: error= 4.46D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.606495589876 IErMin= 4 ErrMin= 4.46D-03 ErrMax= 4.46D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 3.04D-01 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.46D-02 Coeff-Com: 0.327D-03 0.458D-01 0.996D-01 0.854D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.312D-03 0.438D-01 0.952D-01 0.861D+00 Gap= 0.238 Goal= None Shift= 0.000 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=1.80D-02 DE=-8.22D-02 OVMax= 2.43D-02 Cycle 5 Pass 0 IDiag 1: E= -116.607033602400 Delta-E= -0.000538012524 Rises=F Damp=F DIIS: error= 3.50D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.607033602400 IErMin= 5 ErrMin= 3.50D-03 ErrMax= 3.50D-03 EMaxC= 1.00D-01 BMatC= 6.60D-04 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02 Coeff-Com: 0.139D-03-0.857D-02 0.144D-01 0.464D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.134D-03-0.827D-02 0.139D-01 0.448D+00 0.546D+00 Gap= 0.237 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=6.23D-03 DE=-5.38D-04 OVMax= 1.18D-02 Cycle 6 Pass 0 IDiag 1: E= -116.607238969805 Delta-E= -0.000205367405 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.607238969805 IErMin= 6 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 4.63D-05 BMatP= 6.60D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.806D-06-0.115D-01-0.256D-01-0.220D+00 0.366D-01 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.797D-06-0.114D-01-0.253D-01-0.217D+00 0.361D-01 0.122D+01 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=3.15D-03 DE=-2.05D-04 OVMax= 7.83D-03 Cycle 7 Pass 0 IDiag 1: E= -116.607282433516 Delta-E= -0.000043463711 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.607282433516 IErMin= 7 ErrMin= 1.75D-04 ErrMax= 1.75D-04 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 4.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.291D-04-0.234D-02-0.745D-02-0.954D-01-0.363D-01 0.298D+00 Coeff-Com: 0.844D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.290D-04-0.233D-02-0.744D-02-0.952D-01-0.363D-01 0.297D+00 Coeff: 0.844D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=7.94D-04 DE=-4.35D-05 OVMax= 1.79D-03 Cycle 8 Pass 0 IDiag 1: E= -116.607283935880 Delta-E= -0.000001502364 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -116.607283935880 IErMin= 7 ErrMin= 1.75D-04 ErrMax= 1.89D-04 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 4.11D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.807D-05 0.404D-03-0.409D-03-0.240D-01-0.284D-01-0.161D-01 Coeff-Com: 0.552D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.806D-05 0.403D-03-0.409D-03-0.240D-01-0.284D-01-0.160D-01 Coeff: 0.551D+00 0.517D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=2.74D-04 DE=-1.50D-06 OVMax= 7.19D-04 Cycle 9 Pass 0 IDiag 1: E= -116.607284930315 Delta-E= -0.000000994435 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -116.607284930315 IErMin= 9 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 3.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-06 0.185D-03 0.453D-03 0.374D-02 0.222D-03-0.200D-01 Coeff-Com: 0.327D-02 0.589D-01 0.953D+00 Coeff: -0.211D-06 0.185D-03 0.453D-03 0.374D-02 0.222D-03-0.200D-01 Coeff: 0.327D-02 0.589D-01 0.953D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=3.71D-05 DE=-9.94D-07 OVMax= 6.27D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -116.607258137019 Delta-E= 0.000026793297 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.607258137019 IErMin= 1 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 9.51D-09 BMatP= 9.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=3.71D-05 DE= 2.68D-05 OVMax= 2.97D-05 Cycle 11 Pass 1 IDiag 1: E= -116.607258140593 Delta-E= -0.000000003574 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.607258140593 IErMin= 2 ErrMin= 3.85D-06 ErrMax= 3.85D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 9.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D+00 0.826D+00 Coeff: 0.174D+00 0.826D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.19D-05 DE=-3.57D-09 OVMax= 1.81D-05 Cycle 12 Pass 1 IDiag 1: E= -116.607258140759 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.607258140759 IErMin= 3 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-01 0.464D+00 0.568D+00 Coeff: -0.321D-01 0.464D+00 0.568D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=6.85D-06 DE=-1.66D-10 OVMax= 8.97D-06 Cycle 13 Pass 1 IDiag 1: E= -116.607258141053 Delta-E= -0.000000000293 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.607258141053 IErMin= 4 ErrMin= 4.97D-07 ErrMax= 4.97D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.533D-01 0.141D+00 0.824D+00 Coeff: -0.191D-01 0.533D-01 0.141D+00 0.824D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=9.25D-07 DE=-2.93D-10 OVMax= 1.39D-06 Cycle 14 Pass 1 IDiag 1: E= -116.607258141061 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.607258141061 IErMin= 5 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02-0.568D-01-0.385D-01 0.243D+00 0.853D+00 Coeff: -0.144D-02-0.568D-01-0.385D-01 0.243D+00 0.853D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=5.82D-07 DE=-7.87D-12 OVMax= 7.45D-07 Cycle 15 Pass 1 IDiag 1: E= -116.607258141062 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.607258141062 IErMin= 6 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 4.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.372D-01-0.399D-01 0.107D-01 0.459D+00 0.605D+00 Coeff: 0.227D-02-0.372D-01-0.399D-01 0.107D-01 0.459D+00 0.605D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.55D-07 DE=-1.31D-12 OVMax= 5.12D-07 Cycle 16 Pass 1 IDiag 1: E= -116.607258141062 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.607258141062 IErMin= 7 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.144D-01-0.182D-01-0.190D-01 0.170D+00 0.334D+00 Coeff-Com: 0.546D+00 Coeff: 0.121D-02-0.144D-01-0.182D-01-0.190D-01 0.170D+00 0.334D+00 Coeff: 0.546D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.80D-09 MaxDP=7.04D-08 DE=-4.55D-13 OVMax= 1.30D-07 SCF Done: E(UB+HF-LYP) = -116.607258141 A.U. after 16 cycles Convg = 0.6805D-08 -V/T = 2.0071 S**2 = 0.7808 KE= 1.157832514872D+02 PE=-4.012114942488D+02 EE= 1.029968526136D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7808, after 0.7502 Leave Link 502 at Wed Apr 15 15:42:13 2009, MaxMem= 157286400 cpu: 6.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:42:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:42:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:42:22 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 5.61652730D-03-1.59985887D-03-2.35131363D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.071804257 RMS 0.023532721 Leave Link 716 at Wed Apr 15 15:42:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Wed Apr 15 15:42:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.8241320070 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= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:42:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Leave Link 302 at Wed Apr 15 15:42:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:42:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 1.0785 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -116.035086395925 Leave Link 401 at Wed Apr 15 15:42:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 1344711. IEnd= 22368 IEndB= 22368 NGot= 157286400 MDV= 156787153 LenX= 156787153 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -112.625851741091 DIIS: error= 2.08D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.625851741091 IErMin= 1 ErrMin= 2.08D-01 ErrMax= 2.08D-01 EMaxC= 1.00D-01 BMatC= 5.70D+00 BMatP= 5.70D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.11D-02 MaxDP=3.24D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -115.629966682252 Delta-E= -3.004114941161 Rises=F Damp=F DIIS: error= 8.45D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.629966682252 IErMin= 2 ErrMin= 8.45D-02 ErrMax= 8.45D-02 EMaxC= 1.00D-01 BMatC= 6.91D-01 BMatP= 5.70D+00 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: 0.102D+00 0.898D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.159D-01 0.984D+00 Gap= 0.492 Goal= None Shift= 0.000 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.23D-02 MaxDP=1.16D-01 DE=-3.00D+00 OVMax= 1.35D-01 Cycle 3 Pass 1 IDiag 1: E= -115.784513563112 Delta-E= -0.154546880861 Rises=F Damp=F DIIS: error= 1.89D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.784513563112 IErMin= 3 ErrMin= 1.89D-02 ErrMax= 1.89D-02 EMaxC= 1.00D-01 BMatC= 6.97D-02 BMatP= 6.91D-01 IDIUse=3 WtCom= 8.11D-01 WtEn= 1.89D-01 Coeff-Com: 0.611D-02 0.194D+00 0.800D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.496D-02 0.158D+00 0.837D+00 Gap= 0.501 Goal= None Shift= 0.000 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=3.96D-03 MaxDP=3.11D-02 DE=-1.55D-01 OVMax= 5.40D-02 Cycle 4 Pass 1 IDiag 1: E= -115.804027822314 Delta-E= -0.019514259202 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.804027822314 IErMin= 4 ErrMin= 1.13D-02 ErrMax= 1.13D-02 EMaxC= 1.00D-01 BMatC= 4.14D-03 BMatP= 6.97D-02 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: -0.218D-03-0.288D-01 0.935D-02 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.194D-03-0.256D-01 0.829D-02 0.102D+01 Gap= 0.518 Goal= None Shift= 0.000 Gap= 0.493 Goal= None Shift= 0.000 RMSDP=1.41D-03 MaxDP=2.10D-02 DE=-1.95D-02 OVMax= 4.07D-02 Cycle 5 Pass 1 IDiag 1: E= -115.807993387700 Delta-E= -0.003965565386 Rises=F Damp=F DIIS: error= 7.74D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.807993387700 IErMin= 5 ErrMin= 7.74D-03 ErrMax= 7.74D-03 EMaxC= 1.00D-01 BMatC= 1.85D-03 BMatP= 4.14D-03 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.74D-02 Coeff-Com: 0.129D-02 0.122D-01-0.701D-01-0.920D+00 0.198D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.119D-02 0.112D-01-0.647D-01-0.849D+00 0.190D+01 Gap= 0.541 Goal= None Shift= 0.000 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=1.90D-03 MaxDP=2.63D-02 DE=-3.97D-03 OVMax= 5.38D-02 Cycle 6 Pass 1 IDiag 1: E= -115.811115013429 Delta-E= -0.003121625729 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.811115013429 IErMin= 6 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 4.84D-04 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.75D-02 Coeff-Com: 0.104D-02 0.154D-01-0.136D-01-0.629D+00 0.332D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.998D-03 0.148D-01-0.131D-01-0.606D+00 0.320D+00 0.128D+01 Gap= 0.564 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=1.39D-03 MaxDP=1.87D-02 DE=-3.12D-03 OVMax= 3.64D-02 Cycle 7 Pass 1 IDiag 1: E= -115.811876227754 Delta-E= -0.000761214325 Rises=F Damp=F DIIS: error= 5.24D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.811876227754 IErMin= 7 ErrMin= 5.24D-04 ErrMax= 5.24D-04 EMaxC= 1.00D-01 BMatC= 2.87D-05 BMatP= 4.84D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: -0.333D-03-0.739D-02 0.145D-01 0.352D+00-0.286D+00-0.538D+00 Coeff-Com: 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.332D-03-0.736D-02 0.144D-01 0.350D+00-0.284D+00-0.535D+00 Coeff: 0.146D+01 Gap= 0.562 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=1.99D-03 DE=-7.61D-04 OVMax= 1.83D-03 Cycle 8 Pass 1 IDiag 1: E= -115.811897487941 Delta-E= -0.000021260187 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.811897487941 IErMin= 8 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 4.82D-06 BMatP= 2.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.183D-03 0.352D-02-0.867D-02-0.177D+00 0.128D+00 0.240D+00 Coeff-Com: -0.939D+00 0.175D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.183D-03 0.351D-02-0.865D-02-0.176D+00 0.127D+00 0.239D+00 Coeff: -0.936D+00 0.175D+01 Gap= 0.564 Goal= None Shift= 0.000 Gap= 0.542 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=2.02D-03 DE=-2.13D-05 OVMax= 2.36D-03 Cycle 9 Pass 1 IDiag 1: E= -115.811902375535 Delta-E= -0.000004887594 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.811902375535 IErMin= 9 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 4.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.112D-06 0.506D-04 0.191D-03-0.209D-03 0.208D-01 0.251D-02 Coeff-Com: 0.171D-01-0.345D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D-06 0.506D-04 0.191D-03-0.209D-03 0.208D-01 0.251D-02 Coeff: 0.171D-01-0.344D+00 0.130D+01 Gap= 0.563 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=5.17D-04 DE=-4.89D-06 OVMax= 1.21D-03 Cycle 10 Pass 1 IDiag 1: E= -115.811903124866 Delta-E= -0.000000749331 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.811903124866 IErMin=10 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 5.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-05-0.237D-03 0.450D-03 0.111D-01-0.172D-01-0.142D-01 Coeff-Com: 0.593D-01-0.204D-01-0.410D+00 0.139D+01 Coeff: -0.838D-05-0.237D-03 0.450D-03 0.111D-01-0.172D-01-0.142D-01 Coeff: 0.593D-01-0.204D-01-0.410D+00 0.139D+01 Gap= 0.563 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=9.20D-06 MaxDP=1.17D-04 DE=-7.49D-07 OVMax= 1.34D-04 Cycle 11 Pass 1 IDiag 1: E= -115.811903156696 Delta-E= -0.000000031830 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.811903156696 IErMin=11 ErrMin= 5.21D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-06 0.462D-04-0.614D-04-0.217D-02 0.359D-02 0.284D-02 Coeff-Com: -0.156D-01 0.159D-01 0.951D-01-0.627D+00 0.153D+01 Coeff: 0.286D-06 0.462D-04-0.614D-04-0.217D-02 0.359D-02 0.284D-02 Coeff: -0.156D-01 0.159D-01 0.951D-01-0.627D+00 0.153D+01 Gap= 0.563 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=2.15D-05 DE=-3.18D-08 OVMax= 3.05D-05 Cycle 12 Pass 1 IDiag 1: E= -115.811903158949 Delta-E= -0.000000002253 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -115.811903158949 IErMin=12 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-06 0.189D-04-0.309D-04-0.877D-03 0.170D-02 0.105D-02 Coeff-Com: -0.552D-02 0.138D-02 0.480D-01-0.198D+00 0.217D+00 0.936D+00 Coeff: 0.207D-06 0.189D-04-0.309D-04-0.877D-03 0.170D-02 0.105D-02 Coeff: -0.552D-02 0.138D-02 0.480D-01-0.198D+00 0.217D+00 0.936D+00 Gap= 0.563 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=4.08D-06 DE=-2.25D-09 OVMax= 5.13D-06 Cycle 13 Pass 1 IDiag 1: E= -115.811903159056 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -115.811903159056 IErMin=13 ErrMin= 6.00D-07 ErrMax= 6.00D-07 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-07-0.892D-05 0.114D-04 0.415D-03-0.696D-03-0.574D-03 Coeff-Com: 0.294D-02-0.253D-02-0.187D-01 0.110D+00-0.225D+00-0.171D+00 Coeff-Com: 0.131D+01 Coeff: -0.135D-07-0.892D-05 0.114D-04 0.415D-03-0.696D-03-0.574D-03 Coeff: 0.294D-02-0.253D-02-0.187D-01 0.110D+00-0.225D+00-0.171D+00 Coeff: 0.131D+01 Gap= 0.563 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=1.69D-06 DE=-1.07D-10 OVMax= 3.52D-06 Cycle 14 Pass 1 IDiag 1: E= -115.811903159081 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -115.811903159081 IErMin=14 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-07 0.365D-05-0.278D-05-0.164D-03 0.293D-03 0.237D-03 Coeff-Com: -0.132D-02 0.129D-02 0.866D-02-0.569D-01 0.137D+00 0.976D-02 Coeff-Com: -0.942D+00 0.184D+01 Coeff: -0.660D-07 0.365D-05-0.278D-05-0.164D-03 0.293D-03 0.237D-03 Coeff: -0.132D-02 0.129D-02 0.866D-02-0.569D-01 0.137D+00 0.976D-02 Coeff: -0.942D+00 0.184D+01 Gap= 0.563 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.09D-06 DE=-2.53D-11 OVMax= 2.27D-06 Cycle 15 Pass 1 IDiag 1: E= -115.811903159087 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 9.32D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -115.811903159087 IErMin=15 ErrMin= 9.32D-08 ErrMax= 9.32D-08 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 4.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-07-0.120D-05 0.483D-06 0.506D-04-0.859D-04-0.824D-04 Coeff-Com: 0.432D-03-0.486D-03-0.250D-02 0.184D-01-0.500D-01 0.141D-01 Coeff-Com: 0.383D+00-0.107D+01 0.171D+01 Coeff: 0.273D-07-0.120D-05 0.483D-06 0.506D-04-0.859D-04-0.824D-04 Coeff: 0.432D-03-0.486D-03-0.250D-02 0.184D-01-0.500D-01 0.141D-01 Coeff: 0.383D+00-0.107D+01 0.171D+01 Gap= 0.563 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=3.88D-07 DE=-6.20D-12 OVMax= 9.23D-07 Cycle 16 Pass 1 IDiag 1: E= -115.811903159088 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -115.811903159088 IErMin=16 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 4.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-07 0.463D-06-0.897D-07-0.187D-04 0.305D-04 0.368D-04 Coeff-Com: -0.170D-03 0.187D-03 0.930D-03-0.703D-02 0.200D-01-0.837D-02 Coeff-Com: -0.156D+00 0.481D+00-0.973D+00 0.164D+01 Coeff: -0.106D-07 0.463D-06-0.897D-07-0.187D-04 0.305D-04 0.368D-04 Coeff: -0.170D-03 0.187D-03 0.930D-03-0.703D-02 0.200D-01-0.837D-02 Coeff: -0.156D+00 0.481D+00-0.973D+00 0.164D+01 Gap= 0.563 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=9.72D-09 MaxDP=1.14D-07 DE=-8.24D-13 OVMax= 2.38D-07 SCF Done: E(UHF) = -115.811903159 A.U. after 16 cycles Convg = 0.9715D-08 -V/T = 2.0001 S**2 = 0.9749 KE= 1.157953798130D+02 PE=-4.007921924040D+02 EE= 1.033607774250D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9749, after 0.7583 Leave Link 502 at Wed Apr 15 15:42:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:42:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:42:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:42:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.70949117D-04-1.35522932D-02 4.89661303D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.072699679 RMS 0.022336196 Leave Link 716 at Wed Apr 15 15:42:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: -115.811903159088 ONIOM: gridpoint 2 method: high system: model energy: -116.607258141062 ONIOM: gridpoint 3 method: low system: real energy: -229.413920007560 ONIOM: extrapolated energy = -230.209274989534 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Dipole = 7.03541814D-03-6.97220877D-03 3.13860234D-02 ONIOM: Dipole moment (Debye): X= 0.0179 Y= -0.0177 Z= 0.0798 Tot= 0.0837 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed Apr 15 15:43:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Rotating derivatives to standard orientation. Dipole =-2.53228663D-03-7.65489766D-03 3.19089539D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005549492 0.009248374 0.016917502 2 6 0.005518320 0.000443109 -0.004751450 3 6 0.000881880 -0.005099539 0.002147681 4 6 -0.004527803 0.001174429 -0.007078706 5 6 -0.003305334 0.003135311 0.032637050 6 6 0.003525069 -0.008982247 -0.034298090 7 1 -0.000337921 -0.000929363 -0.000257987 8 1 0.001205921 -0.000744516 -0.001976236 9 1 0.001253005 -0.000621012 -0.000249144 10 1 -0.000345556 0.000168755 -0.000169030 11 1 0.001331655 -0.000318973 -0.009584315 12 1 0.000350256 0.002525671 0.006662725 ------------------------------------------------------------------- Cartesian Forces: Max 0.034298090 RMS 0.009232067 Leave Link 716 at Wed Apr 15 15:43:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007996756 RMS 0.002988070 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.01489 0.01747 0.02076 0.02149 0.02154 Eigenvalues --- 0.02155 0.02157 0.02175 0.02931 0.15216 Eigenvalues --- 0.15617 0.15932 0.15999 0.15999 0.16009 Eigenvalues --- 0.21444 0.21990 0.22022 0.31284 0.33717 Eigenvalues --- 0.33719 0.33723 0.33725 0.33749 0.34052 Eigenvalues --- 0.42049 0.43753 0.46215 0.46448 0.47444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.92699310D-03. Quartic linear search produced a step of 0.64335. Iteration 1 RMS(Cart)= 0.03170992 RMS(Int)= 0.00749943 Iteration 2 RMS(Cart)= 0.00366021 RMS(Int)= 0.00400589 Iteration 3 RMS(Cart)= 0.00003024 RMS(Int)= 0.00400568 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00400568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59992 0.00499 -0.01394 0.03203 0.01702 2.61693 R2 2.65385 -0.00686 -0.05143 0.03979 -0.01176 2.64209 R3 2.02305 0.00097 -0.02070 0.02930 0.00859 2.03164 R4 2.62744 -0.00296 -0.00315 -0.00398 -0.00809 2.61936 R5 2.02349 0.00130 -0.02057 0.03028 0.00971 2.03320 R6 2.61011 0.00501 -0.01004 0.02676 0.01684 2.62695 R7 2.02282 0.00126 -0.02084 0.03049 0.00965 2.03247 R8 2.62075 -0.00051 -0.00553 0.00494 0.00048 2.62123 R9 2.04632 -0.00002 -0.01198 0.01435 0.00237 2.04868 R10 2.61118 -0.00238 -0.00946 0.00462 -0.00388 2.60730 R11 2.05878 -0.00254 -0.00734 -0.00098 -0.00832 2.05046 R12 2.04770 -0.00025 -0.01141 0.01320 0.00180 2.04949 A1 2.08268 0.00246 0.00606 0.01481 0.01597 2.09865 A2 2.10340 -0.00128 0.00318 -0.01004 -0.00841 2.09500 A3 2.09309 -0.00087 -0.00118 -0.00092 -0.00363 2.08946 A4 2.10276 -0.00236 0.00229 -0.01041 -0.01120 2.09156 A5 2.08922 0.00193 -0.00142 0.01190 0.01201 2.10123 A6 2.09121 0.00043 -0.00087 -0.00150 -0.00083 2.09038 A7 2.09571 -0.00123 -0.00001 -0.00179 -0.00372 2.09199 A8 2.09454 -0.00001 0.00024 -0.00445 -0.00332 2.09123 A9 2.09281 0.00124 -0.00029 0.00656 0.00716 2.09997 A10 2.08539 0.00178 -0.00367 0.01761 0.01412 2.09951 A11 2.10143 -0.00051 0.00293 -0.00710 -0.00427 2.09717 A12 2.09633 -0.00127 0.00072 -0.01047 -0.00983 2.08650 A13 2.10385 -0.00193 0.00118 0.00015 -0.00903 2.09482 A14 2.08679 0.00008 -0.00491 0.02626 0.00940 2.09619 A15 2.06319 0.00366 0.03625 0.00453 0.02888 2.09207 A16 2.07897 0.00261 0.02717 -0.00492 0.01074 2.08971 A17 2.07264 0.00181 0.00141 0.03447 0.02464 2.09728 A18 2.10977 -0.00292 0.00374 -0.00615 -0.01363 2.09614 D1 -0.10085 0.00355 0.06065 0.04830 0.10840 0.00755 D2 3.03857 0.00356 0.06062 0.04413 0.10473 -3.13989 D3 3.13690 -0.00012 -0.00243 0.00220 -0.00095 3.13594 D4 -0.00687 -0.00011 -0.00246 -0.00197 -0.00463 -0.01149 D5 0.19516 -0.00704 -0.12238 -0.08732 -0.21180 -0.01664 D6 3.11597 0.00011 -0.00968 0.02865 0.01966 3.13563 D7 -3.04201 -0.00342 -0.05919 -0.04202 -0.10307 3.13811 D8 -0.12120 0.00372 0.05351 0.07395 0.12839 0.00719 D9 0.00771 -0.00004 0.00331 -0.01108 -0.00745 0.00026 D10 3.13274 0.00016 -0.00284 0.01124 0.00898 -3.14146 D11 -3.13171 -0.00006 0.00335 -0.00692 -0.00381 -3.13552 D12 -0.00668 0.00014 -0.00281 0.01540 0.01262 0.00594 D13 -0.00883 0.00020 -0.00320 0.01221 0.00981 0.00098 D14 3.14038 0.00014 -0.00019 0.00532 0.00570 -3.13710 D15 -3.13387 0.00001 0.00295 -0.00998 -0.00661 -3.14048 D16 0.01534 -0.00005 0.00596 -0.01687 -0.01071 0.00463 D17 0.10606 -0.00443 -0.06638 -0.05179 -0.11619 -0.01013 D18 2.98515 0.00407 0.04755 0.08452 0.13042 3.11557 D19 -3.04312 -0.00437 -0.06938 -0.04490 -0.11209 3.12797 D20 -0.16403 0.00413 0.04455 0.09140 0.13452 -0.02951 D21 -0.19880 0.00782 0.12521 0.09148 0.21664 0.01784 D22 -3.11478 -0.00012 0.01044 -0.03229 -0.01964 -3.13442 D23 -3.08136 -0.00006 0.02247 -0.04624 -0.02653 -3.10789 D24 0.28584 -0.00800 -0.09230 -0.17002 -0.26281 0.02303 Item Value Threshold Converged? Maximum Force 0.007997 0.000450 NO RMS Force 0.002988 0.000300 NO Maximum Displacement 0.120231 0.001800 NO RMS Displacement 0.033026 0.001200 NO Predicted change in Energy=-5.632453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 15 15:43:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850601 0.812680 0.099900 2 6 0 -0.468991 0.806446 0.005838 3 6 0 0.226161 2.005426 -0.016380 4 6 0 -0.466462 3.208526 0.056156 5 6 0 -1.850240 3.214571 0.151853 6 6 0 -2.546665 2.023566 0.163376 7 1 0 -2.393317 -0.115301 0.112144 8 1 0 0.068949 -0.123971 -0.044730 9 1 0 1.299192 2.000222 -0.089564 10 1 0 0.072092 4.149173 0.034967 11 1 0 -2.386068 4.154631 0.232644 12 1 0 -3.629067 2.027047 0.231440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384822 0.000000 3 C 2.397728 1.386103 0.000000 4 C 2.767279 2.402609 1.390122 0.000000 5 C 2.402453 2.779971 2.408687 1.387097 0.000000 6 C 1.398134 2.413075 2.778706 2.396430 1.379723 7 H 1.075100 2.136340 3.372782 3.842360 3.374101 8 H 2.140772 1.075923 2.135380 3.376741 3.855878 9 H 3.371549 2.135573 1.075537 2.144474 3.384058 10 H 3.851383 3.386362 2.149890 1.084115 2.140678 11 H 3.387179 3.864838 3.391878 2.147359 1.085058 12 H 2.157529 3.395121 3.863245 3.380635 2.140274 6 7 8 9 10 6 C 0.000000 7 H 2.144969 0.000000 8 H 3.390672 2.467273 0.000000 9 H 3.854237 4.260369 2.455138 0.000000 10 H 3.375291 4.926453 4.273888 2.477756 0.000000 11 H 2.138231 4.271638 4.940696 4.280939 2.466102 12 H 1.084545 2.476079 4.287012 4.938775 4.270902 11 12 11 H 0.000000 12 H 2.464074 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280228 -1.355912 0.003309 2 6 0 1.319819 -0.441048 0.001173 3 6 0 1.043219 0.917174 -0.001331 4 6 0 -0.276207 1.354842 -0.001370 5 6 0 -1.317393 0.438352 0.002258 6 6 0 -1.046350 -0.914460 -0.006168 7 1 0 0.491136 -2.410117 -0.000004 8 1 0 2.341556 -0.778143 0.006870 9 1 0 1.850870 1.627439 -0.003112 10 1 0 -0.498051 2.415999 -0.007536 11 1 0 -2.345898 0.783224 0.026637 12 1 0 -1.859510 -1.632090 -0.010077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7969996 5.7241300 2.8802207 Leave Link 202 at Wed Apr 15 15:43:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Wed Apr 15 15:43:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.5000409716 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:43:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Wed Apr 15 15:43:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:43:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -229.827492295345 Leave Link 401 at Wed Apr 15 15:43:48 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 5874261. IEnd= 33167 IEndB= 33167 NGot= 157286400 MDV= 152383550 LenX= 152383550 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -221.037009617534 DIIS: error= 2.54D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -221.037009617534 IErMin= 1 ErrMin= 2.54D-01 ErrMax= 2.54D-01 EMaxC= 1.00D-01 BMatC= 1.55D+01 BMatP= 1.55D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.77D-02 MaxDP=3.35D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -229.169905249717 Delta-E= -8.132895632183 Rises=F Damp=F DIIS: error= 7.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -229.169905249717 IErMin= 2 ErrMin= 7.66D-02 ErrMax= 7.66D-02 EMaxC= 1.00D-01 BMatC= 1.13D+00 BMatP= 1.55D+01 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: 0.651D-01 0.935D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.152D-01 0.985D+00 Gap= 0.497 Goal= None Shift= 0.000 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=1.05D-02 MaxDP=7.22D-02 DE=-8.13D+00 OVMax= 1.12D-01 Cycle 3 Pass 1 IDiag 1: E= -229.393451084672 Delta-E= -0.223545834955 Rises=F Damp=F DIIS: error= 2.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -229.393451084672 IErMin= 3 ErrMin= 2.11D-02 ErrMax= 2.11D-02 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 1.13D+00 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 Coeff-Com: 0.330D-02 0.189D+00 0.807D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.260D-02 0.149D+00 0.848D+00 Gap= 0.491 Goal= None Shift= 0.000 Gap= 0.491 Goal= None Shift= 0.000 RMSDP=3.33D-03 MaxDP=1.75D-02 DE=-2.24D-01 OVMax= 3.40D-02 Cycle 4 Pass 1 IDiag 1: E= -229.418210235392 Delta-E= -0.024759150720 Rises=F Damp=F DIIS: error= 3.86D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -229.418210235392 IErMin= 4 ErrMin= 3.86D-03 ErrMax= 3.86D-03 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.07D-01 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02 Coeff-Com: -0.369D-03-0.231D-01 0.617D-01 0.962D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.355D-03-0.222D-01 0.593D-01 0.963D+00 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 RMSDP=4.51D-04 MaxDP=2.94D-03 DE=-2.48D-02 OVMax= 4.92D-03 Cycle 5 Pass 1 IDiag 1: E= -229.418776099234 Delta-E= -0.000565863842 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -229.418776099234 IErMin= 5 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: 0.730D-05 0.510D-02-0.207D-01-0.237D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.727D-05 0.508D-02-0.207D-01-0.236D+00 0.125D+01 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 RMSDP=9.20D-05 MaxDP=5.58D-04 DE=-5.66D-04 OVMax= 6.49D-04 Cycle 6 Pass 1 IDiag 1: E= -229.418782481795 Delta-E= -0.000006382561 Rises=F Damp=F DIIS: error= 4.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -229.418782481795 IErMin= 6 ErrMin= 4.73D-05 ErrMax= 4.73D-05 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-05 0.114D-02-0.446D-02-0.522D-01 0.214D+00 0.842D+00 Coeff: 0.906D-05 0.114D-02-0.446D-02-0.522D-01 0.214D+00 0.842D+00 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.28D-04 DE=-6.38D-06 OVMax= 1.77D-04 Cycle 7 Pass 1 IDiag 1: E= -229.418782622182 Delta-E= -0.000000140387 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -229.418782622182 IErMin= 7 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05-0.324D-03 0.129D-02 0.151D-01-0.962D-01 0.194D+00 Coeff-Com: 0.886D+00 Coeff: 0.259D-05-0.324D-03 0.129D-02 0.151D-01-0.962D-01 0.194D+00 Coeff: 0.886D+00 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=4.54D-05 DE=-1.40D-07 OVMax= 7.05D-05 Cycle 8 Pass 1 IDiag 1: E= -229.418782644172 Delta-E= -0.000000021990 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -229.418782644172 IErMin= 8 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-06-0.363D-04 0.143D-03 0.176D-02-0.713D-02-0.222D-01 Coeff-Com: 0.830D-03 0.103D+01 Coeff: -0.466D-06-0.363D-04 0.143D-03 0.176D-02-0.713D-02-0.222D-01 Coeff: 0.830D-03 0.103D+01 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=7.42D-06 DE=-2.20D-08 OVMax= 2.28D-05 Cycle 9 Pass 1 IDiag 1: E= -229.418782645826 Delta-E= -0.000000001654 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -229.418782645826 IErMin= 9 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-06 0.516D-04-0.206D-03-0.239D-02 0.159D-01-0.352D-01 Coeff-Com: -0.155D+00 0.894D-01 0.109D+01 Coeff: -0.643D-06 0.516D-04-0.206D-03-0.239D-02 0.159D-01-0.352D-01 Coeff: -0.155D+00 0.894D-01 0.109D+01 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=4.12D-06 DE=-1.65D-09 OVMax= 1.61D-05 Cycle 10 Pass 1 IDiag 1: E= -229.418782646426 Delta-E= -0.000000000600 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -229.418782646426 IErMin=10 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 8.30D-11 BMatP= 5.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-06-0.181D-04 0.721D-04 0.804D-03-0.623D-02 0.210D-01 Coeff-Com: 0.725D-01-0.231D+00-0.464D+00 0.161D+01 Coeff: 0.341D-06-0.181D-04 0.721D-04 0.804D-03-0.623D-02 0.210D-01 Coeff: 0.725D-01-0.231D+00-0.464D+00 0.161D+01 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=2.66D-06 DE=-6.00D-10 OVMax= 1.06D-05 Cycle 11 Pass 1 IDiag 1: E= -229.418782646577 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -229.418782646577 IErMin=11 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 5.58D-12 BMatP= 8.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-07 0.444D-05-0.169D-04-0.183D-03 0.163D-02-0.697D-02 Coeff-Com: -0.211D-01 0.100D+00 0.125D+00-0.787D+00 0.159D+01 Coeff: -0.555D-07 0.444D-05-0.169D-04-0.183D-03 0.163D-02-0.697D-02 Coeff: -0.211D-01 0.100D+00 0.125D+00-0.787D+00 0.159D+01 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 RMSDP=8.55D-08 MaxDP=7.85D-07 DE=-1.51D-10 OVMax= 2.76D-06 Cycle 12 Pass 1 IDiag 1: E= -229.418782646585 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -229.418782646585 IErMin=12 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 5.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-07 0.361D-06-0.156D-05-0.161D-04 0.141D-03-0.567D-03 Coeff-Com: -0.179D-02 0.670D-02 0.141D-01-0.328D-01-0.173D-01 0.103D+01 Coeff: -0.110D-07 0.361D-06-0.156D-05-0.161D-04 0.141D-03-0.567D-03 Coeff: -0.179D-02 0.670D-02 0.141D-01-0.328D-01-0.173D-01 0.103D+01 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 RMSDP=8.09D-09 MaxDP=7.81D-08 DE=-7.96D-12 OVMax= 1.49D-07 SCF Done: E(UHF) = -229.418782647 A.U. after 12 cycles Convg = 0.8088D-08 -V/T = 2.0023 S**2 = 0.0000 KE= 2.289030908032D+02 PE=-9.422967279789D+02 EE= 2.794748135574D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 15 15:43:51 2009, MaxMem= 157286400 cpu: 0.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:43:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:43:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:43:59 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.76161549D-03-1.38035358D-03 4.38346089D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.011468542 RMS 0.004300287 Leave Link 716 at Wed Apr 15 15:44:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed Apr 15 15:44:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.8633391175 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:44:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 492 NPtTot= 61912 NUsed= 65389 NTot= 65421 NSgBfM= 37 37 37 37. Leave Link 302 at Wed Apr 15 15:44:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:44:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7970 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -116.647246240652 Leave Link 401 at Wed Apr 15 15:44:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 65388 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2241883. IEnd= 87756 IEndB= 87756 NGot= 157286400 MDV= 156721765 LenX= 156721765 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -113.137184870855 DIIS: error= 1.87D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.137184870855 IErMin= 1 ErrMin= 1.87D-01 ErrMax= 1.87D-01 EMaxC= 1.00D-01 BMatC= 5.03D+00 BMatP= 5.03D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.76D-02 MaxDP=3.57D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -116.499314413184 Delta-E= -3.362129542329 Rises=F Damp=F DIIS: error= 6.06D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.499314413184 IErMin= 2 ErrMin= 6.06D-02 ErrMax= 6.06D-02 EMaxC= 1.00D-01 BMatC= 3.92D-01 BMatP= 5.03D+00 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: 0.523D-01 0.948D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.206D-01 0.979D+00 Gap= 0.233 Goal= None Shift= 0.000 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.73D-02 MaxDP=1.21D-01 DE=-3.36D+00 OVMax= 1.44D-01 Cycle 3 Pass 0 IDiag 1: E= -116.525658590670 Delta-E= -0.026344177485 Rises=F Damp=F DIIS: error= 4.82D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.525658590670 IErMin= 3 ErrMin= 4.82D-02 ErrMax= 4.82D-02 EMaxC= 1.00D-01 BMatC= 3.09D-01 BMatP= 3.92D-01 IDIUse=3 WtCom= 5.18D-01 WtEn= 4.82D-01 Coeff-Com: 0.294D-03 0.469D+00 0.530D+00 Coeff-En: 0.000D+00 0.424D+00 0.576D+00 Coeff: 0.152D-03 0.447D+00 0.552D+00 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.48D-03 MaxDP=6.44D-02 DE=-2.63D-02 OVMax= 7.71D-02 Cycle 4 Pass 0 IDiag 1: E= -116.609041091189 Delta-E= -0.083382500519 Rises=F Damp=F DIIS: error= 5.18D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.609041091189 IErMin= 4 ErrMin= 5.18D-03 ErrMax= 5.18D-03 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 3.09D-01 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.18D-02 Coeff-Com: 0.361D-03 0.433D-01 0.986D-01 0.858D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.343D-03 0.411D-01 0.935D-01 0.865D+00 Gap= 0.241 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.10D-03 MaxDP=1.80D-02 DE=-8.34D-02 OVMax= 2.39D-02 Cycle 5 Pass 0 IDiag 1: E= -116.609598762987 Delta-E= -0.000557671798 Rises=F Damp=F DIIS: error= 4.00D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.609598762987 IErMin= 5 ErrMin= 4.00D-03 ErrMax= 4.00D-03 EMaxC= 1.00D-01 BMatC= 6.24D-04 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 Coeff-Com: 0.135D-03-0.882D-02 0.147D-01 0.460D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.130D-03-0.847D-02 0.141D-01 0.442D+00 0.552D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=6.15D-03 DE=-5.58D-04 OVMax= 1.15D-02 Cycle 6 Pass 0 IDiag 1: E= -116.609791927080 Delta-E= -0.000193164094 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.609791927080 IErMin= 6 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 4.61D-05 BMatP= 6.24D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.202D-04-0.111D-01-0.259D-01-0.225D+00 0.442D-01 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.199D-04-0.110D-01-0.255D-01-0.222D+00 0.436D-01 0.121D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.60D-04 MaxDP=3.15D-03 DE=-1.93D-04 OVMax= 7.73D-03 Cycle 7 Pass 0 IDiag 1: E= -116.609834013693 Delta-E= -0.000042086613 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.609834013693 IErMin= 7 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 4.61D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.106D-04 0.234D-03-0.176D-02-0.473D-01-0.474D-01 0.249D-01 Coeff-Com: 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.106D-04 0.234D-03-0.176D-02-0.473D-01-0.473D-01 0.249D-01 Coeff: 0.107D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=8.35D-04 DE=-4.21D-05 OVMax= 1.55D-03 Cycle 8 Pass 0 IDiag 1: E= -116.609835515526 Delta-E= -0.000001501833 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -116.609835515526 IErMin= 8 ErrMin= 3.70D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-05 0.341D-03 0.159D-03-0.844D-02-0.142D-01-0.242D-01 Coeff-Com: 0.329D+00 0.717D+00 Coeff: 0.516D-05 0.341D-03 0.159D-03-0.844D-02-0.142D-01-0.242D-01 Coeff: 0.329D+00 0.717D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=9.55D-06 MaxDP=6.74D-05 DE=-1.50D-06 OVMax= 2.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -116.609807466272 Delta-E= 0.000028049254 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.609807466272 IErMin= 1 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 8.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=9.55D-06 MaxDP=6.74D-05 DE= 2.80D-05 OVMax= 2.41D-04 Cycle 10 Pass 1 IDiag 1: E= -116.609807433294 Delta-E= 0.000000032977 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -116.609807466272 IErMin= 1 ErrMin= 3.08D-05 ErrMax= 5.02D-05 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 8.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D+00 0.390D+00 Coeff: 0.610D+00 0.390D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.59D-06 MaxDP=5.27D-05 DE= 3.30D-08 OVMax= 1.68D-04 Cycle 11 Pass 1 IDiag 1: E= -116.609807492806 Delta-E= -0.000000059511 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.609807492806 IErMin= 3 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 8.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D+00-0.477D-01 0.120D+01 Coeff: -0.148D+00-0.477D-01 0.120D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=7.03D-06 DE=-5.95D-08 OVMax= 1.42D-05 Cycle 12 Pass 1 IDiag 1: E= -116.609807493164 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.609807493164 IErMin= 4 ErrMin= 5.33D-07 ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 5.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01-0.203D-01-0.190D-01 0.107D+01 Coeff: -0.257D-01-0.203D-01-0.190D-01 0.107D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=1.83D-06 DE=-3.58D-10 OVMax= 4.49D-06 Cycle 13 Pass 1 IDiag 1: E= -116.609807493182 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.609807493182 IErMin= 5 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 2.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.354D-02-0.870D-01 0.365D+00 0.724D+00 Coeff: 0.135D-02-0.354D-02-0.870D-01 0.365D+00 0.724D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=5.37D-08 MaxDP=4.97D-07 DE=-1.78D-11 OVMax= 1.08D-06 Cycle 14 Pass 1 IDiag 1: E= -116.609807493184 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.609807493184 IErMin= 6 ErrMin= 9.69D-08 ErrMax= 9.69D-08 EMaxC= 1.00D-01 BMatC= 8.14D-13 BMatP= 4.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-02 0.710D-03-0.381D-01 0.485D-01 0.305D+00 0.680D+00 Coeff: 0.334D-02 0.710D-03-0.381D-01 0.485D-01 0.305D+00 0.680D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=2.22D-07 DE=-2.16D-12 OVMax= 4.98D-07 Cycle 15 Pass 1 IDiag 1: E= -116.609807493184 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.609807493184 IErMin= 7 ErrMin= 4.11D-08 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 8.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-03 0.858D-03 0.379D-02-0.467D-01-0.326D-01 0.167D+00 Coeff-Com: 0.907D+00 Coeff: 0.648D-03 0.858D-03 0.379D-02-0.467D-01-0.326D-01 0.167D+00 Coeff: 0.907D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.34D-07 DE=-5.68D-13 OVMax= 3.83D-07 Cycle 16 Pass 1 IDiag 1: E= -116.609807493184 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -116.609807493184 IErMin= 8 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 3.59D-14 BMatP= 1.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-03 0.196D-03 0.124D-01-0.330D-01-0.107D+00-0.150D+00 Coeff-Com: 0.426D+00 0.852D+00 Coeff: -0.647D-03 0.196D-03 0.124D-01-0.330D-01-0.107D+00-0.150D+00 Coeff: 0.426D+00 0.852D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=8.00D-09 MaxDP=9.50D-08 DE= 8.53D-14 OVMax= 2.26D-07 SCF Done: E(UB+HF-LYP) = -116.609807493 A.U. after 16 cycles Convg = 0.8005D-08 -V/T = 2.0072 S**2 = 0.7799 KE= 1.157806682090D+02 PE=-4.012966194489D+02 EE= 1.030428046293D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7799, after 0.7502 Leave Link 502 at Wed Apr 15 15:44:28 2009, MaxMem= 157286400 cpu: 6.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:44:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:44:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:44:37 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.51909942D-03 2.58116678D-03 6.23598407D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.069647841 RMS 0.023147369 Leave Link 716 at Wed Apr 15 15:44:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Wed Apr 15 15:44:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.8633391175 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= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:44:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Leave Link 302 at Wed Apr 15 15:44:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:44:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 1.0744 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -116.038583517337 Leave Link 401 at Wed Apr 15 15:44:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 1344711. IEnd= 22368 IEndB= 22368 NGot= 157286400 MDV= 156787153 LenX= 156787153 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -112.216727539666 DIIS: error= 2.06D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.216727539666 IErMin= 1 ErrMin= 2.06D-01 ErrMax= 2.06D-01 EMaxC= 1.00D-01 BMatC= 6.05D+00 BMatP= 6.05D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.56D-02 MaxDP=3.47D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -115.632637505452 Delta-E= -3.415909965785 Rises=F Damp=F DIIS: error= 8.60D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.632637505452 IErMin= 2 ErrMin= 8.60D-02 ErrMax= 8.60D-02 EMaxC= 1.00D-01 BMatC= 6.94D-01 BMatP= 6.05D+00 IDIUse=3 WtCom= 1.40D-01 WtEn= 8.60D-01 Coeff-Com: 0.946D-01 0.905D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.133D-01 0.987D+00 Gap= 0.496 Goal= None Shift= 0.000 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.23D-02 MaxDP=1.17D-01 DE=-3.42D+00 OVMax= 1.35D-01 Cycle 3 Pass 1 IDiag 1: E= -115.787426648076 Delta-E= -0.154789142625 Rises=F Damp=F DIIS: error= 2.20D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.787426648076 IErMin= 3 ErrMin= 2.20D-02 ErrMax= 2.20D-02 EMaxC= 1.00D-01 BMatC= 7.02D-02 BMatP= 6.94D-01 IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01 Coeff-Com: 0.622D-02 0.195D+00 0.799D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.485D-02 0.152D+00 0.843D+00 Gap= 0.502 Goal= None Shift= 0.000 Gap= 0.482 Goal= None Shift= 0.000 RMSDP=4.03D-03 MaxDP=3.15D-02 DE=-1.55D-01 OVMax= 5.39D-02 Cycle 4 Pass 1 IDiag 1: E= -115.807000806221 Delta-E= -0.019574158144 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.807000806221 IErMin= 4 ErrMin= 1.32D-02 ErrMax= 1.32D-02 EMaxC= 1.00D-01 BMatC= 4.15D-03 BMatP= 7.02D-02 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: -0.839D-04-0.290D-01 0.154D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.728D-04-0.252D-01 0.134D-01 0.101D+01 Gap= 0.521 Goal= None Shift= 0.000 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=2.09D-02 DE=-1.96D-02 OVMax= 3.99D-02 Cycle 5 Pass 1 IDiag 1: E= -115.810868180804 Delta-E= -0.003867374583 Rises=F Damp=F DIIS: error= 8.93D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.810868180804 IErMin= 5 ErrMin= 8.93D-03 ErrMax= 8.93D-03 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 4.15D-03 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.93D-02 Coeff-Com: 0.117D-02 0.132D-01-0.781D-01-0.947D+00 0.201D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.106D-02 0.120D-01-0.712D-01-0.863D+00 0.192D+01 Gap= 0.544 Goal= None Shift= 0.000 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=2.61D-02 DE=-3.87D-03 OVMax= 5.25D-02 Cycle 6 Pass 1 IDiag 1: E= -115.813899767312 Delta-E= -0.003031586508 Rises=F Damp=F DIIS: error= 4.21D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.813899767312 IErMin= 6 ErrMin= 4.21D-03 ErrMax= 4.21D-03 EMaxC= 1.00D-01 BMatC= 4.55D-04 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.21D-02 Coeff-Com: 0.931D-03 0.151D-01-0.181D-01-0.616D+00 0.344D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.892D-03 0.145D-01-0.174D-01-0.590D+00 0.330D+00 0.126D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=1.77D-02 DE=-3.03D-03 OVMax= 3.47D-02 Cycle 7 Pass 1 IDiag 1: E= -115.814598310590 Delta-E= -0.000698543278 Rises=F Damp=F DIIS: error= 4.89D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.814598310590 IErMin= 7 ErrMin= 4.89D-04 ErrMax= 4.89D-04 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 4.55D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03 Coeff-Com: -0.264D-03-0.716D-02 0.165D-01 0.340D+00-0.291D+00-0.515D+00 Coeff-Com: 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.262D-03-0.713D-02 0.164D-01 0.338D+00-0.289D+00-0.512D+00 Coeff: 0.145D+01 Gap= 0.564 Goal= None Shift= 0.000 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=2.05D-03 DE=-6.99D-04 OVMax= 1.75D-03 Cycle 8 Pass 1 IDiag 1: E= -115.814618029784 Delta-E= -0.000019719194 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.814618029784 IErMin= 8 ErrMin= 2.34D-04 ErrMax= 2.34D-04 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 2.66D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: 0.155D-03 0.353D-02-0.982D-02-0.176D+00 0.138D+00 0.237D+00 Coeff-Com: -0.962D+00 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.154D-03 0.352D-02-0.980D-02-0.176D+00 0.138D+00 0.237D+00 Coeff: -0.959D+00 0.177D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.86D-03 DE=-1.97D-05 OVMax= 2.03D-03 Cycle 9 Pass 1 IDiag 1: E= -115.814622407948 Delta-E= -0.000004378164 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.814622407948 IErMin= 9 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 4.37D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.328D-06 0.468D-04 0.125D-03-0.271D-04 0.186D-01 0.184D-02 Coeff-Com: 0.196D-01-0.335D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.328D-06 0.467D-04 0.125D-03-0.271D-04 0.186D-01 0.183D-02 Coeff: 0.196D-01-0.335D+00 0.129D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=4.71D-04 DE=-4.38D-06 OVMax= 1.10D-03 Cycle 10 Pass 1 IDiag 1: E= -115.814623037732 Delta-E= -0.000000629783 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.814623037732 IErMin=10 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 4.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-05-0.234D-03 0.545D-03 0.110D-01-0.164D-01-0.135D-01 Coeff-Com: 0.592D-01-0.297D-01-0.376D+00 0.137D+01 Coeff: -0.745D-05-0.234D-03 0.545D-03 0.110D-01-0.164D-01-0.135D-01 Coeff: 0.592D-01-0.297D-01-0.376D+00 0.137D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=1.00D-04 DE=-6.30D-07 OVMax= 1.13D-04 Cycle 11 Pass 1 IDiag 1: E= -115.814623065021 Delta-E= -0.000000027289 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.814623065021 IErMin=11 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-06 0.198D-04-0.275D-04-0.960D-03 0.138D-02 0.120D-02 Coeff-Com: -0.885D-02 0.164D-01 0.353D-01-0.453D+00 0.141D+01 Coeff: -0.356D-06 0.198D-04-0.275D-04-0.960D-03 0.138D-02 0.120D-02 Coeff: -0.885D-02 0.164D-01 0.353D-01-0.453D+00 0.141D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.95D-05 DE=-2.73D-08 OVMax= 3.84D-05 Cycle 12 Pass 1 IDiag 1: E= -115.814623067662 Delta-E= -0.000000002642 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -115.814623067662 IErMin=12 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 2.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-06 0.254D-04-0.519D-04-0.117D-02 0.220D-02 0.135D-02 Coeff-Com: -0.729D-02 0.210D-02 0.635D-01-0.264D+00 0.212D+00 0.991D+00 Coeff: 0.241D-06 0.254D-04-0.519D-04-0.117D-02 0.220D-02 0.135D-02 Coeff: -0.729D-02 0.210D-02 0.635D-01-0.264D+00 0.212D+00 0.991D+00 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=7.58D-06 DE=-2.64D-09 OVMax= 1.20D-05 Cycle 13 Pass 1 IDiag 1: E= -115.814623067954 Delta-E= -0.000000000292 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -115.814623067954 IErMin=13 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 5.60D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-07-0.127D-04 0.220D-04 0.586D-03-0.105D-02-0.750D-03 Coeff-Com: 0.418D-02-0.302D-02-0.308D-01 0.167D+00-0.251D+00-0.468D+00 Coeff-Com: 0.158D+01 Coeff: 0.147D-07-0.127D-04 0.220D-04 0.586D-03-0.105D-02-0.750D-03 Coeff: 0.418D-02-0.302D-02-0.308D-01 0.167D+00-0.251D+00-0.468D+00 Coeff: 0.158D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=3.96D-06 DE=-2.92D-10 OVMax= 8.13D-06 Cycle 14 Pass 1 IDiag 1: E= -115.814623068034 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -115.814623068034 IErMin=14 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 5.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-07 0.581D-05-0.774D-05-0.261D-03 0.471D-03 0.351D-03 Coeff-Com: -0.206D-02 0.183D-02 0.147D-01-0.906D-01 0.170D+00 0.190D+00 Coeff-Com: -0.128D+01 0.200D+01 Coeff: -0.822D-07 0.581D-05-0.774D-05-0.261D-03 0.471D-03 0.351D-03 Coeff: -0.206D-02 0.183D-02 0.147D-01-0.906D-01 0.170D+00 0.190D+00 Coeff: -0.128D+01 0.200D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=2.18D-06 DE=-7.95D-11 OVMax= 5.07D-06 Cycle 15 Pass 1 IDiag 1: E= -115.814623068052 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 8.53D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -115.814623068052 IErMin=15 ErrMin= 8.53D-08 ErrMax= 8.53D-08 EMaxC= 1.00D-01 BMatC= 4.51D-13 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-07-0.131D-05 0.109D-05 0.549D-04-0.103D-03-0.800D-04 Coeff-Com: 0.475D-03-0.450D-03-0.338D-02 0.222D-01-0.480D-01-0.378D-01 Coeff-Com: 0.398D+00-0.840D+00 0.151D+01 Coeff: 0.318D-07-0.131D-05 0.109D-05 0.549D-04-0.103D-03-0.800D-04 Coeff: 0.475D-03-0.450D-03-0.338D-02 0.222D-01-0.480D-01-0.378D-01 Coeff: 0.398D+00-0.840D+00 0.151D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=4.15D-07 DE=-1.83D-11 OVMax= 9.49D-07 Cycle 16 Pass 1 IDiag 1: E= -115.814623068053 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -115.814623068053 IErMin=16 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 1.86D-14 BMatP= 4.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-08 0.406D-06-0.333D-06-0.166D-04 0.275D-04 0.303D-04 Coeff-Com: -0.146D-03 0.144D-03 0.878D-03-0.602D-02 0.139D-01 0.896D-02 Coeff-Com: -0.115D+00 0.265D+00-0.604D+00 0.144D+01 Coeff: -0.592D-08 0.406D-06-0.333D-06-0.166D-04 0.275D-04 0.303D-04 Coeff: -0.146D-03 0.144D-03 0.878D-03-0.602D-02 0.139D-01 0.896D-02 Coeff: -0.115D+00 0.265D+00-0.604D+00 0.144D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=7.98D-08 DE=-4.83D-13 OVMax= 1.72D-07 SCF Done: E(UHF) = -115.814623068 A.U. after 16 cycles Convg = 0.6386D-08 -V/T = 2.0002 S**2 = 0.9675 KE= 1.157907114869D+02 PE=-4.008766750193D+02 EE= 1.034080013469D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9675, after 0.7580 Leave Link 502 at Wed Apr 15 15:44:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:45:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:45:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:45:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 3.85326396D-03-9.20123260D-04 6.70260144D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.070932993 RMS 0.021843792 Leave Link 716 at Wed Apr 15 15:45:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: -115.814623068053 ONIOM: gridpoint 2 method: high system: model energy: -116.609807493184 ONIOM: gridpoint 3 method: low system: real energy: -229.418782646585 ONIOM: extrapolated energy = -230.213967071717 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Dipole =-5.49366771D-03 7.87951291D-03 4.46535567D-03 ONIOM: Dipole moment (Debye): X= -0.0140 Y= 0.0200 Z= 0.0113 Tot= 0.0269 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed Apr 15 15:45:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Rotating derivatives to standard orientation. Dipole =-9.61074790D-03 2.12093647D-03 3.91684352D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003468914 0.001201573 -0.002220759 2 6 -0.000674611 0.000110135 0.001266633 3 6 0.000421269 0.000489655 -0.000614780 4 6 -0.000909735 0.000944510 0.000049167 5 6 0.003373172 -0.000611234 0.000372088 6 6 0.003242131 -0.006033078 0.001505244 7 1 0.001156326 0.001944852 0.000292522 8 1 -0.002261950 0.002111229 0.000000322 9 1 -0.002715191 0.000927572 0.000144680 10 1 0.000021224 -0.000695918 0.000611005 11 1 0.000685596 -0.000082076 -0.001559241 12 1 0.001130682 -0.000307220 0.000153119 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033078 RMS 0.001765866 Leave Link 716 at Wed Apr 15 15:45:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006734785 RMS 0.001493798 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.33D-01 RLast= 5.27D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01463 0.01703 0.01976 0.02094 0.02153 Eigenvalues --- 0.02154 0.02156 0.02160 0.03632 0.15470 Eigenvalues --- 0.15999 0.15999 0.16000 0.16007 0.16146 Eigenvalues --- 0.21484 0.22000 0.22366 0.30707 0.33715 Eigenvalues --- 0.33719 0.33724 0.33725 0.33739 0.34333 Eigenvalues --- 0.42146 0.43882 0.46207 0.46488 0.48350 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.22815713D-04. Quartic linear search produced a step of -0.03630. Iteration 1 RMS(Cart)= 0.01206021 RMS(Int)= 0.00017291 Iteration 2 RMS(Cart)= 0.00014443 RMS(Int)= 0.00008728 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61693 -0.00257 -0.00062 -0.00442 -0.00503 2.61191 R2 2.64209 -0.00673 0.00043 -0.02366 -0.02323 2.61886 R3 2.03164 -0.00226 -0.00031 -0.00698 -0.00729 2.02435 R4 2.61936 -0.00005 0.00029 -0.00122 -0.00091 2.61845 R5 2.03320 -0.00296 -0.00035 -0.00884 -0.00919 2.02401 R6 2.62695 -0.00284 -0.00061 -0.00456 -0.00517 2.62178 R7 2.03247 -0.00272 -0.00035 -0.00820 -0.00855 2.02392 R8 2.62123 -0.00365 -0.00002 -0.00783 -0.00786 2.61338 R9 2.04868 -0.00061 -0.00009 -0.00238 -0.00246 2.04622 R10 2.60730 0.00134 0.00014 0.00157 0.00170 2.60900 R11 2.05046 -0.00053 0.00030 -0.00303 -0.00273 2.04774 R12 2.04949 -0.00112 -0.00007 -0.00382 -0.00389 2.04560 A1 2.09865 -0.00153 -0.00058 -0.00533 -0.00589 2.09276 A2 2.09500 0.00077 0.00031 0.00265 0.00294 2.09793 A3 2.08946 0.00077 0.00013 0.00288 0.00300 2.09246 A4 2.09156 0.00121 0.00041 0.00356 0.00399 2.09556 A5 2.10123 -0.00151 -0.00044 -0.00641 -0.00689 2.09434 A6 2.09038 0.00030 0.00003 0.00290 0.00290 2.09327 A7 2.09199 0.00028 0.00014 0.00073 0.00089 2.09288 A8 2.09123 0.00079 0.00012 0.00461 0.00471 2.09594 A9 2.09997 -0.00107 -0.00026 -0.00533 -0.00561 2.09436 A10 2.09951 -0.00191 -0.00051 -0.00681 -0.00732 2.09219 A11 2.09717 0.00063 0.00015 0.00186 0.00201 2.09918 A12 2.08650 0.00128 0.00036 0.00496 0.00531 2.09181 A13 2.09482 0.00089 0.00033 0.00163 0.00212 2.09694 A14 2.09619 -0.00108 -0.00034 -0.00706 -0.00722 2.08897 A15 2.09207 0.00019 -0.00105 0.00598 0.00511 2.09718 A16 2.08971 0.00108 -0.00039 0.00642 0.00629 2.09600 A17 2.09728 -0.00084 -0.00089 -0.00286 -0.00349 2.09379 A18 2.09614 -0.00023 0.00049 -0.00352 -0.00276 2.09339 D1 0.00755 -0.00040 -0.00393 -0.01340 -0.01731 -0.00976 D2 -3.13989 -0.00019 -0.00380 -0.00220 -0.00601 3.13729 D3 3.13594 0.00010 0.00003 0.00405 0.00407 3.14001 D4 -0.01149 0.00031 0.00017 0.01525 0.01537 0.00388 D5 -0.01664 0.00066 0.00769 0.01723 0.02493 0.00829 D6 3.13563 0.00018 -0.00071 0.01228 0.01144 -3.13612 D7 3.13811 0.00017 0.00374 -0.00016 0.00362 -3.14146 D8 0.00719 -0.00031 -0.00466 -0.00511 -0.00987 -0.00268 D9 0.00026 0.00009 0.00027 0.00355 0.00384 0.00410 D10 -3.14146 0.00010 -0.00033 0.00764 0.00731 -3.13415 D11 -3.13552 -0.00011 0.00014 -0.00755 -0.00742 3.14024 D12 0.00594 -0.00010 -0.00046 -0.00346 -0.00395 0.00199 D13 0.00098 -0.00004 -0.00036 0.00249 0.00208 0.00306 D14 -3.13710 -0.00005 -0.00021 -0.00025 -0.00054 -3.13764 D15 -3.14048 -0.00004 0.00024 -0.00162 -0.00139 3.14132 D16 0.00463 -0.00006 0.00039 -0.00436 -0.00401 0.00061 D17 -0.01013 0.00030 0.00422 0.00143 0.00558 -0.00454 D18 3.11557 0.00065 -0.00473 0.04139 0.03652 -3.13109 D19 3.12797 0.00032 0.00407 0.00415 0.00819 3.13616 D20 -0.02951 0.00067 -0.00488 0.04410 0.03913 0.00962 D21 0.01784 -0.00058 -0.00786 -0.01108 -0.01897 -0.00112 D22 -3.13442 -0.00010 0.00071 -0.00613 -0.00549 -3.13991 D23 -3.10789 -0.00091 0.00096 -0.05082 -0.04994 3.12535 D24 0.02303 -0.00044 0.00954 -0.04587 -0.03647 -0.01344 Item Value Threshold Converged? Maximum Force 0.006735 0.000450 NO RMS Force 0.001494 0.000300 NO Maximum Displacement 0.055526 0.001800 NO RMS Displacement 0.012088 0.001200 NO Predicted change in Energy=-2.713291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 15 15:45:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853545 0.813432 0.093512 2 6 0 -0.474135 0.810385 0.006393 3 6 0 0.222886 2.007774 -0.012819 4 6 0 -0.465324 3.210207 0.060438 5 6 0 -1.844951 3.209536 0.156082 6 6 0 -2.538184 2.015699 0.173351 7 1 0 -2.394706 -0.110969 0.107072 8 1 0 0.056714 -0.118071 -0.051394 9 1 0 1.291310 2.005974 -0.087196 10 1 0 0.073230 4.149413 0.042208 11 1 0 -2.380138 4.150584 0.203261 12 1 0 -3.618175 2.019053 0.246737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382162 0.000000 3 C 2.397775 1.385622 0.000000 4 C 2.769979 2.400447 1.387388 0.000000 5 C 2.396937 2.767213 2.397647 1.382939 0.000000 6 C 1.385839 2.396029 2.767351 2.395067 1.380622 7 H 1.071240 2.132516 3.369753 3.841211 3.366064 8 H 2.130207 1.071060 2.132679 3.370826 3.838273 9 H 3.368223 2.134241 1.071011 2.134885 3.368067 10 H 3.852774 3.383784 2.147566 1.082811 2.139101 11 H 3.380227 3.850784 3.378470 2.138042 1.083616 12 H 2.142643 3.376927 3.849838 3.375504 2.137707 6 7 8 9 10 6 C 0.000000 7 H 2.132532 0.000000 8 H 3.367043 2.456546 0.000000 9 H 3.838359 4.255103 2.457047 0.000000 10 H 3.374821 4.923999 4.268542 2.468763 0.000000 11 H 2.140936 4.262663 4.921841 4.261836 2.458650 12 H 1.082487 2.460361 4.261571 4.920846 4.266936 11 12 11 H 0.000000 12 H 2.465370 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140811 0.785451 0.003513 2 6 0 1.252030 -0.592219 -0.001830 3 6 0 0.112609 -1.380677 -0.000762 4 6 0 -1.140622 -0.785485 0.000751 5 6 0 -1.248399 0.593244 -0.002483 6 6 0 -0.112172 1.377529 -0.001782 7 1 0 2.020263 1.397104 0.004161 8 1 0 2.219703 -1.051325 -0.001743 9 1 0 0.198395 -2.448243 0.001993 10 1 0 -2.034894 -1.396008 0.005287 11 1 0 -2.228648 1.054993 0.008600 12 1 0 -0.200364 2.456417 -0.002739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7973202 5.7834080 2.8951924 Leave Link 202 at Wed Apr 15 15:45:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Wed Apr 15 15:45:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.0326361608 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:45:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Wed Apr 15 15:45:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:46:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -229.824213171063 Leave Link 401 at Wed Apr 15 15:46:05 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 5874261. IEnd= 33167 IEndB= 33167 NGot= 157286400 MDV= 152383550 LenX= 152383550 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -222.195333607529 DIIS: error= 2.75D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -222.195333607529 IErMin= 1 ErrMin= 2.75D-01 ErrMax= 2.75D-01 EMaxC= 1.00D-01 BMatC= 1.19D+01 BMatP= 1.19D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.24D-02 MaxDP=5.70D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -229.167512619806 Delta-E= -6.972179012276 Rises=F Damp=F DIIS: error= 7.68D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -229.167512619806 IErMin= 2 ErrMin= 7.68D-02 ErrMax= 7.68D-02 EMaxC= 1.00D-01 BMatC= 1.14D+00 BMatP= 1.19D+01 IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01 Coeff-Com: 0.618D-01 0.938D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.144D-01 0.986D+00 Gap= 0.500 Goal= None Shift= 0.000 Gap= 0.500 Goal= None Shift= 0.000 RMSDP=1.06D-02 MaxDP=7.32D-02 DE=-6.97D+00 OVMax= 1.12D-01 Cycle 3 Pass 1 IDiag 1: E= -229.393427070555 Delta-E= -0.225914450749 Rises=F Damp=F DIIS: error= 1.89D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -229.393427070555 IErMin= 3 ErrMin= 1.89D-02 ErrMax= 1.89D-02 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.14D+00 IDIUse=3 WtCom= 8.11D-01 WtEn= 1.89D-01 Coeff-Com: 0.362D-02 0.189D+00 0.807D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.294D-02 0.154D+00 0.844D+00 Gap= 0.494 Goal= None Shift= 0.000 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=3.38D-03 MaxDP=1.79D-02 DE=-2.26D-01 OVMax= 3.45D-02 Cycle 4 Pass 1 IDiag 1: E= -229.418598569344 Delta-E= -0.025171498789 Rises=F Damp=F DIIS: error= 3.76D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -229.418598569344 IErMin= 4 ErrMin= 3.76D-03 ErrMax= 3.76D-03 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.08D-01 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: -0.440D-03-0.230D-01 0.566D-01 0.967D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.424D-03-0.222D-01 0.544D-01 0.968D+00 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=4.53D-04 MaxDP=2.79D-03 DE=-2.52D-02 OVMax= 4.95D-03 Cycle 5 Pass 1 IDiag 1: E= -229.419135819567 Delta-E= -0.000537250223 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -229.419135819567 IErMin= 5 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.87D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: 0.461D-04 0.518D-02-0.197D-01-0.244D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.459D-04 0.517D-02-0.196D-01-0.243D+00 0.126D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=9.73D-05 MaxDP=6.87D-04 DE=-5.37D-04 OVMax= 6.69D-04 Cycle 6 Pass 1 IDiag 1: E= -229.419142404710 Delta-E= -0.000006585143 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -229.419142404710 IErMin= 6 ErrMin= 4.89D-05 ErrMax= 4.89D-05 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-04 0.139D-02-0.511D-02-0.642D-01 0.269D+00 0.799D+00 Coeff: 0.180D-04 0.139D-02-0.511D-02-0.642D-01 0.269D+00 0.799D+00 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.36D-04 DE=-6.59D-06 OVMax= 1.55D-04 Cycle 7 Pass 1 IDiag 1: E= -229.419142562093 Delta-E= -0.000000157383 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -229.419142562093 IErMin= 7 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 5.34D-08 BMatP= 5.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-06-0.298D-03 0.109D-02 0.142D-01-0.885D-01 0.163D+00 Coeff-Com: 0.911D+00 Coeff: -0.491D-06-0.298D-03 0.109D-02 0.142D-01-0.885D-01 0.163D+00 Coeff: 0.911D+00 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=5.00D-05 DE=-1.57D-07 OVMax= 4.24D-05 Cycle 8 Pass 1 IDiag 1: E= -229.419142579681 Delta-E= -0.000000017588 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -229.419142579681 IErMin= 8 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 5.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-06-0.470D-04 0.175D-03 0.226D-02-0.109D-01-0.605D-02 Coeff-Com: 0.518D-01 0.963D+00 Coeff: -0.518D-06-0.470D-04 0.175D-03 0.226D-02-0.109D-01-0.605D-02 Coeff: 0.518D-01 0.963D+00 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=6.37D-06 DE=-1.76D-08 OVMax= 1.06D-05 Cycle 9 Pass 1 IDiag 1: E= -229.419142580291 Delta-E= -0.000000000610 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -229.419142580291 IErMin= 9 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-07 0.353D-04-0.128D-03-0.167D-02 0.107D-01-0.221D-01 Coeff-Com: -0.117D+00 0.955D-01 0.103D+01 Coeff: -0.546D-07 0.353D-04-0.128D-03-0.167D-02 0.107D-01-0.221D-01 Coeff: -0.117D+00 0.955D-01 0.103D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=3.23D-06 DE=-6.10D-10 OVMax= 7.90D-06 Cycle 10 Pass 1 IDiag 1: E= -229.419142580505 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -229.419142580505 IErMin=10 ErrMin= 7.88D-07 ErrMax= 7.88D-07 EMaxC= 1.00D-01 BMatC= 4.62D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-06-0.140D-04 0.483D-04 0.642D-03-0.483D-02 0.151D-01 Coeff-Com: 0.642D-01-0.222D+00-0.625D+00 0.177D+01 Coeff: 0.103D-06-0.140D-04 0.483D-04 0.642D-03-0.483D-02 0.151D-01 Coeff: 0.642D-01-0.222D+00-0.625D+00 0.177D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=2.62D-06 DE=-2.14D-10 OVMax= 7.15D-06 Cycle 11 Pass 1 IDiag 1: E= -229.419142580579 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -229.419142580579 IErMin=11 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 4.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-07 0.312D-05-0.914D-05-0.135D-03 0.118D-02-0.479D-02 Coeff-Com: -0.178D-01 0.916D-01 0.167D+00-0.786D+00 0.155D+01 Coeff: -0.184D-07 0.312D-05-0.914D-05-0.135D-03 0.118D-02-0.479D-02 Coeff: -0.178D-01 0.916D-01 0.167D+00-0.786D+00 0.155D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=7.25D-07 DE=-7.40D-11 OVMax= 1.85D-06 Cycle 12 Pass 1 IDiag 1: E= -229.419142580584 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -229.419142580584 IErMin=12 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 5.26D-14 BMatP= 2.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-08-0.548D-06 0.143D-05 0.230D-04-0.205D-03 0.843D-03 Coeff-Com: 0.326D-02-0.170D-01-0.348D-01 0.159D+00-0.387D+00 0.128D+01 Coeff: 0.270D-08-0.548D-06 0.143D-05 0.230D-04-0.205D-03 0.843D-03 Coeff: 0.326D-02-0.170D-01-0.348D-01 0.159D+00-0.387D+00 0.128D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=7.02D-08 DE=-4.72D-12 OVMax= 1.42D-07 SCF Done: E(UHF) = -229.419142581 A.U. after 12 cycles Convg = 0.5973D-08 -V/T = 2.0019 S**2 = 0.0000 KE= 2.289901170664D+02 PE=-9.434359362483D+02 EE= 2.799940404405D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 15 15:46:07 2009, MaxMem= 157286400 cpu: 0.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:46:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:46:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:46:21 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 3.45968311D-03-1.81756771D-03 5.32126228D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.010501621 RMS 0.003695087 Leave Link 716 at Wed Apr 15 15:46:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed Apr 15 15:46:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.9721405921 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:46:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 492 NPtTot= 61912 NUsed= 65389 NTot= 65421 NSgBfM= 37 37 37 37. Leave Link 302 at Wed Apr 15 15:46:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:46:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7960 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -116.647092521346 Leave Link 401 at Wed Apr 15 15:46:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 65388 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2241883. IEnd= 87756 IEndB= 87756 NGot= 157286400 MDV= 156721765 LenX= 156721765 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -113.571062315576 DIIS: error= 1.63D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.571062315576 IErMin= 1 ErrMin= 1.63D-01 ErrMax= 1.63D-01 EMaxC= 1.00D-01 BMatC= 3.45D+00 BMatP= 3.45D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=7.31D-02 MaxDP=5.63D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -116.496912387135 Delta-E= -2.925850071560 Rises=F Damp=F DIIS: error= 6.10D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.496912387135 IErMin= 2 ErrMin= 6.10D-02 ErrMax= 6.10D-02 EMaxC= 1.00D-01 BMatC= 3.96D-01 BMatP= 3.45D+00 IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 Coeff-Com: 0.791D-01 0.921D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.309D-01 0.969D+00 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.74D-02 MaxDP=1.22D-01 DE=-2.93D+00 OVMax= 1.45D-01 Cycle 3 Pass 0 IDiag 1: E= -116.524173401762 Delta-E= -0.027261014626 Rises=F Damp=F DIIS: error= 4.87D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.524173401762 IErMin= 3 ErrMin= 4.87D-02 ErrMax= 4.87D-02 EMaxC= 1.00D-01 BMatC= 3.10D-01 BMatP= 3.96D-01 IDIUse=3 WtCom= 5.13D-01 WtEn= 4.87D-01 Coeff-Com: 0.169D-02 0.468D+00 0.531D+00 Coeff-En: 0.000D+00 0.422D+00 0.578D+00 Coeff: 0.865D-03 0.445D+00 0.554D+00 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.54D-03 MaxDP=6.50D-02 DE=-2.73D-02 OVMax= 7.72D-02 Cycle 4 Pass 0 IDiag 1: E= -116.607673413825 Delta-E= -0.083500012063 Rises=F Damp=F DIIS: error= 5.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.607673413825 IErMin= 4 ErrMin= 5.61D-03 ErrMax= 5.61D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 3.10D-01 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.61D-02 Coeff-Com: -0.120D-02 0.546D-01 0.111D+00 0.836D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D-02 0.515D-01 0.105D+00 0.845D+00 Gap= 0.242 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=1.87D-02 DE=-8.35D-02 OVMax= 2.47D-02 Cycle 5 Pass 0 IDiag 1: E= -116.608255920700 Delta-E= -0.000582506876 Rises=F Damp=F DIIS: error= 4.28D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.608255920700 IErMin= 5 ErrMin= 4.28D-03 ErrMax= 4.28D-03 EMaxC= 1.00D-01 BMatC= 7.21D-04 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.28D-02 Coeff-Com: 0.137D-03-0.806D-02 0.162D-01 0.455D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.132D-03-0.772D-02 0.155D-01 0.435D+00 0.557D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=4.10D-04 MaxDP=6.38D-03 DE=-5.83D-04 OVMax= 1.21D-02 Cycle 6 Pass 0 IDiag 1: E= -116.608475994854 Delta-E= -0.000220074154 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.608475994854 IErMin= 6 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 4.47D-05 BMatP= 7.21D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.239D-03-0.113D-01-0.257D-01-0.215D+00 0.206D-01 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.236D-03-0.112D-01-0.254D-01-0.212D+00 0.203D-01 0.123D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=3.10D-03 DE=-2.20D-04 OVMax= 7.61D-03 Cycle 7 Pass 0 IDiag 1: E= -116.608517236133 Delta-E= -0.000041241279 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.608517236133 IErMin= 7 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 4.47D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.162D-04-0.581D-03-0.377D-02-0.607D-01-0.469D-01 0.110D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.162D-04-0.580D-03-0.376D-02-0.606D-01-0.468D-01 0.110D+00 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=7.99D-04 DE=-4.12D-05 OVMax= 1.62D-03 Cycle 8 Pass 0 IDiag 1: E= -116.608518561659 Delta-E= -0.000001325526 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -116.608518561659 IErMin= 8 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 2.01D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.549D-06 0.369D-03-0.549D-03-0.220D-01-0.283D-01-0.147D-01 Coeff-Com: 0.599D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.549D-06 0.368D-03-0.549D-03-0.220D-01-0.283D-01-0.147D-01 Coeff: 0.599D+00 0.467D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=1.63D-04 DE=-1.33D-06 OVMax= 4.79D-04 Cycle 9 Pass 0 IDiag 1: E= -116.608518971437 Delta-E= -0.000000409777 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -116.608518971437 IErMin= 9 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-05 0.179D-03 0.440D-03 0.343D-02 0.363D-03-0.200D-01 Coeff-Com: 0.883D-02 0.125D+00 0.882D+00 Coeff: -0.345D-05 0.179D-03 0.440D-03 0.343D-02 0.363D-03-0.200D-01 Coeff: 0.883D-02 0.125D+00 0.882D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=3.30D-05 DE=-4.10D-07 OVMax= 6.68D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -116.608486849462 Delta-E= 0.000032121975 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.608486849462 IErMin= 1 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=3.30D-05 DE= 3.21D-05 OVMax= 2.82D-05 Cycle 11 Pass 1 IDiag 1: E= -116.608486852815 Delta-E= -0.000000003353 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.608486852815 IErMin= 2 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D+00 0.825D+00 Coeff: 0.175D+00 0.825D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.15D-05 DE=-3.35D-09 OVMax= 1.74D-05 Cycle 12 Pass 1 IDiag 1: E= -116.608486852983 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.608486852983 IErMin= 3 ErrMin= 3.61D-06 ErrMax= 3.61D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-01 0.467D+00 0.565D+00 Coeff: -0.323D-01 0.467D+00 0.565D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=6.50D-06 DE=-1.67D-10 OVMax= 9.85D-06 Cycle 13 Pass 1 IDiag 1: E= -116.608486853282 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.608486853282 IErMin= 4 ErrMin= 4.93D-07 ErrMax= 4.93D-07 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.644D-01 0.146D+00 0.808D+00 Coeff: -0.180D-01 0.644D-01 0.146D+00 0.808D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.29D-06 DE=-3.00D-10 OVMax= 3.12D-06 Cycle 14 Pass 1 IDiag 1: E= -116.608486853292 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.608486853292 IErMin= 5 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 6.88D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02-0.538D-01-0.300D-01 0.327D+00 0.759D+00 Coeff: -0.288D-02-0.538D-01-0.300D-01 0.327D+00 0.759D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=6.38D-07 DE=-9.35D-12 OVMax= 2.31D-06 Cycle 15 Pass 1 IDiag 1: E= -116.608486853294 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.608486853294 IErMin= 6 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 6.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.448D-01-0.480D-01 0.960D-02 0.439D+00 0.641D+00 Coeff: 0.289D-02-0.448D-01-0.480D-01 0.960D-02 0.439D+00 0.641D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=3.74D-07 DE=-2.56D-12 OVMax= 1.03D-06 Cycle 16 Pass 1 IDiag 1: E= -116.608486853295 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.608486853295 IErMin= 7 ErrMin= 4.91D-08 ErrMax= 4.91D-08 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.130D-01-0.173D-01-0.305D-01 0.116D+00 0.269D+00 Coeff-Com: 0.674D+00 Coeff: 0.136D-02-0.130D-01-0.173D-01-0.305D-01 0.116D+00 0.269D+00 Coeff: 0.674D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=8.88D-08 DE=-5.68D-13 OVMax= 2.95D-07 SCF Done: E(UB+HF-LYP) = -116.608486853 A.U. after 16 cycles Convg = 0.8843D-08 -V/T = 2.0069 S**2 = 0.7796 KE= 1.158129599814D+02 PE=-4.015344536324D+02 EE= 1.031408662056D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7796, after 0.7502 Leave Link 502 at Wed Apr 15 15:46:46 2009, MaxMem= 157286400 cpu: 6.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:46:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:46:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:46:56 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.24952878D-03 3.34758781D-03 4.71880112D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.069149044 RMS 0.024713566 Leave Link 716 at Wed Apr 15 15:46:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Wed Apr 15 15:47:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.9721405921 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= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:47:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Leave Link 302 at Wed Apr 15 15:47:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:47:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 1.1027 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -116.038374057251 Leave Link 401 at Wed Apr 15 15:47:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 1344711. IEnd= 22368 IEndB= 22368 NGot= 157286400 MDV= 156787153 LenX= 156787153 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -112.520498148619 DIIS: error= 1.80D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.520498148619 IErMin= 1 ErrMin= 1.80D-01 ErrMax= 1.80D-01 EMaxC= 1.00D-01 BMatC= 3.94D+00 BMatP= 3.94D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=7.25D-02 MaxDP=6.39D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -115.630606425715 Delta-E= -3.110108277096 Rises=F Damp=F DIIS: error= 8.63D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.630606425715 IErMin= 2 ErrMin= 8.63D-02 ErrMax= 8.63D-02 EMaxC= 1.00D-01 BMatC= 6.98D-01 BMatP= 3.94D+00 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: 0.133D+00 0.867D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.182D-01 0.982D+00 Gap= 0.498 Goal= None Shift= 0.000 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.23D-02 MaxDP=1.17D-01 DE=-3.11D+00 OVMax= 1.35D-01 Cycle 3 Pass 1 IDiag 1: E= -115.786518282953 Delta-E= -0.155911857238 Rises=F Damp=F DIIS: error= 2.23D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.786518282953 IErMin= 3 ErrMin= 2.23D-02 ErrMax= 2.23D-02 EMaxC= 1.00D-01 BMatC= 7.04D-02 BMatP= 6.98D-01 IDIUse=3 WtCom= 7.77D-01 WtEn= 2.23D-01 Coeff-Com: 0.687D-02 0.194D+00 0.799D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.534D-02 0.151D+00 0.844D+00 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.482 Goal= None Shift= 0.000 RMSDP=4.03D-03 MaxDP=3.15D-02 DE=-1.56D-01 OVMax= 5.38D-02 Cycle 4 Pass 1 IDiag 1: E= -115.806052393119 Delta-E= -0.019534110166 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.806052393119 IErMin= 4 ErrMin= 1.32D-02 ErrMax= 1.32D-02 EMaxC= 1.00D-01 BMatC= 4.10D-03 BMatP= 7.04D-02 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: 0.488D-03-0.288D-01 0.165D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.423D-03-0.250D-01 0.143D-01 0.101D+01 Gap= 0.522 Goal= None Shift= 0.000 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=2.09D-02 DE=-1.95D-02 OVMax= 3.95D-02 Cycle 5 Pass 1 IDiag 1: E= -115.809851758220 Delta-E= -0.003799365101 Rises=F Damp=F DIIS: error= 9.00D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.809851758220 IErMin= 5 ErrMin= 9.00D-03 ErrMax= 9.00D-03 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 4.10D-03 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 Coeff-Com: 0.270D-02 0.124D-01-0.797D-01-0.932D+00 0.200D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.246D-02 0.112D-01-0.725D-01-0.848D+00 0.191D+01 Gap= 0.544 Goal= None Shift= 0.000 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=1.86D-03 MaxDP=2.58D-02 DE=-3.80D-03 OVMax= 5.20D-02 Cycle 6 Pass 1 IDiag 1: E= -115.812810568095 Delta-E= -0.002958809876 Rises=F Damp=F DIIS: error= 4.19D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.812810568095 IErMin= 6 ErrMin= 4.19D-03 ErrMax= 4.19D-03 EMaxC= 1.00D-01 BMatC= 4.40D-04 BMatP= 1.77D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.19D-02 Coeff-Com: 0.618D-03 0.149D-01-0.205D-01-0.607D+00 0.336D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.592D-03 0.142D-01-0.196D-01-0.581D+00 0.322D+00 0.126D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=1.75D-02 DE=-2.96D-03 OVMax= 3.41D-02 Cycle 7 Pass 1 IDiag 1: E= -115.813487900374 Delta-E= -0.000677332278 Rises=F Damp=F DIIS: error= 4.75D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.813487900374 IErMin= 7 ErrMin= 4.75D-04 ErrMax= 4.75D-04 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 4.40D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 Coeff-Com: -0.102D-03-0.714D-02 0.181D-01 0.336D+00-0.279D+00-0.537D+00 Coeff-Com: 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.102D-03-0.710D-02 0.180D-01 0.334D+00-0.277D+00-0.534D+00 Coeff: 0.147D+01 Gap= 0.564 Goal= None Shift= 0.000 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=2.02D-03 DE=-6.77D-04 OVMax= 1.72D-03 Cycle 8 Pass 1 IDiag 1: E= -115.813506212729 Delta-E= -0.000018312355 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.813506212729 IErMin= 8 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 2.52D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.539D-04 0.347D-02-0.110D-01-0.171D+00 0.127D+00 0.250D+00 Coeff-Com: -0.957D+00 0.176D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.538D-04 0.347D-02-0.109D-01-0.171D+00 0.127D+00 0.249D+00 Coeff: -0.954D+00 0.176D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=1.81D-03 DE=-1.83D-05 OVMax= 2.00D-03 Cycle 9 Pass 1 IDiag 1: E= -115.813510183201 Delta-E= -0.000003970472 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.813510183201 IErMin= 9 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 4.07D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.179D-04 0.156D-03 0.205D-04-0.592D-02 0.237D-01 0.815D-02 Coeff-Com: -0.892D-02-0.288D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.178D-04 0.156D-03 0.205D-04-0.592D-02 0.236D-01 0.814D-02 Coeff: -0.891D-02-0.287D+00 0.127D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=4.60D-04 DE=-3.97D-06 OVMax= 1.06D-03 Cycle 10 Pass 1 IDiag 1: E= -115.813510787401 Delta-E= -0.000000604201 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.813510787401 IErMin=10 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 4.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-05-0.238D-03 0.549D-03 0.112D-01-0.163D-01-0.147D-01 Coeff-Com: 0.597D-01-0.222D-01-0.413D+00 0.140D+01 Coeff: -0.852D-05-0.238D-03 0.549D-03 0.112D-01-0.163D-01-0.147D-01 Coeff: 0.597D-01-0.222D-01-0.413D+00 0.140D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=8.61D-05 DE=-6.04D-07 OVMax= 8.42D-05 Cycle 11 Pass 1 IDiag 1: E= -115.813510807683 Delta-E= -0.000000020282 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.813510807683 IErMin=11 ErrMin= 5.04D-06 ErrMax= 5.04D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-06 0.385D-04-0.549D-04-0.180D-02 0.308D-02 0.246D-02 Coeff-Com: -0.131D-01 0.892D-02 0.113D+00-0.639D+00 0.153D+01 Coeff: 0.391D-06 0.385D-04-0.549D-04-0.180D-02 0.308D-02 0.246D-02 Coeff: -0.131D-01 0.892D-02 0.113D+00-0.639D+00 0.153D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=1.72D-05 DE=-2.03D-08 OVMax= 3.39D-05 Cycle 12 Pass 1 IDiag 1: E= -115.813510809392 Delta-E= -0.000000001709 Rises=F Damp=F DIIS: error= 9.93D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -115.813510809392 IErMin=12 ErrMin= 9.93D-07 ErrMax= 9.93D-07 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-06 0.187D-04-0.360D-04-0.873D-03 0.155D-02 0.110D-02 Coeff-Com: -0.534D-02 0.105D-02 0.497D-01-0.201D+00 0.227D+00 0.926D+00 Coeff: 0.441D-06 0.187D-04-0.360D-04-0.873D-03 0.155D-02 0.110D-02 Coeff: -0.534D-02 0.105D-02 0.497D-01-0.201D+00 0.227D+00 0.926D+00 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=2.86D-06 DE=-1.71D-09 OVMax= 3.62D-06 Cycle 13 Pass 1 IDiag 1: E= -115.813510809454 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 4.38D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -115.813510809454 IErMin=13 ErrMin= 4.38D-07 ErrMax= 4.38D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-06-0.729D-05 0.111D-04 0.340D-03-0.545D-03-0.490D-03 Coeff-Com: 0.234D-02-0.143D-02-0.190D-01 0.992D-01-0.199D+00-0.137D+00 Coeff-Com: 0.126D+01 Coeff: -0.145D-06-0.729D-05 0.111D-04 0.340D-03-0.545D-03-0.490D-03 Coeff: 0.234D-02-0.143D-02-0.190D-01 0.992D-01-0.199D+00-0.137D+00 Coeff: 0.126D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.42D-06 DE=-6.14D-11 OVMax= 2.16D-06 Cycle 14 Pass 1 IDiag 1: E= -115.813510809464 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -115.813510809464 IErMin=14 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-07 0.311D-05-0.244D-05-0.141D-03 0.248D-03 0.205D-03 Coeff-Com: -0.107D-02 0.581D-03 0.103D-01-0.554D-01 0.126D+00 0.141D-01 Coeff-Com: -0.911D+00 0.182D+01 Coeff: 0.241D-07 0.311D-05-0.244D-05-0.141D-03 0.248D-03 0.205D-03 Coeff: -0.107D-02 0.581D-03 0.103D-01-0.554D-01 0.126D+00 0.141D-01 Coeff: -0.911D+00 0.182D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=7.19D-07 DE=-1.04D-11 OVMax= 1.61D-06 Cycle 15 Pass 1 IDiag 1: E= -115.813510809467 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -115.813510809467 IErMin=15 ErrMin= 7.85D-08 ErrMax= 7.85D-08 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-09-0.141D-05 0.474D-06 0.618D-04-0.105D-03-0.953D-04 Coeff-Com: 0.476D-03-0.268D-03-0.458D-02 0.252D-01-0.612D-01 0.852D-02 Coeff-Com: 0.475D+00-0.133D+01 0.189D+01 Coeff: 0.782D-09-0.141D-05 0.474D-06 0.618D-04-0.105D-03-0.953D-04 Coeff: 0.476D-03-0.268D-03-0.458D-02 0.252D-01-0.612D-01 0.852D-02 Coeff: 0.475D+00-0.133D+01 0.189D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=3.57D-07 DE=-2.79D-12 OVMax= 8.13D-07 Cycle 16 Pass 1 IDiag 1: E= -115.813510809468 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -115.813510809468 IErMin=16 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 1.44D-14 BMatP= 2.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.28D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.494D-06-0.914D-07-0.212D-04 0.336D-04 0.378D-04-0.166D-03 Coeff-Com: 0.942D-04 0.149D-02-0.826D-02 0.205D-01-0.493D-02-0.160D+00 Coeff-Com: 0.491D+00-0.874D+00 0.153D+01 Coeff: 0.494D-06-0.914D-07-0.212D-04 0.336D-04 0.378D-04-0.166D-03 Coeff: 0.942D-04 0.149D-02-0.826D-02 0.205D-01-0.493D-02-0.160D+00 Coeff: 0.491D+00-0.874D+00 0.153D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=6.52D-09 MaxDP=7.88D-08 DE=-6.25D-13 OVMax= 1.65D-07 SCF Done: E(UHF) = -115.813510809 A.U. after 16 cycles Convg = 0.6519D-08 -V/T = 1.9999 S**2 = 0.9656 KE= 1.158245845943D+02 PE=-4.011175588491D+02 EE= 1.035073228532D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9656, after 0.7578 Leave Link 502 at Wed Apr 15 15:47:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:47:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:47:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:47:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 4.54767939D-03-2.33378712D-03 5.18370083D-03 ***** Axes restored to original set ***** Cartesian Forces: Max 0.070273451 RMS 0.023395427 Leave Link 716 at Wed Apr 15 15:47:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: -115.813510809468 ONIOM: gridpoint 2 method: high system: model energy: -116.608486853295 ONIOM: gridpoint 3 method: low system: real energy: -229.419142580584 ONIOM: extrapolated energy = -230.214118624411 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Dipole =-4.80696260D-03 8.12235196D-03-4.35294118D-03 ONIOM: Dipole moment (Debye): X= -0.0122 Y= 0.0206 Z= -0.0111 Tot= 0.0264 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed Apr 15 15:47:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Rotating derivatives to standard orientation. Dipole =-8.33752506D-03 3.86380722D-03 4.85636256D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000718628 -0.002225337 0.001361672 2 6 0.001923419 0.000942594 -0.000936421 3 6 -0.000192688 -0.001967929 0.000019165 4 6 -0.001102006 0.000904877 0.000272002 5 6 0.001320607 0.001063465 -0.001245321 6 6 -0.002860569 0.002105251 -0.000117160 7 1 -0.000056014 -0.000650526 -0.000160883 8 1 0.000479112 -0.000691957 -0.000042554 9 1 0.000756102 -0.000125446 0.000122770 10 1 0.000224871 0.000108703 0.000020907 11 1 -0.000645012 0.000211351 0.000796886 12 1 -0.000566450 0.000324952 -0.000091063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860569 RMS 0.001043734 Leave Link 716 at Wed Apr 15 15:47:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003923071 RMS 0.000751433 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 5.59D-01 RLast= 1.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01463 0.01718 0.01994 0.02132 0.02153 Eigenvalues --- 0.02154 0.02160 0.02380 0.03602 0.15648 Eigenvalues --- 0.15842 0.16000 0.16000 0.16007 0.16254 Eigenvalues --- 0.21584 0.21996 0.22274 0.33525 0.33706 Eigenvalues --- 0.33719 0.33722 0.33729 0.33970 0.36041 Eigenvalues --- 0.42128 0.43294 0.45957 0.46232 0.54329 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.49112052D-05. Quartic linear search produced a step of -0.30346. Iteration 1 RMS(Cart)= 0.00394556 RMS(Int)= 0.00002179 Iteration 2 RMS(Cart)= 0.00002037 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61191 0.00181 0.00153 0.00091 0.00243 2.61434 R2 2.61886 0.00392 0.00705 0.00150 0.00855 2.62741 R3 2.02435 0.00059 0.00221 -0.00098 0.00123 2.02558 R4 2.61845 -0.00079 0.00028 -0.00127 -0.00099 2.61745 R5 2.02401 0.00084 0.00279 -0.00116 0.00163 2.02564 R6 2.62178 0.00194 0.00157 0.00075 0.00231 2.62410 R7 2.02392 0.00075 0.00260 -0.00112 0.00148 2.02540 R8 2.61338 0.00031 0.00238 -0.00219 0.00019 2.61356 R9 2.04622 0.00021 0.00075 -0.00014 0.00061 2.04682 R10 2.60900 0.00114 -0.00052 0.00274 0.00222 2.61122 R11 2.04774 0.00054 0.00083 0.00058 0.00141 2.04915 R12 2.04560 0.00056 0.00118 0.00006 0.00124 2.04684 A1 2.09276 0.00009 0.00179 -0.00172 0.00007 2.09283 A2 2.09793 -0.00034 -0.00089 -0.00040 -0.00129 2.09664 A3 2.09246 0.00025 -0.00091 0.00215 0.00125 2.09371 A4 2.09556 -0.00018 -0.00121 0.00118 -0.00004 2.09551 A5 2.09434 0.00017 0.00209 -0.00214 -0.00005 2.09429 A6 2.09327 0.00001 -0.00088 0.00098 0.00010 2.09337 A7 2.09288 0.00031 -0.00027 0.00098 0.00070 2.09358 A8 2.09594 -0.00027 -0.00143 0.00095 -0.00048 2.09546 A9 2.09436 -0.00004 0.00170 -0.00192 -0.00022 2.09415 A10 2.09219 0.00062 0.00222 -0.00125 0.00096 2.09315 A11 2.09918 -0.00045 -0.00061 -0.00065 -0.00125 2.09793 A12 2.09181 -0.00017 -0.00161 0.00190 0.00029 2.09210 A13 2.09694 -0.00005 -0.00064 0.00135 0.00071 2.09764 A14 2.08897 0.00053 0.00219 0.00026 0.00246 2.09143 A15 2.09718 -0.00048 -0.00155 -0.00152 -0.00306 2.09411 A16 2.09600 -0.00079 -0.00191 -0.00045 -0.00236 2.09364 A17 2.09379 0.00072 0.00106 0.00099 0.00206 2.09585 A18 2.09339 0.00007 0.00084 -0.00054 0.00030 2.09369 D1 -0.00976 0.00039 0.00525 0.00823 0.01347 0.00371 D2 3.13729 0.00016 0.00182 0.00385 0.00567 -3.14023 D3 3.14001 0.00006 -0.00124 0.00301 0.00179 -3.14138 D4 0.00388 -0.00017 -0.00466 -0.00137 -0.00602 -0.00214 D5 0.00829 -0.00031 -0.00756 -0.00353 -0.01108 -0.00279 D6 -3.13612 -0.00017 -0.00347 -0.00370 -0.00715 3.13991 D7 -3.14146 0.00001 -0.00110 0.00166 0.00057 -3.14089 D8 -0.00268 0.00015 0.00299 0.00149 0.00450 0.00182 D9 0.00410 -0.00018 -0.00116 -0.00445 -0.00563 -0.00153 D10 -3.13415 -0.00028 -0.00222 -0.00757 -0.00979 3.13924 D11 3.14024 0.00005 0.00225 -0.00008 0.00217 -3.14077 D12 0.00199 -0.00005 0.00120 -0.00320 -0.00199 0.00000 D13 0.00306 -0.00010 -0.00063 -0.00402 -0.00465 -0.00159 D14 -3.13764 -0.00011 0.00016 -0.00462 -0.00444 3.14111 D15 3.14132 0.00000 0.00042 -0.00090 -0.00049 3.14083 D16 0.00061 -0.00001 0.00122 -0.00150 -0.00027 0.00034 D17 -0.00454 0.00018 -0.00169 0.00874 0.00706 0.00251 D18 -3.13109 -0.00026 -0.01108 0.00259 -0.00846 -3.13955 D19 3.13616 0.00019 -0.00248 0.00933 0.00685 -3.14018 D20 0.00962 -0.00025 -0.01187 0.00319 -0.00867 0.00095 D21 -0.00112 0.00003 0.00576 -0.00498 0.00080 -0.00032 D22 -3.13991 -0.00011 0.00167 -0.00481 -0.00312 3.14016 D23 3.12535 0.00048 0.01516 0.00121 0.01639 -3.14145 D24 -0.01344 0.00034 0.01107 0.00138 0.01247 -0.00097 Item Value Threshold Converged? Maximum Force 0.003923 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.010911 0.001800 NO RMS Displacement 0.003946 0.001200 NO Predicted change in Energy=-4.793326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 15 15:47:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853014 0.811638 0.098258 2 6 0 -0.472823 0.809637 0.003376 3 6 0 0.223171 2.007026 -0.015111 4 6 0 -0.465510 3.210498 0.059851 5 6 0 -1.845545 3.211292 0.150952 6 6 0 -2.541228 2.017556 0.170603 7 1 0 -2.392656 -0.114390 0.112846 8 1 0 0.059037 -0.119277 -0.053738 9 1 0 1.292586 2.005366 -0.086443 10 1 0 0.074717 4.149190 0.046179 11 1 0 -2.381840 4.152054 0.207486 12 1 0 -3.621912 2.022426 0.243386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383450 0.000000 3 C 2.398406 1.385096 0.000000 4 C 2.771493 2.401536 1.388612 0.000000 5 C 2.400245 2.770215 2.399462 1.383038 0.000000 6 C 1.390364 2.401110 2.770650 2.396661 1.381799 7 H 1.071892 2.133440 3.370360 3.843381 3.370600 8 H 2.132052 1.071923 2.132978 3.372752 3.842137 9 H 3.369555 2.134129 1.071793 2.136503 3.370234 10 H 3.854622 3.384412 2.148176 1.083131 2.139634 11 H 3.383781 3.854576 3.381830 2.140244 1.084363 12 H 2.148504 3.383078 3.853792 3.377584 2.139493 6 7 8 9 10 6 C 0.000000 7 H 2.137897 0.000000 8 H 3.373094 2.457351 0.000000 9 H 3.842441 4.256065 2.456994 0.000000 10 H 3.376760 4.926508 4.269664 2.469164 0.000000 11 H 2.140759 4.267508 4.926499 4.265685 2.461849 12 H 1.083143 2.468621 4.269023 4.925583 4.269318 11 12 11 H 0.000000 12 H 2.464627 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800645 1.131824 0.001258 2 6 0 -1.381039 -0.123992 -0.000962 3 6 0 -0.583988 -1.256776 -0.000251 4 6 0 0.798958 -1.131458 0.000858 5 6 0 1.378006 0.124526 -0.000655 6 6 0 0.584201 1.255561 -0.000268 7 1 0 -1.416474 2.009153 0.000906 8 1 0 -2.448568 -0.220948 -0.001054 9 1 0 -1.033688 -2.229663 0.000212 10 1 0 1.426089 -2.014566 0.001873 11 1 0 2.458111 0.220522 -0.001709 12 1 0 1.041572 2.237401 -0.000110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7897565 5.7699295 2.8899148 Leave Link 202 at Wed Apr 15 15:47:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Wed Apr 15 15:47:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.8501525523 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:47:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Wed Apr 15 15:47:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:47:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Leave Link 401 at Wed Apr 15 15:47:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 5874261. IEnd= 33167 IEndB= 33167 NGot= 157286400 MDV= 152383550 LenX= 152383550 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -222.248449495998 DIIS: error= 2.53D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -222.248449495998 IErMin= 1 ErrMin= 2.53D-01 ErrMax= 2.53D-01 EMaxC= 1.00D-01 BMatC= 1.20D+01 BMatP= 1.20D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.468 Goal= None Shift= 0.000 Gap= 0.468 Goal= None Shift= 0.000 GapD= 0.468 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.88D-02 MaxDP=5.67D-01 OVMax= 7.30D-01 Cycle 2 Pass 1 IDiag 1: E= -225.306000331074 Delta-E= -3.057550835076 Rises=F Damp=T DIIS: error= 1.27D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -225.306000331074 IErMin= 2 ErrMin= 1.27D-01 ErrMax= 1.27D-01 EMaxC= 1.00D-01 BMatC= 3.57D+00 BMatP= 1.20D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.971D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.639 Goal= None Shift= 0.000 Gap= 0.639 Goal= None Shift= 0.000 RMSDP=3.05D-02 MaxDP=2.74D-01 DE=-3.06D+00 OVMax= 1.27D-01 Cycle 3 Pass 1 IDiag 1: E= -229.367444165391 Delta-E= -4.061443834317 Rises=F Damp=F DIIS: error= 2.41D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -229.367444165391 IErMin= 3 ErrMin= 2.41D-02 ErrMax= 2.41D-02 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 3.57D+00 IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01 Coeff-Com: 0.373D+00-0.793D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.283D+00-0.602D+00 0.132D+01 Gap= 0.490 Goal= None Shift= 0.000 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=5.20D-03 MaxDP=3.26D-02 DE=-4.06D+00 OVMax= 6.44D-02 Cycle 4 Pass 1 IDiag 1: E= -229.417669158327 Delta-E= -0.050224992936 Rises=F Damp=F DIIS: error= 3.58D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -229.417669158327 IErMin= 4 ErrMin= 3.58D-03 ErrMax= 3.58D-03 EMaxC= 1.00D-01 BMatC= 2.70D-03 BMatP= 1.34D-01 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 Coeff-Com: -0.258D-01 0.451D-01-0.119D+00 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.248D-01 0.435D-01-0.115D+00 0.110D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=9.43D-03 DE=-5.02D-02 OVMax= 1.22D-02 Cycle 5 Pass 1 IDiag 1: E= -229.419037298086 Delta-E= -0.001368139759 Rises=F Damp=F DIIS: error= 6.37D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -229.419037298086 IErMin= 5 ErrMin= 6.37D-04 ErrMax= 6.37D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 2.70D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03 Coeff-Com: 0.356D-02-0.623D-02-0.102D-01-0.562D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.353D-02-0.619D-02-0.102D-01-0.559D-01 0.107D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=1.63D-03 DE=-1.37D-03 OVMax= 2.93D-03 Cycle 6 Pass 1 IDiag 1: E= -229.419106881098 Delta-E= -0.000069583012 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -229.419106881098 IErMin= 6 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.228D-02-0.417D-02 0.392D-02-0.488D-01 0.124D+00 0.923D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.227D-02-0.416D-02 0.391D-02-0.487D-01 0.123D+00 0.923D+00 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=5.77D-04 DE=-6.96D-05 OVMax= 5.95D-04 Cycle 7 Pass 1 IDiag 1: E= -229.419111929671 Delta-E= -0.000005048572 Rises=F Damp=F DIIS: error= 9.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -229.419111929671 IErMin= 7 ErrMin= 9.58D-05 ErrMax= 9.58D-05 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-04 0.142D-03 0.156D-02 0.287D-02-0.107D+00 0.728D-01 Coeff-Com: 0.103D+01 Coeff: -0.972D-04 0.142D-03 0.156D-02 0.287D-02-0.107D+00 0.728D-01 Coeff: 0.103D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=1.33D-04 DE=-5.05D-06 OVMax= 2.87D-04 Cycle 8 Pass 1 IDiag 1: E= -229.419112479774 Delta-E= -0.000000550103 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -229.419112479774 IErMin= 8 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-04 0.115D-03-0.230D-03 0.147D-02 0.355D-02-0.406D-01 Coeff-Com: -0.450D-01 0.108D+01 Coeff: -0.621D-04 0.115D-03-0.230D-03 0.147D-02 0.355D-02-0.406D-01 Coeff: -0.450D-01 0.108D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=3.15D-05 DE=-5.50D-07 OVMax= 6.63D-05 Cycle 9 Pass 1 IDiag 1: E= -229.419112504504 Delta-E= -0.000000024731 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -229.419112504504 IErMin= 9 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04 0.368D-04-0.294D-03 0.165D-03 0.148D-01-0.235D-01 Coeff-Com: -0.143D+00 0.322D+00 0.830D+00 Coeff: -0.168D-04 0.368D-04-0.294D-03 0.165D-03 0.148D-01-0.235D-01 Coeff: -0.143D+00 0.322D+00 0.830D+00 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.25D-05 DE=-2.47D-08 OVMax= 2.35D-05 Cycle 10 Pass 1 IDiag 1: E= -229.419112508969 Delta-E= -0.000000004465 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -229.419112508969 IErMin=10 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-06-0.946D-06 0.799D-04-0.146D-03-0.428D-02 0.981D-02 Coeff-Com: 0.428D-01-0.188D+00-0.219D+00 0.136D+01 Coeff: 0.276D-06-0.946D-06 0.799D-04-0.146D-03-0.428D-02 0.981D-02 Coeff: 0.428D-01-0.188D+00-0.219D+00 0.136D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=5.17D-06 DE=-4.46D-09 OVMax= 1.03D-05 Cycle 11 Pass 1 IDiag 1: E= -229.419112509318 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -229.419112509318 IErMin=11 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-07 0.282D-07-0.558D-05 0.219D-04 0.251D-03-0.949D-03 Coeff-Com: -0.220D-02 0.193D-01 0.102D-01-0.172D+00 0.115D+01 Coeff: -0.287D-07 0.282D-07-0.558D-05 0.219D-04 0.251D-03-0.949D-03 Coeff: -0.220D-02 0.193D-01 0.102D-01-0.172D+00 0.115D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=4.35D-07 DE=-3.49D-10 OVMax= 8.93D-07 Cycle 12 Pass 1 IDiag 1: E= -229.419112509324 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -229.419112509324 IErMin=12 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 7.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-06-0.464D-06-0.424D-05 0.114D-04 0.243D-03-0.643D-03 Coeff-Com: -0.243D-02 0.119D-01 0.110D-01-0.102D+00 0.189D+00 0.892D+00 Coeff: 0.228D-06-0.464D-06-0.424D-05 0.114D-04 0.243D-03-0.643D-03 Coeff: -0.243D-02 0.119D-01 0.110D-01-0.102D+00 0.189D+00 0.892D+00 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=1.86D-07 DE=-5.63D-12 OVMax= 3.37D-07 Cycle 13 Pass 1 IDiag 1: E= -229.419112509324 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -229.419112509324 IErMin=13 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-08-0.175D-08 0.239D-05-0.696D-05-0.118D-03 0.353D-03 Coeff-Com: 0.113D-02-0.662D-02-0.474D-02 0.598D-01-0.240D+00-0.213D+00 Coeff-Com: 0.140D+01 Coeff: 0.499D-08-0.175D-08 0.239D-05-0.696D-05-0.118D-03 0.353D-03 Coeff: 0.113D-02-0.662D-02-0.474D-02 0.598D-01-0.240D+00-0.213D+00 Coeff: 0.140D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=9.05D-08 DE=-3.41D-13 OVMax= 3.07D-07 Cycle 14 Pass 1 IDiag 1: E= -229.419112509324 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -229.419112509324 IErMin=14 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 1.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-07 0.470D-07-0.958D-06 0.255D-05 0.453D-04-0.139D-03 Coeff-Com: -0.414D-03 0.259D-02 0.160D-02-0.244D-01 0.118D+00 0.380D-01 Coeff-Com: -0.866D+00 0.173D+01 Coeff: -0.244D-07 0.470D-07-0.958D-06 0.255D-05 0.453D-04-0.139D-03 Coeff: -0.414D-03 0.259D-02 0.160D-02-0.244D-01 0.118D+00 0.380D-01 Coeff: -0.866D+00 0.173D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=4.85D-08 DE=-1.71D-13 OVMax= 1.60D-07 SCF Done: E(UHF) = -229.419112509 A.U. after 14 cycles Convg = 0.4832D-08 -V/T = 2.0020 S**2 = 0.0000 KE= 2.289620577772D+02 PE=-9.430472448642D+02 EE= 2.798159220254D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 15 15:47:55 2009, MaxMem= 157286400 cpu: 0.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:48:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:48:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:48:09 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.94530418D-03-4.61256158D-04 4.37525194D-05 ***** Axes restored to original set ***** Cartesian Forces: Max 0.009568919 RMS 0.003747004 Leave Link 716 at Wed Apr 15 15:48:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed Apr 15 15:48:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.9259622522 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:48:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 492 NPtTot= 61912 NUsed= 65389 NTot= 65421 NSgBfM= 37 37 37 37. Leave Link 302 at Wed Apr 15 15:48:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:48:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.8038 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -116.647056415944 Leave Link 401 at Wed Apr 15 15:48:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 65388 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2241883. IEnd= 87756 IEndB= 87756 NGot= 157286400 MDV= 156721765 LenX= 156721765 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -111.758160499079 DIIS: error= 1.48D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -111.758160499079 IErMin= 1 ErrMin= 1.48D-01 ErrMax= 1.48D-01 EMaxC= 1.00D-01 BMatC= 4.29D+00 BMatP= 4.29D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.97D-02 MaxDP=6.19D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -116.497929373292 Delta-E= -4.739768874213 Rises=F Damp=F DIIS: error= 6.09D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.497929373292 IErMin= 2 ErrMin= 6.09D-02 ErrMax= 6.09D-02 EMaxC= 1.00D-01 BMatC= 3.95D-01 BMatP= 4.29D+00 IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01 Coeff-Com: 0.472D-01 0.953D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.184D-01 0.982D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.75D-02 MaxDP=1.21D-01 DE=-4.74D+00 OVMax= 1.46D-01 Cycle 3 Pass 0 IDiag 1: E= -116.522555930681 Delta-E= -0.024626557389 Rises=F Damp=F DIIS: error= 4.94D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.522555930681 IErMin= 3 ErrMin= 4.94D-02 ErrMax= 4.94D-02 EMaxC= 1.00D-01 BMatC= 3.18D-01 BMatP= 3.95D-01 IDIUse=3 WtCom= 5.06D-01 WtEn= 4.94D-01 Coeff-Com: 0.917D-03 0.472D+00 0.527D+00 Coeff-En: 0.000D+00 0.430D+00 0.570D+00 Coeff: 0.464D-03 0.451D+00 0.548D+00 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.65D-03 MaxDP=6.57D-02 DE=-2.46D-02 OVMax= 7.79D-02 Cycle 4 Pass 0 IDiag 1: E= -116.608290657411 Delta-E= -0.085734726730 Rises=F Damp=F DIIS: error= 5.81D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.608290657411 IErMin= 4 ErrMin= 5.81D-03 ErrMax= 5.81D-03 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 3.18D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: -0.205D-03 0.523D-01 0.105D+00 0.843D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.194D-03 0.493D-01 0.986D-01 0.852D+00 Gap= 0.242 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.84D-02 DE=-8.57D-02 OVMax= 2.47D-02 Cycle 5 Pass 0 IDiag 1: E= -116.608831061058 Delta-E= -0.000540403648 Rises=F Damp=F DIIS: error= 4.49D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.608831061058 IErMin= 5 ErrMin= 4.49D-03 ErrMax= 4.49D-03 EMaxC= 1.00D-01 BMatC= 7.41D-04 BMatP= 1.87D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.49D-02 Coeff-Com: 0.188D-03-0.838D-02 0.145D-01 0.464D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.180D-03-0.801D-02 0.138D-01 0.443D+00 0.551D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.18D-04 MaxDP=6.34D-03 DE=-5.40D-04 OVMax= 1.22D-02 Cycle 6 Pass 0 IDiag 1: E= -116.609056684500 Delta-E= -0.000225623442 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.609056684500 IErMin= 6 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 7.41D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.110D-03-0.112D-01-0.245D-01-0.211D+00 0.312D-01 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.109D-03-0.110D-01-0.241D-01-0.208D+00 0.308D-01 0.121D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=3.01D-03 DE=-2.26D-04 OVMax= 7.47D-03 Cycle 7 Pass 0 IDiag 1: E= -116.609097872031 Delta-E= -0.000041187531 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.609097872031 IErMin= 7 ErrMin= 2.66D-04 ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 7.10D-06 BMatP= 4.73D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.694D-04-0.377D-02-0.105D-01-0.120D+00-0.344D-01 0.461D+00 Coeff-Com: 0.709D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.692D-04-0.376D-02-0.105D-01-0.120D+00-0.344D-01 0.459D+00 Coeff: 0.709D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=7.59D-05 MaxDP=7.46D-04 DE=-4.12D-05 OVMax= 1.81D-03 Cycle 8 Pass 0 IDiag 1: E= -116.609100174322 Delta-E= -0.000002302291 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -116.609100174322 IErMin= 8 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 7.10D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.320D-05 0.384D-03-0.459D-03-0.227D-01-0.284D-01-0.158D-01 Coeff-Com: 0.454D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.119D-01 0.988D+00 Coeff: 0.320D-05 0.383D-03-0.458D-03-0.227D-01-0.283D-01-0.158D-01 Coeff: 0.453D+00 0.614D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=3.13D-04 DE=-2.30D-06 OVMax= 7.92D-04 Cycle 9 Pass 0 IDiag 1: E= -116.609101218412 Delta-E= -0.000001044090 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -116.609101218412 IErMin= 9 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-05 0.176D-03 0.414D-03 0.343D-02 0.219D-03-0.192D-01 Coeff-Com: 0.311D-02 0.477D-01 0.964D+00 Coeff: -0.137D-05 0.176D-03 0.414D-03 0.343D-02 0.219D-03-0.192D-01 Coeff: 0.311D-02 0.477D-01 0.964D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=3.40D-05 DE=-1.04D-06 OVMax= 5.37D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -116.609087190306 Delta-E= 0.000014028106 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.609087190306 IErMin= 1 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 5.97D-09 BMatP= 5.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=3.40D-05 DE= 1.40D-05 OVMax= 2.22D-05 Cycle 11 Pass 1 IDiag 1: E= -116.609087192716 Delta-E= -0.000000002411 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.609087192716 IErMin= 2 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 7.93D-10 BMatP= 5.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D+00 0.870D+00 Coeff: 0.130D+00 0.870D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=8.40D-07 MaxDP=7.77D-06 DE=-2.41D-09 OVMax= 1.95D-05 Cycle 12 Pass 1 IDiag 1: E= -116.609087192838 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.609087192838 IErMin= 3 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 7.35D-10 BMatP= 7.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-01 0.497D+00 0.543D+00 Coeff: -0.397D-01 0.497D+00 0.543D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=4.87D-06 DE=-1.22D-10 OVMax= 7.48D-06 Cycle 13 Pass 1 IDiag 1: E= -116.609087193044 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 5.50D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.609087193044 IErMin= 4 ErrMin= 5.50D-07 ErrMax= 5.50D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 7.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-01 0.656D-02 0.992D-01 0.916D+00 Coeff: -0.218D-01 0.656D-02 0.992D-01 0.916D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.09D-06 DE=-2.06D-10 OVMax= 4.33D-06 Cycle 14 Pass 1 IDiag 1: E= -116.609087193055 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.609087193055 IErMin= 5 ErrMin= 3.90D-07 ErrMax= 3.90D-07 EMaxC= 1.00D-01 BMatC= 6.48D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02-0.600D-01-0.228D-01 0.403D+00 0.684D+00 Coeff: -0.413D-02-0.600D-01-0.228D-01 0.403D+00 0.684D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=7.74D-07 DE=-1.09D-11 OVMax= 2.17D-06 Cycle 15 Pass 1 IDiag 1: E= -116.609087193057 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.609087193057 IErMin= 6 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 6.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-02-0.401D-01-0.422D-01-0.647D-02 0.405D+00 0.681D+00 Coeff: 0.366D-02-0.401D-01-0.422D-01-0.647D-02 0.405D+00 0.681D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.81D-07 DE=-2.56D-12 OVMax= 1.23D-06 Cycle 16 Pass 1 IDiag 1: E= -116.609087193058 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.609087193058 IErMin= 7 ErrMin= 4.01D-08 ErrMax= 4.01D-08 EMaxC= 1.00D-01 BMatC= 5.61D-14 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03 0.229D-02-0.148D-02-0.224D-01-0.288D-01 0.386D-01 Coeff-Com: 0.101D+01 Coeff: 0.409D-03 0.229D-02-0.148D-02-0.224D-01-0.288D-01 0.386D-01 Coeff: 0.101D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.23D-07 DE=-1.11D-12 OVMax= 3.12D-07 Cycle 17 Pass 1 IDiag 1: E= -116.609087193058 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -116.609087193058 IErMin= 8 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 5.61D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-03 0.119D-01 0.109D-01-0.549D-02-0.127D+00-0.175D+00 Coeff-Com: 0.412D+00 0.874D+00 Coeff: -0.793D-03 0.119D-01 0.109D-01-0.549D-02-0.127D+00-0.175D+00 Coeff: 0.412D+00 0.874D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=6.50D-08 DE= 0.00D+00 OVMax= 1.78D-07 SCF Done: E(UB+HF-LYP) = -116.609087193 A.U. after 17 cycles Convg = 0.5954D-08 -V/T = 2.0070 S**2 = 0.7797 KE= 1.158003054768D+02 PE=-4.014340155571D+02 EE= 1.030986606349D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7797, after 0.7502 Leave Link 502 at Wed Apr 15 15:48:34 2009, MaxMem= 157286400 cpu: 6.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:48:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:48:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:48:50 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 8.19777870D-03 7.08100644D-04 8.64547718D-05 ***** Axes restored to original set ***** Cartesian Forces: Max 0.068642467 RMS 0.024032280 Leave Link 716 at Wed Apr 15 15:49:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Wed Apr 15 15:49:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.9259622522 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= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:49:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Leave Link 302 at Wed Apr 15 15:49:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:49:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 1.1308 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -116.038356449712 Leave Link 401 at Wed Apr 15 15:49:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 1344711. IEnd= 22368 IEndB= 22368 NGot= 157286400 MDV= 156787153 LenX= 156787153 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -110.502145968904 DIIS: error= 1.55D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -110.502145968904 IErMin= 1 ErrMin= 1.55D-01 ErrMax= 1.55D-01 EMaxC= 1.00D-01 BMatC= 5.12D+00 BMatP= 5.12D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.31D-02 MaxDP=6.43D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -115.631495196663 Delta-E= -5.129349227759 Rises=F Damp=F DIIS: error= 8.62D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.631495196663 IErMin= 2 ErrMin= 8.62D-02 ErrMax= 8.62D-02 EMaxC= 1.00D-01 BMatC= 6.96D-01 BMatP= 5.12D+00 IDIUse=3 WtCom= 1.38D-01 WtEn= 8.62D-01 Coeff-Com: 0.770D-01 0.923D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.106D-01 0.989D+00 Gap= 0.497 Goal= None Shift= 0.000 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.23D-02 MaxDP=1.17D-01 DE=-5.13D+00 OVMax= 1.35D-01 Cycle 3 Pass 1 IDiag 1: E= -115.786553971982 Delta-E= -0.155058775320 Rises=F Damp=F DIIS: error= 2.25D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.786553971982 IErMin= 3 ErrMin= 2.25D-02 ErrMax= 2.25D-02 EMaxC= 1.00D-01 BMatC= 7.14D-02 BMatP= 6.96D-01 IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01 Coeff-Com: 0.123D-01 0.191D+00 0.797D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.951D-02 0.148D+00 0.843D+00 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.482 Goal= None Shift= 0.000 RMSDP=4.04D-03 MaxDP=3.19D-02 DE=-1.55D-01 OVMax= 5.45D-02 Cycle 4 Pass 1 IDiag 1: E= -115.806544651314 Delta-E= -0.019990679332 Rises=F Damp=F DIIS: error= 1.38D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.806544651314 IErMin= 4 ErrMin= 1.38D-02 ErrMax= 1.38D-02 EMaxC= 1.00D-01 BMatC= 3.99D-03 BMatP= 7.14D-02 IDIUse=3 WtCom= 8.62D-01 WtEn= 1.38D-01 Coeff-Com: 0.281D-03-0.290D-01 0.531D-02 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.242D-03-0.250D-01 0.458D-02 0.102D+01 Gap= 0.521 Goal= None Shift= 0.000 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=2.10D-02 DE=-2.00D-02 OVMax= 3.95D-02 Cycle 5 Pass 1 IDiag 1: E= -115.810361555881 Delta-E= -0.003816904567 Rises=F Damp=F DIIS: error= 9.38D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.810361555881 IErMin= 5 ErrMin= 9.38D-03 ErrMax= 9.38D-03 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 3.99D-03 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.38D-02 Coeff-Com: 0.177D-02 0.149D-01-0.691D-01-0.105D+01 0.210D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.160D-02 0.135D-01-0.626D-01-0.948D+00 0.200D+01 Gap= 0.545 Goal= None Shift= 0.000 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=1.94D-03 MaxDP=2.70D-02 DE=-3.82D-03 OVMax= 5.39D-02 Cycle 6 Pass 1 IDiag 1: E= -115.813399643675 Delta-E= -0.003038087794 Rises=F Damp=F DIIS: error= 4.15D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.813399643675 IErMin= 6 ErrMin= 4.15D-03 ErrMax= 4.15D-03 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 1.77D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-02 Coeff-Com: 0.101D-02 0.140D-01-0.125D-01-0.586D+00 0.349D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.966D-03 0.134D-01-0.120D-01-0.562D+00 0.335D+00 0.123D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=1.64D-02 DE=-3.04D-03 OVMax= 3.19D-02 Cycle 7 Pass 1 IDiag 1: E= -115.814007700262 Delta-E= -0.000608056587 Rises=F Damp=F DIIS: error= 4.81D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.814007700262 IErMin= 7 ErrMin= 4.81D-04 ErrMax= 4.81D-04 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 4.03D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03 Coeff-Com: -0.112D-03-0.638D-02 0.125D-01 0.316D+00-0.305D+00-0.432D+00 Coeff-Com: 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.111D-03-0.635D-02 0.124D-01 0.314D+00-0.303D+00-0.430D+00 Coeff: 0.141D+01 Gap= 0.564 Goal= None Shift= 0.000 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=2.14D-03 DE=-6.08D-04 OVMax= 1.69D-03 Cycle 8 Pass 1 IDiag 1: E= -115.814026324468 Delta-E= -0.000018624206 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.814026324468 IErMin= 8 ErrMin= 2.30D-04 ErrMax= 2.30D-04 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 2.52D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.902D-04 0.319D-02-0.765D-02-0.166D+00 0.156D+00 0.187D+00 Coeff-Com: -0.951D+00 0.178D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.900D-04 0.318D-02-0.763D-02-0.166D+00 0.156D+00 0.187D+00 Coeff: -0.948D+00 0.178D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.68D-03 DE=-1.86D-05 OVMax= 1.57D-03 Cycle 9 Pass 1 IDiag 1: E= -115.814030296925 Delta-E= -0.000003972457 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.814030296925 IErMin= 9 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 4.07D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.163D-04 0.780D-04 0.490D-04-0.203D-02 0.161D-01 0.609D-02 Coeff-Com: 0.185D-01-0.324D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.162D-04 0.779D-04 0.490D-04-0.202D-02 0.161D-01 0.608D-02 Coeff: 0.185D-01-0.324D+00 0.128D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=3.91D-04 DE=-3.97D-06 OVMax= 9.05D-04 Cycle 10 Pass 1 IDiag 1: E= -115.814030776326 Delta-E= -0.000000479402 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.814030776326 IErMin=10 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 3.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-06-0.245D-03 0.492D-03 0.124D-01-0.149D-01-0.128D-01 Coeff-Com: 0.695D-01-0.104D+00-0.137D+00 0.119D+01 Coeff: -0.749D-06-0.245D-03 0.492D-03 0.124D-01-0.149D-01-0.128D-01 Coeff: 0.695D-01-0.104D+00-0.137D+00 0.119D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=7.08D-05 DE=-4.79D-07 OVMax= 7.45D-05 Cycle 11 Pass 1 IDiag 1: E= -115.814030795322 Delta-E= -0.000000018996 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.814030795322 IErMin=11 ErrMin= 7.71D-06 ErrMax= 7.71D-06 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-05-0.188D-04 0.201D-04 0.808D-03-0.324D-02-0.712D-03 Coeff-Com: 0.616D-03 0.329D-01-0.144D+00-0.132D-02 0.111D+01 Coeff: -0.347D-05-0.188D-04 0.201D-04 0.808D-03-0.324D-02-0.712D-03 Coeff: 0.616D-03 0.329D-01-0.144D+00-0.132D-02 0.111D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=3.33D-05 DE=-1.90D-08 OVMax= 6.38D-05 Cycle 12 Pass 1 IDiag 1: E= -115.814030798681 Delta-E= -0.000000003359 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -115.814030798681 IErMin=12 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 3.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-06 0.155D-04-0.914D-05-0.771D-03 0.175D-02 0.581D-03 Coeff-Com: -0.506D-02 0.204D-02 0.464D-01-0.178D+00-0.182D+00 0.131D+01 Coeff: 0.179D-06 0.155D-04-0.914D-05-0.771D-03 0.175D-02 0.581D-03 Coeff: -0.506D-02 0.204D-02 0.464D-01-0.178D+00-0.182D+00 0.131D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=9.67D-07 MaxDP=9.99D-06 DE=-3.36D-09 OVMax= 1.01D-05 Cycle 13 Pass 1 IDiag 1: E= -115.814030798956 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -115.814030798956 IErMin=13 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-07-0.417D-05 0.901D-06 0.210D-03-0.397D-03-0.185D-03 Coeff-Com: 0.163D-02-0.237D-02-0.684D-02 0.526D-01 0.861D-02-0.388D+00 Coeff-Com: 0.133D+01 Coeff: 0.133D-07-0.417D-05 0.901D-06 0.210D-03-0.397D-03-0.185D-03 Coeff: 0.163D-02-0.237D-02-0.684D-02 0.526D-01 0.861D-02-0.388D+00 Coeff: 0.133D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.28D-06 DE=-2.75D-10 OVMax= 2.52D-06 Cycle 14 Pass 1 IDiag 1: E= -115.814030798966 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -115.814030798966 IErMin=14 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-07 0.878D-06 0.144D-05-0.406D-04 0.103D-03 0.176D-04 Coeff-Com: -0.443D-03 0.860D-03 0.141D-02-0.178D-01 0.272D-02 0.144D+00 Coeff-Com: -0.761D+00 0.163D+01 Coeff: -0.587D-07 0.878D-06 0.144D-05-0.406D-04 0.103D-03 0.176D-04 Coeff: -0.443D-03 0.860D-03 0.141D-02-0.178D-01 0.272D-02 0.144D+00 Coeff: -0.761D+00 0.163D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=5.98D-07 DE=-1.00D-11 OVMax= 9.03D-07 Cycle 15 Pass 1 IDiag 1: E= -115.814030798967 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -115.814030798967 IErMin=15 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-07-0.504D-06-0.329D-06 0.214D-04-0.423D-04-0.157D-04 Coeff-Com: 0.212D-03-0.479D-03-0.147D-04 0.654D-02-0.445D-02-0.547D-01 Coeff-Com: 0.385D+00-0.123D+01 0.190D+01 Coeff: 0.211D-07-0.504D-06-0.329D-06 0.214D-04-0.423D-04-0.157D-04 Coeff: 0.212D-03-0.479D-03-0.147D-04 0.654D-02-0.445D-02-0.547D-01 Coeff: 0.385D+00-0.123D+01 0.190D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.74D-07 DE=-1.34D-12 OVMax= 6.91D-07 Cycle 16 Pass 1 IDiag 1: E= -115.814030798968 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -115.814030798968 IErMin=16 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.26D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.218D-06-0.483D-08-0.913D-05 0.153D-04 0.112D-04-0.856D-04 Coeff-Com: 0.181D-03-0.678D-04-0.209D-02 0.199D-02 0.177D-01-0.138D+00 Coeff-Com: 0.498D+00-0.100D+01 0.162D+01 Coeff: 0.218D-06-0.483D-08-0.913D-05 0.153D-04 0.112D-04-0.856D-04 Coeff: 0.181D-03-0.678D-04-0.209D-02 0.199D-02 0.177D-01-0.138D+00 Coeff: 0.498D+00-0.100D+01 0.162D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=7.30D-09 MaxDP=9.34D-08 DE=-3.69D-13 OVMax= 1.73D-07 SCF Done: E(UHF) = -115.814030799 A.U. after 16 cycles Convg = 0.7299D-08 -V/T = 2.0000 S**2 = 0.9663 KE= 1.158113144219D+02 PE=-4.010159700452D+02 EE= 1.034646625722D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9663, after 0.7579 Leave Link 502 at Wed Apr 15 15:49:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:49:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:49:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:49:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-4.74536268D-03-5.67612016D-04 1.07256384D-04 ***** Axes restored to original set ***** Cartesian Forces: Max 0.069730092 RMS 0.022705707 Leave Link 716 at Wed Apr 15 15:49:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: -115.814030798968 ONIOM: gridpoint 2 method: high system: model energy: -116.609087193058 ONIOM: gridpoint 3 method: low system: real energy: -229.419112509324 ONIOM: extrapolated energy = -230.214168903415 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Dipole =-4.47888608D-03 7.83014262D-03 5.03375041D-04 ONIOM: Dipole moment (Debye): X= -0.0114 Y= 0.0199 Z= 0.0013 Tot= 0.0230 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed Apr 15 15:49:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Rotating derivatives to standard orientation. Dipole = 8.99783720D-03 8.14456502D-04 2.29509069D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449883 0.000526593 -0.000443604 2 6 0.000537348 0.000453722 0.000314970 3 6 0.000007167 -0.000722918 0.000052524 4 6 -0.000626451 0.000316094 -0.000130735 5 6 0.000429766 0.000110564 0.000052728 6 6 -0.000034323 -0.000452504 0.000171619 7 1 -0.000007022 -0.000061572 0.000088625 8 1 0.000076062 -0.000149240 -0.000052146 9 1 0.000151890 -0.000016579 -0.000049696 10 1 0.000054197 -0.000049147 -0.000018149 11 1 -0.000141885 -0.000047367 0.000042766 12 1 0.000003133 0.000092355 -0.000028903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722918 RMS 0.000281257 Leave Link 716 at Wed Apr 15 15:49:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000461526 RMS 0.000136460 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.05D+00 RLast= 3.79D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01463 0.01743 0.02097 0.02139 0.02144 Eigenvalues --- 0.02155 0.02159 0.02656 0.03659 0.15315 Eigenvalues --- 0.15697 0.16000 0.16001 0.16024 0.16166 Eigenvalues --- 0.21529 0.22014 0.22384 0.33514 0.33699 Eigenvalues --- 0.33719 0.33720 0.33728 0.34221 0.38366 Eigenvalues --- 0.41852 0.42280 0.45239 0.46629 0.50284 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.13891595D-06. Quartic linear search produced a step of -0.03769. Iteration 1 RMS(Cart)= 0.00120486 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61434 0.00040 -0.00009 0.00102 0.00093 2.61527 R2 2.62741 -0.00033 -0.00032 -0.00012 -0.00044 2.62696 R3 2.02558 0.00006 -0.00005 0.00019 0.00015 2.02573 R4 2.61745 -0.00045 0.00004 -0.00105 -0.00101 2.61644 R5 2.02564 0.00017 -0.00006 0.00054 0.00048 2.02612 R6 2.62410 0.00046 -0.00009 0.00116 0.00107 2.62517 R7 2.02540 0.00015 -0.00006 0.00049 0.00043 2.02583 R8 2.61356 -0.00020 -0.00001 -0.00046 -0.00047 2.61309 R9 2.04682 -0.00002 -0.00002 -0.00002 -0.00005 2.04678 R10 2.61122 0.00004 -0.00008 0.00033 0.00025 2.61147 R11 2.04915 0.00003 -0.00005 0.00023 0.00018 2.04933 R12 2.04684 0.00000 -0.00005 0.00008 0.00003 2.04688 A1 2.09283 0.00013 0.00000 0.00052 0.00051 2.09334 A2 2.09664 -0.00009 0.00005 -0.00052 -0.00047 2.09617 A3 2.09371 -0.00005 -0.00005 0.00001 -0.00004 2.09367 A4 2.09551 -0.00003 0.00000 -0.00009 -0.00009 2.09543 A5 2.09429 0.00001 0.00000 -0.00004 -0.00004 2.09425 A6 2.09337 0.00002 0.00000 0.00014 0.00013 2.09351 A7 2.09358 -0.00012 -0.00003 -0.00036 -0.00038 2.09320 A8 2.09546 0.00004 0.00002 0.00009 0.00011 2.09557 A9 2.09415 0.00008 0.00001 0.00026 0.00027 2.09442 A10 2.09315 0.00007 -0.00004 0.00039 0.00035 2.09350 A11 2.09793 -0.00011 0.00005 -0.00074 -0.00070 2.09723 A12 2.09210 0.00004 -0.00001 0.00036 0.00035 2.09245 A13 2.09764 0.00001 -0.00003 0.00011 0.00008 2.09772 A14 2.09143 0.00015 -0.00009 0.00110 0.00101 2.09244 A15 2.09411 -0.00016 0.00012 -0.00121 -0.00109 2.09303 A16 2.09364 -0.00007 0.00009 -0.00055 -0.00046 2.09318 A17 2.09585 0.00013 -0.00008 0.00093 0.00085 2.09670 A18 2.09369 -0.00006 -0.00001 -0.00038 -0.00039 2.09330 D1 0.00371 -0.00014 -0.00051 -0.00406 -0.00457 -0.00085 D2 -3.14023 -0.00005 -0.00021 -0.00118 -0.00139 3.14156 D3 -3.14138 -0.00001 -0.00007 0.00046 0.00039 -3.14099 D4 -0.00214 0.00008 0.00023 0.00334 0.00356 0.00142 D5 -0.00279 0.00011 0.00042 0.00260 0.00301 0.00022 D6 3.13991 0.00007 0.00027 0.00245 0.00272 -3.14055 D7 -3.14089 -0.00002 -0.00002 -0.00191 -0.00193 3.14036 D8 0.00182 -0.00006 -0.00017 -0.00205 -0.00222 -0.00041 D9 -0.00153 0.00005 0.00021 0.00177 0.00198 0.00045 D10 3.13924 0.00008 0.00037 0.00223 0.00260 -3.14135 D11 -3.14077 -0.00004 -0.00008 -0.00111 -0.00119 3.14122 D12 0.00000 -0.00001 0.00008 -0.00065 -0.00057 -0.00058 D13 -0.00159 0.00006 0.00018 0.00200 0.00217 0.00058 D14 3.14111 0.00001 0.00017 -0.00052 -0.00035 3.14075 D15 3.14083 0.00003 0.00002 0.00153 0.00155 -3.14081 D16 0.00034 -0.00002 0.00001 -0.00098 -0.00097 -0.00063 D17 0.00251 -0.00009 -0.00027 -0.00346 -0.00373 -0.00122 D18 -3.13955 -0.00006 0.00032 -0.00366 -0.00334 3.14030 D19 -3.14018 -0.00004 -0.00026 -0.00095 -0.00121 -3.14139 D20 0.00095 -0.00001 0.00033 -0.00115 -0.00083 0.00012 D21 -0.00032 0.00001 -0.00003 0.00117 0.00114 0.00081 D22 3.14016 0.00005 0.00012 0.00131 0.00143 3.14159 D23 -3.14145 -0.00002 -0.00062 0.00137 0.00075 -3.14070 D24 -0.00097 0.00002 -0.00047 0.00151 0.00104 0.00007 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.004736 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-2.765424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 15 15:49:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853180 0.812143 0.096450 2 6 0 -0.472293 0.809787 0.004568 3 6 0 0.223508 2.006656 -0.014859 4 6 0 -0.465885 3.210473 0.058532 5 6 0 -1.845543 3.211331 0.151539 6 6 0 -2.541543 2.017614 0.170293 7 1 0 -2.392544 -0.114119 0.112101 8 1 0 0.059473 -0.119485 -0.052403 9 1 0 1.293147 2.004992 -0.086256 10 1 0 0.074703 4.148922 0.044422 11 1 0 -2.382634 4.151633 0.209993 12 1 0 -3.622228 2.023070 0.243264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383942 0.000000 3 C 2.398309 1.384563 0.000000 4 C 2.770923 2.401301 1.389181 0.000000 5 C 2.399833 2.770349 2.399980 1.382790 0.000000 6 C 1.390129 2.401688 2.771264 2.396614 1.381929 7 H 1.071970 2.133665 3.370094 3.842889 3.370369 8 H 2.132681 1.072179 2.132790 3.372970 3.842527 9 H 3.369814 2.133904 1.072021 2.137368 3.370932 10 H 3.854028 3.383876 2.148245 1.083107 2.139602 11 H 3.383106 3.854807 3.382817 2.140712 1.084458 12 H 2.148821 3.383951 3.854424 3.377359 2.139390 6 7 8 9 10 6 C 0.000000 7 H 2.137726 0.000000 8 H 3.373732 2.457535 0.000000 9 H 3.843283 4.256089 2.456929 0.000000 10 H 3.376841 4.925993 4.269532 2.469437 0.000000 11 H 2.140296 4.266887 4.926985 4.266989 2.462910 12 H 1.083160 2.469192 4.269999 4.926442 4.269202 11 12 11 H 0.000000 12 H 2.463429 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658219 -1.219781 -0.000314 2 6 0 1.386033 -0.042674 0.000299 3 6 0 0.731500 1.177408 -0.000014 4 6 0 -0.657055 1.219086 -0.000401 5 6 0 -1.383015 0.042187 0.000225 6 6 0 -0.731232 -1.176380 -0.000218 7 1 0 1.164271 -2.164783 0.000485 8 1 0 2.457719 -0.075173 0.000254 9 1 0 1.295144 2.089293 0.000232 10 1 0 -1.172926 2.171450 0.000140 11 1 0 -2.466950 0.075877 0.001142 12 1 0 -1.303955 -2.095741 0.000281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7899275 5.7691055 2.8897491 Leave Link 202 at Wed Apr 15 15:49:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Wed Apr 15 15:49:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.8433702167 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:49:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Wed Apr 15 15:49:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:49:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Leave Link 401 at Wed Apr 15 15:49:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 5874261. IEnd= 33167 IEndB= 33167 NGot= 157286400 MDV= 152383550 LenX= 152383550 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -220.670713143343 DIIS: error= 3.85D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -220.670713143343 IErMin= 1 ErrMin= 3.85D-01 ErrMax= 3.85D-01 EMaxC= 1.00D-01 BMatC= 2.25D+01 BMatP= 2.25D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.443 Goal= None Shift= 0.000 Gap= 0.443 Goal= None Shift= 0.000 GapD= 0.443 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.16D-02 MaxDP=3.73D-01 OVMax= 6.69D-01 Cycle 2 Pass 1 IDiag 1: E= -224.587877784976 Delta-E= -3.917164641633 Rises=F Damp=T DIIS: error= 2.03D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -224.587877784976 IErMin= 2 ErrMin= 2.03D-01 ErrMax= 2.03D-01 EMaxC= 1.00D-01 BMatC= 6.65D+00 BMatP= 2.25D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.973D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.492 Goal= None Shift= 0.000 Gap= 0.492 Goal= None Shift= 0.000 RMSDP=3.21D-02 MaxDP=2.08D-01 DE=-3.92D+00 OVMax= 1.01D-01 Cycle 3 Pass 1 IDiag 1: E= -229.328864215921 Delta-E= -4.740986430946 Rises=F Damp=F DIIS: error= 4.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -229.328864215921 IErMin= 3 ErrMin= 4.44D-02 ErrMax= 4.44D-02 EMaxC= 1.00D-01 BMatC= 2.47D-01 BMatP= 6.65D+00 IDIUse=3 WtCom= 5.56D-01 WtEn= 4.44D-01 Coeff-Com: 0.238D+00-0.556D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.132D+00-0.309D+00 0.118D+01 Gap= 0.490 Goal= None Shift= 0.000 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=8.48D-03 MaxDP=4.59D-02 DE=-4.74D+00 OVMax= 8.24D-02 Cycle 4 Pass 1 IDiag 1: E= -229.415534097932 Delta-E= -0.086669882011 Rises=F Damp=F DIIS: error= 7.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -229.415534097932 IErMin= 4 ErrMin= 7.02D-03 ErrMax= 7.02D-03 EMaxC= 1.00D-01 BMatC= 8.68D-03 BMatP= 2.47D-01 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.02D-02 Coeff-Com: -0.129D-01 0.368D-02 0.434D-01 0.966D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D-01 0.342D-02 0.404D-01 0.968D+00 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.81D-03 MaxDP=9.34D-03 DE=-8.67D-02 OVMax= 1.59D-02 Cycle 5 Pass 1 IDiag 1: E= -229.418951821133 Delta-E= -0.003417723201 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -229.418951821133 IErMin= 5 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 2.99D-04 BMatP= 8.68D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: 0.122D-02 0.252D-03-0.345D-01-0.504D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.121D-02 0.248D-03-0.341D-01-0.497D-01 0.108D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=6.09D-04 MaxDP=3.44D-03 DE=-3.42D-03 OVMax= 5.10D-03 Cycle 6 Pass 1 IDiag 1: E= -229.419107311364 Delta-E= -0.000155490231 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -229.419107311364 IErMin= 6 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 2.99D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.594D-03-0.141D-02 0.606D-02 0.244D-02-0.216D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.593D-03-0.141D-02 0.605D-02 0.243D-02-0.216D+00 0.121D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=8.26D-05 MaxDP=5.36D-04 DE=-1.55D-04 OVMax= 6.56D-04 Cycle 7 Pass 1 IDiag 1: E= -229.419109740954 Delta-E= -0.000002429590 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -229.419109740954 IErMin= 7 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 4.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.448D-03 0.162D-02 0.161D-02-0.566D-01 0.252D+00 Coeff-Com: 0.802D+00 Coeff: 0.192D-03-0.448D-03 0.162D-02 0.161D-02-0.566D-01 0.252D+00 Coeff: 0.802D+00 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=6.24D-05 DE=-2.43D-06 OVMax= 9.92D-05 Cycle 8 Pass 1 IDiag 1: E= -229.419109792277 Delta-E= -0.000000051323 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -229.419109792277 IErMin= 8 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.848D-05-0.307D-03 0.303D-03 0.118D-01-0.840D-01 Coeff-Com: 0.178D+00 0.894D+00 Coeff: 0.115D-04-0.848D-05-0.307D-03 0.303D-03 0.118D-01-0.840D-01 Coeff: 0.178D+00 0.894D+00 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=2.63D-05 DE=-5.13D-08 OVMax= 2.99D-05 Cycle 9 Pass 1 IDiag 1: E= -229.419109799440 Delta-E= -0.000000007163 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -229.419109799440 IErMin= 9 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-05-0.467D-05 0.348D-04-0.823D-04-0.106D-02 0.106D-01 Coeff-Com: -0.608D-01-0.188D+00 0.124D+01 Coeff: 0.180D-05-0.467D-05 0.348D-04-0.823D-04-0.106D-02 0.106D-01 Coeff: -0.608D-01-0.188D+00 0.124D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=4.01D-06 DE=-7.16D-09 OVMax= 9.00D-06 Cycle 10 Pass 1 IDiag 1: E= -229.419109799774 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 6.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -229.419109799774 IErMin=10 ErrMin= 6.65D-07 ErrMax= 6.65D-07 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-06 0.875D-06 0.283D-05 0.137D-04-0.203D-03 0.450D-03 Coeff-Com: 0.120D-01 0.207D-01-0.374D+00 0.134D+01 Coeff: -0.523D-06 0.875D-06 0.283D-05 0.137D-04-0.203D-03 0.450D-03 Coeff: 0.120D-01 0.207D-01-0.374D+00 0.134D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.30D-06 DE=-3.34D-10 OVMax= 4.97D-06 Cycle 11 Pass 1 IDiag 1: E= -229.419109799831 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -229.419109799831 IErMin=11 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-06 0.173D-05-0.810D-05 0.170D-04 0.231D-03-0.231D-02 Coeff-Com: 0.137D-01 0.409D-01-0.295D+00 0.196D+00 0.105D+01 Coeff: -0.749D-06 0.173D-05-0.810D-05 0.170D-04 0.231D-03-0.231D-02 Coeff: 0.137D-01 0.409D-01-0.295D+00 0.196D+00 0.105D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=6.51D-07 DE=-5.72D-11 OVMax= 2.44D-06 Cycle 12 Pass 1 IDiag 1: E= -229.419109799844 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -229.419109799844 IErMin=12 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-07-0.102D-06 0.269D-06-0.707D-05 0.239D-04 0.215D-03 Coeff-Com: -0.524D-02-0.120D-01 0.137D+00-0.223D+00-0.513D+00 0.162D+01 Coeff: 0.440D-07-0.102D-06 0.269D-06-0.707D-05 0.239D-04 0.215D-03 Coeff: -0.524D-02-0.120D-01 0.137D+00-0.223D+00-0.513D+00 0.162D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=3.72D-07 DE=-1.31D-11 OVMax= 1.39D-06 Cycle 13 Pass 1 IDiag 1: E= -229.419109799845 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -229.419109799845 IErMin=13 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 5.00D-14 BMatP= 1.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-07-0.110D-06 0.295D-06 0.203D-05-0.195D-04 0.252D-04 Coeff-Com: 0.143D-02 0.291D-02-0.397D-01 0.892D-01 0.911D-01-0.546D+00 Coeff-Com: 0.140D+01 Coeff: 0.536D-07-0.110D-06 0.295D-06 0.203D-05-0.195D-04 0.252D-04 Coeff: 0.143D-02 0.291D-02-0.397D-01 0.892D-01 0.911D-01-0.546D+00 Coeff: 0.140D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=6.69D-09 MaxDP=5.67D-08 DE=-1.02D-12 OVMax= 1.70D-07 SCF Done: E(UHF) = -229.419109800 A.U. after 13 cycles Convg = 0.6690D-08 -V/T = 2.0020 S**2 = 0.0000 KE= 2.289605821429D+02 PE=-9.430324230913D+02 EE= 2.798093609319D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 15 15:49:56 2009, MaxMem= 157286400 cpu: 0.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:50:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:50:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:50:04 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 3.93140290D-03-1.19463411D-04 8.65911126D-04 ***** Axes restored to original set ***** Cartesian Forces: Max 0.009603328 RMS 0.003764863 Leave Link 716 at Wed Apr 15 15:50:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed Apr 15 15:50:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.9263840887 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:50:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 492 NPtTot= 61912 NUsed= 65389 NTot= 65421 NSgBfM= 37 37 37 37. Leave Link 302 at Wed Apr 15 15:50:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:50:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.8081 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -116.646999767004 Leave Link 401 at Wed Apr 15 15:50:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 65388 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2241883. IEnd= 87756 IEndB= 87756 NGot= 157286400 MDV= 156721765 LenX= 156721765 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -110.916735393808 DIIS: error= 2.27D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -110.916735393808 IErMin= 1 ErrMin= 2.27D-01 ErrMax= 2.27D-01 EMaxC= 1.00D-01 BMatC= 6.09D+00 BMatP= 6.09D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.55D-02 MaxDP=5.70D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -116.497961169518 Delta-E= -5.581225775710 Rises=F Damp=F DIIS: error= 6.09D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.497961169518 IErMin= 2 ErrMin= 6.09D-02 ErrMax= 6.09D-02 EMaxC= 1.00D-01 BMatC= 3.95D-01 BMatP= 6.09D+00 IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01 Coeff-Com: 0.197D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.771D-02 0.992D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.75D-02 MaxDP=1.21D-01 DE=-5.58D+00 OVMax= 1.45D-01 Cycle 3 Pass 0 IDiag 1: E= -116.522893392629 Delta-E= -0.024932223111 Rises=F Damp=F DIIS: error= 4.95D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.522893392629 IErMin= 3 ErrMin= 4.95D-02 ErrMax= 4.95D-02 EMaxC= 1.00D-01 BMatC= 3.16D-01 BMatP= 3.95D-01 IDIUse=3 WtCom= 5.05D-01 WtEn= 4.95D-01 Coeff-Com: 0.884D-03 0.471D+00 0.528D+00 Coeff-En: 0.000D+00 0.429D+00 0.571D+00 Coeff: 0.447D-03 0.450D+00 0.549D+00 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.64D-03 MaxDP=6.56D-02 DE=-2.49D-02 OVMax= 7.84D-02 Cycle 4 Pass 0 IDiag 1: E= -116.608361677008 Delta-E= -0.085468284379 Rises=F Damp=F DIIS: error= 5.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.608361677008 IErMin= 4 ErrMin= 5.44D-03 ErrMax= 5.44D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 3.16D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.44D-02 Coeff-Com: -0.935D-03 0.426D-01 0.946D-01 0.864D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.884D-03 0.402D-01 0.895D-01 0.871D+00 Gap= 0.242 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=1.78D-02 DE=-8.55D-02 OVMax= 2.36D-02 Cycle 5 Pass 0 IDiag 1: E= -116.608908418265 Delta-E= -0.000546741258 Rises=F Damp=F DIIS: error= 4.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.608908418265 IErMin= 5 ErrMin= 4.18D-03 ErrMax= 4.18D-03 EMaxC= 1.00D-01 BMatC= 5.95D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02 Coeff-Com: -0.274D-04-0.823D-02 0.149D-01 0.457D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.262D-04-0.788D-02 0.142D-01 0.437D+00 0.556D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=6.02D-03 DE=-5.47D-04 OVMax= 1.13D-02 Cycle 6 Pass 0 IDiag 1: E= -116.609093556873 Delta-E= -0.000185138608 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.609093556873 IErMin= 6 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 4.75D-05 BMatP= 5.95D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.309D-03-0.115D-01-0.256D-01-0.230D+00 0.527D-01 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.304D-03-0.114D-01-0.252D-01-0.227D+00 0.519D-01 0.121D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=3.24D-03 DE=-1.85D-04 OVMax= 7.82D-03 Cycle 7 Pass 0 IDiag 1: E= -116.609136108655 Delta-E= -0.000042551783 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.609136108655 IErMin= 7 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 4.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.191D-04-0.478D-04-0.262D-02-0.491D-01-0.445D-01 0.457D-01 Coeff-Com: 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.191D-04-0.477D-04-0.261D-02-0.490D-01-0.444D-01 0.456D-01 Coeff: 0.105D+01 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=7.69D-04 DE=-4.26D-05 OVMax= 1.53D-03 Cycle 8 Pass 0 IDiag 1: E= -116.609137495240 Delta-E= -0.000001386585 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -116.609137495240 IErMin= 8 ErrMin= 5.52D-05 ErrMax= 5.52D-05 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05 0.322D-03-0.289D-03-0.130D-01-0.184D-01-0.193D-01 Coeff-Com: 0.435D+00 0.616D+00 Coeff: -0.135D-05 0.322D-03-0.289D-03-0.130D-01-0.184D-01-0.193D-01 Coeff: 0.435D+00 0.616D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=9.01D-05 DE=-1.39D-06 OVMax= 2.72D-04 Cycle 9 Pass 0 IDiag 1: E= -116.609137559342 Delta-E= -0.000000064102 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -116.609137559342 IErMin= 9 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-05 0.199D-03 0.424D-03 0.338D-02-0.532D-03-0.211D-01 Coeff-Com: 0.218D-01 0.364D+00 0.632D+00 Coeff: -0.502D-05 0.199D-03 0.424D-03 0.338D-02-0.532D-03-0.211D-01 Coeff: 0.218D-01 0.364D+00 0.632D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=3.81D-05 DE=-6.41D-08 OVMax= 1.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -116.609117576517 Delta-E= 0.000019982824 Rises=F Damp=F DIIS: error= 9.01D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.609117576517 IErMin= 1 ErrMin= 9.01D-06 ErrMax= 9.01D-06 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=3.81D-05 DE= 2.00D-05 OVMax= 2.74D-05 Cycle 11 Pass 1 IDiag 1: E= -116.609117578115 Delta-E= -0.000000001597 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.609117578115 IErMin= 2 ErrMin= 4.23D-06 ErrMax= 4.23D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D+00 0.635D+00 Coeff: 0.365D+00 0.635D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=7.96D-06 DE=-1.60D-09 OVMax= 2.57D-05 Cycle 12 Pass 1 IDiag 1: E= -116.609117578550 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.609117578550 IErMin= 3 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 8.73D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-01 0.378D+00 0.688D+00 Coeff: -0.660D-01 0.378D+00 0.688D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=4.61D-06 DE=-4.35D-10 OVMax= 1.05D-05 Cycle 13 Pass 1 IDiag 1: E= -116.609117578808 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.609117578808 IErMin= 4 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 8.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-01 0.105D+00 0.239D+00 0.695D+00 Coeff: -0.382D-01 0.105D+00 0.239D+00 0.695D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.23D-06 DE=-2.59D-10 OVMax= 2.63D-06 Cycle 14 Pass 1 IDiag 1: E= -116.609117578817 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.609117578817 IErMin= 5 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02-0.428D-01-0.559D-01 0.367D+00 0.736D+00 Coeff: -0.437D-02-0.428D-01-0.559D-01 0.367D+00 0.736D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=7.85D-07 DE=-8.10D-12 OVMax= 1.03D-06 Cycle 15 Pass 1 IDiag 1: E= -116.609117578820 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.609117578820 IErMin= 6 ErrMin= 6.46D-08 ErrMax= 6.46D-08 EMaxC= 1.00D-01 BMatC= 5.53D-13 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-02-0.285D-01-0.521D-01 0.448D-01 0.250D+00 0.782D+00 Coeff: 0.357D-02-0.285D-01-0.521D-01 0.448D-01 0.250D+00 0.782D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.25D-07 DE=-3.21D-12 OVMax= 2.88D-07 Cycle 16 Pass 1 IDiag 1: E= -116.609117578820 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.609117578820 IErMin= 7 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 3.91D-14 BMatP= 5.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.875D-02-0.175D-01 0.627D-03 0.636D-01 0.305D+00 Coeff-Com: 0.656D+00 Coeff: 0.142D-02-0.875D-02-0.175D-01 0.627D-03 0.636D-01 0.305D+00 Coeff: 0.656D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=4.49D-08 DE=-2.84D-13 OVMax= 7.69D-08 SCF Done: E(UB+HF-LYP) = -116.609117579 A.U. after 16 cycles Convg = 0.4197D-08 -V/T = 2.0070 S**2 = 0.7797 KE= 1.158000870670D+02 PE=-4.014347972593D+02 EE= 1.030992085249D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7797, after 0.7502 Leave Link 502 at Wed Apr 15 15:50:31 2009, MaxMem= 157286400 cpu: 6.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:50:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:50:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:50:39 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.25051472D-03 2.65026321D-04 6.63892522D-04 ***** Axes restored to original set ***** Cartesian Forces: Max 0.068293798 RMS 0.023982838 Leave Link 716 at Wed Apr 15 15:50:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Wed Apr 15 15:50:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.9263840887 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= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:50:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Leave Link 302 at Wed Apr 15 15:50:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:50:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 1.1527 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -116.038304856335 Leave Link 401 at Wed Apr 15 15:50:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 1344711. IEnd= 22368 IEndB= 22368 NGot= 157286400 MDV= 156787153 LenX= 156787153 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -109.400709577675 DIIS: error= 2.69D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -109.400709577675 IErMin= 1 ErrMin= 2.69D-01 ErrMax= 2.69D-01 EMaxC= 1.00D-01 BMatC= 7.69D+00 BMatP= 7.69D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.01D-01 MaxDP=5.79D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -115.631521642789 Delta-E= -6.230812065114 Rises=F Damp=F DIIS: error= 8.62D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.631521642789 IErMin= 2 ErrMin= 8.62D-02 ErrMax= 8.62D-02 EMaxC= 1.00D-01 BMatC= 6.96D-01 BMatP= 7.69D+00 IDIUse=3 WtCom= 1.38D-01 WtEn= 8.62D-01 Coeff-Com: 0.216D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.297D-02 0.997D+00 Gap= 0.496 Goal= None Shift= 0.000 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.23D-02 MaxDP=1.16D-01 DE=-6.23D+00 OVMax= 1.34D-01 Cycle 3 Pass 1 IDiag 1: E= -115.786767144226 Delta-E= -0.155245501438 Rises=F Damp=F DIIS: error= 2.24D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.786767144226 IErMin= 3 ErrMin= 2.24D-02 ErrMax= 2.24D-02 EMaxC= 1.00D-01 BMatC= 6.99D-02 BMatP= 6.96D-01 IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01 Coeff-Com: 0.995D-02 0.187D+00 0.803D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.773D-02 0.145D+00 0.847D+00 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.481 Goal= None Shift= 0.000 RMSDP=3.99D-03 MaxDP=3.16D-02 DE=-1.55D-01 OVMax= 5.42D-02 Cycle 4 Pass 1 IDiag 1: E= -115.806451705855 Delta-E= -0.019684561629 Rises=F Damp=F DIIS: error= 1.39D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.806451705855 IErMin= 4 ErrMin= 1.39D-02 ErrMax= 1.39D-02 EMaxC= 1.00D-01 BMatC= 4.06D-03 BMatP= 6.99D-02 IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01 Coeff-Com: 0.225D-03-0.291D-01 0.643D-02 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.194D-03-0.250D-01 0.554D-02 0.102D+01 Gap= 0.521 Goal= None Shift= 0.000 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=1.40D-03 MaxDP=2.11D-02 DE=-1.97D-02 OVMax= 3.97D-02 Cycle 5 Pass 1 IDiag 1: E= -115.810321473716 Delta-E= -0.003869767861 Rises=F Damp=F DIIS: error= 9.48D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.810321473716 IErMin= 5 ErrMin= 9.48D-03 ErrMax= 9.48D-03 EMaxC= 1.00D-01 BMatC= 1.80D-03 BMatP= 4.06D-03 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.48D-02 Coeff-Com: 0.188D-02 0.139D-01-0.697D-01-0.102D+01 0.207D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.170D-02 0.126D-01-0.631D-01-0.921D+00 0.197D+01 Gap= 0.545 Goal= None Shift= 0.000 Gap= 0.523 Goal= None Shift= 0.000 RMSDP=1.94D-03 MaxDP=2.69D-02 DE=-3.87D-03 OVMax= 5.38D-02 Cycle 6 Pass 1 IDiag 1: E= -115.813390869864 Delta-E= -0.003069396148 Rises=F Damp=F DIIS: error= 4.29D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.813390869864 IErMin= 6 ErrMin= 4.29D-03 ErrMax= 4.29D-03 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 1.80D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: 0.698D-03 0.143D-01-0.148D-01-0.609D+00 0.372D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.668D-03 0.137D-01-0.142D-01-0.583D+00 0.356D+00 0.123D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=1.70D-02 DE=-3.07D-03 OVMax= 3.29D-02 Cycle 7 Pass 1 IDiag 1: E= -115.814033416127 Delta-E= -0.000642546263 Rises=F Damp=F DIIS: error= 4.76D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.814033416127 IErMin= 7 ErrMin= 4.76D-04 ErrMax= 4.76D-04 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 4.27D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03 Coeff-Com: -0.678D-04-0.666D-02 0.144D-01 0.326D+00-0.299D+00-0.474D+00 Coeff-Com: 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.674D-04-0.663D-02 0.143D-01 0.324D+00-0.298D+00-0.472D+00 Coeff: 0.144D+01 Gap= 0.564 Goal= None Shift= 0.000 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.16D-03 DE=-6.43D-04 OVMax= 1.73D-03 Cycle 8 Pass 1 IDiag 1: E= -115.814052199530 Delta-E= -0.000018783403 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.814052199530 IErMin= 8 ErrMin= 2.32D-04 ErrMax= 2.32D-04 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 2.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.271D-04 0.357D-02-0.954D-02-0.181D+00 0.156D+00 0.236D+00 Coeff-Com: -0.101D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.271D-04 0.356D-02-0.952D-02-0.181D+00 0.156D+00 0.235D+00 Coeff: -0.101D+01 0.181D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=1.78D-03 DE=-1.88D-05 OVMax= 1.83D-03 Cycle 9 Pass 1 IDiag 1: E= -115.814056170465 Delta-E= -0.000003970935 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.814056170465 IErMin= 9 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 4.10D-07 BMatP= 4.11D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.302D-04 0.166D-05 0.451D-03 0.669D-03 0.174D-01-0.213D-02 Coeff-Com: 0.324D-01-0.324D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.302D-04 0.166D-05 0.450D-03 0.668D-03 0.173D-01-0.213D-02 Coeff: 0.324D-01-0.324D+00 0.128D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=4.64D-04 DE=-3.97D-06 OVMax= 1.07D-03 Cycle 10 Pass 1 IDiag 1: E= -115.814056733135 Delta-E= -0.000000562670 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.814056733135 IErMin=10 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 4.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-05-0.233D-03 0.423D-03 0.117D-01-0.161D-01-0.134D-01 Coeff-Com: 0.637D-01-0.633D-01-0.281D+00 0.130D+01 Coeff: -0.516D-05-0.233D-03 0.423D-03 0.117D-01-0.161D-01-0.134D-01 Coeff: 0.637D-01-0.633D-01-0.281D+00 0.130D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=9.76D-05 DE=-5.63D-07 OVMax= 1.06D-04 Cycle 11 Pass 1 IDiag 1: E= -115.814056756559 Delta-E= -0.000000023424 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.814056756559 IErMin=11 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-05-0.142D-04 0.390D-04 0.674D-03-0.170D-02-0.542D-03 Coeff-Com: -0.509D-03 0.178D-01-0.511D-01-0.197D+00 0.123D+01 Coeff: -0.213D-05-0.142D-04 0.390D-04 0.674D-03-0.170D-02-0.542D-03 Coeff: -0.509D-03 0.178D-01-0.511D-01-0.197D+00 0.123D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.89D-05 DE=-2.34D-08 OVMax= 4.17D-05 Cycle 12 Pass 1 IDiag 1: E= -115.814056758664 Delta-E= -0.000000002105 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -115.814056758664 IErMin=12 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-06 0.193D-04-0.137D-04-0.970D-03 0.182D-02 0.101D-02 Coeff-Com: -0.634D-02 0.479D-02 0.482D-01-0.233D+00 0.113D+00 0.107D+01 Coeff: 0.570D-06 0.193D-04-0.137D-04-0.970D-03 0.182D-02 0.101D-02 Coeff: -0.634D-02 0.479D-02 0.482D-01-0.233D+00 0.113D+00 0.107D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=6.69D-07 MaxDP=6.87D-06 DE=-2.11D-09 OVMax= 6.38D-06 Cycle 13 Pass 1 IDiag 1: E= -115.814056758829 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -115.814056758829 IErMin=13 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-07-0.452D-05-0.958D-07 0.228D-03-0.365D-03-0.293D-03 Coeff-Com: 0.184D-02-0.268D-02-0.902D-02 0.723D-01-0.969D-01-0.285D+00 Coeff-Com: 0.132D+01 Coeff: -0.915D-07-0.452D-05-0.958D-07 0.228D-03-0.365D-03-0.293D-03 Coeff: 0.184D-02-0.268D-02-0.902D-02 0.723D-01-0.969D-01-0.285D+00 Coeff: 0.132D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.24D-06 DE=-1.65D-10 OVMax= 1.34D-06 Cycle 14 Pass 1 IDiag 1: E= -115.814056758836 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -115.814056758836 IErMin=14 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-07 0.499D-06 0.302D-05-0.219D-04 0.566D-04 0.258D-04 Coeff-Com: -0.364D-03 0.699D-03 0.229D-02-0.229D-01 0.415D-01 0.838D-01 Coeff-Com: -0.667D+00 0.156D+01 Coeff: -0.369D-07 0.499D-06 0.302D-05-0.219D-04 0.566D-04 0.258D-04 Coeff: -0.364D-03 0.699D-03 0.229D-02-0.229D-01 0.415D-01 0.838D-01 Coeff: -0.667D+00 0.156D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=4.82D-07 DE=-7.82D-12 OVMax= 6.86D-07 Cycle 15 Pass 1 IDiag 1: E= -115.814056758838 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -115.814056758838 IErMin=15 ErrMin= 4.37D-08 ErrMax= 4.37D-08 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-07-0.457D-06-0.940D-06 0.193D-04-0.303D-04-0.269D-04 Coeff-Com: 0.208D-03-0.417D-03-0.724D-03 0.970D-02-0.202D-01-0.338D-01 Coeff-Com: 0.340D+00-0.114D+01 0.184D+01 Coeff: 0.152D-07-0.457D-06-0.940D-06 0.193D-04-0.303D-04-0.269D-04 Coeff: 0.208D-03-0.417D-03-0.724D-03 0.970D-02-0.202D-01-0.338D-01 Coeff: 0.340D+00-0.114D+01 0.184D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=2.10D-07 DE=-1.02D-12 OVMax= 5.09D-07 Cycle 16 Pass 1 IDiag 1: E= -115.814056758838 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -115.814056758838 IErMin=16 ErrMin= 1.43D-08 ErrMax= 1.43D-08 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 1.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.19D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.158D-06 0.316D-06-0.638D-05 0.100D-04 0.110D-04-0.697D-04 Coeff-Com: 0.129D-03 0.241D-03-0.318D-02 0.698D-02 0.107D-01-0.117D+00 Coeff-Com: 0.435D+00-0.925D+00 0.159D+01 Coeff: 0.158D-06 0.316D-06-0.638D-05 0.100D-04 0.110D-04-0.697D-04 Coeff: 0.129D-03 0.241D-03-0.318D-02 0.698D-02 0.107D-01-0.117D+00 Coeff: 0.435D+00-0.925D+00 0.159D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=7.66D-08 DE=-2.56D-13 OVMax= 1.21D-07 SCF Done: E(UHF) = -115.814056759 A.U. after 16 cycles Convg = 0.5906D-08 -V/T = 2.0000 S**2 = 0.9663 KE= 1.158110597117D+02 PE=-4.010166982443D+02 EE= 1.034651976851D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9663, after 0.7579 Leave Link 502 at Wed Apr 15 15:50:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:51:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:51:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:51:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 4.75547386D-03-6.90053016D-05 6.66780979D-04 ***** Axes restored to original set ***** Cartesian Forces: Max 0.069385271 RMS 0.022658946 Leave Link 716 at Wed Apr 15 15:51:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: -115.814056758838 ONIOM: gridpoint 2 method: high system: model energy: -116.609117578820 ONIOM: gridpoint 3 method: low system: real energy: -229.419109799845 ONIOM: extrapolated energy = -230.214170619827 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Dipole =-4.49672402D-03 7.81714499D-03 1.34561151D-03 ONIOM: Dipole moment (Debye): X= -0.0114 Y= 0.0199 Z= 0.0034 Tot= 0.0232 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed Apr 15 15:51:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Rotating derivatives to standard orientation. Dipole =-9.07458569D-03 2.14568212D-04 8.63022669D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258100 0.000237537 0.000152788 2 6 0.000147610 0.000108344 -0.000139319 3 6 0.000004495 -0.000234150 -0.000027852 4 6 -0.000263419 0.000150804 0.000176692 5 6 0.000279434 0.000154508 -0.000094645 6 6 0.000106049 -0.000432840 0.000047496 7 1 0.000004333 -0.000017251 -0.000061613 8 1 -0.000045628 0.000002009 0.000041244 9 1 -0.000028798 0.000039450 -0.000006281 10 1 0.000016490 0.000000151 -0.000036446 11 1 0.000006238 -0.000026922 -0.000032270 12 1 0.000031297 0.000018360 -0.000019793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432840 RMS 0.000139990 Leave Link 716 at Wed Apr 15 15:51:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315602 RMS 0.000067289 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 Trust test= 6.21D-01 RLast= 1.11D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01463 0.01824 0.02063 0.02140 0.02148 Eigenvalues --- 0.02159 0.02355 0.03364 0.03684 0.13402 Eigenvalues --- 0.15705 0.16000 0.16010 0.16038 0.16287 Eigenvalues --- 0.21567 0.22025 0.22617 0.31012 0.33534 Eigenvalues --- 0.33719 0.33723 0.33727 0.33921 0.34518 Eigenvalues --- 0.39957 0.42176 0.45016 0.47028 0.53078 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34707422D-06. Quartic linear search produced a step of -0.20483. Iteration 1 RMS(Cart)= 0.00055624 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61527 0.00006 -0.00019 0.00059 0.00040 2.61567 R2 2.62696 -0.00032 0.00009 -0.00098 -0.00089 2.62607 R3 2.02573 0.00001 -0.00003 0.00007 0.00004 2.02577 R4 2.61644 -0.00009 0.00021 -0.00068 -0.00048 2.61597 R5 2.02612 -0.00003 -0.00010 0.00013 0.00003 2.02616 R6 2.62517 0.00011 -0.00022 0.00075 0.00053 2.62570 R7 2.02583 -0.00003 -0.00009 0.00010 0.00001 2.02584 R8 2.61309 -0.00023 0.00010 -0.00068 -0.00058 2.61251 R9 2.04678 0.00001 0.00001 -0.00002 -0.00001 2.04677 R10 2.61147 0.00017 -0.00005 0.00045 0.00040 2.61187 R11 2.04933 -0.00003 -0.00004 0.00000 -0.00003 2.04930 R12 2.04688 -0.00003 -0.00001 -0.00007 -0.00008 2.04680 A1 2.09334 -0.00003 -0.00010 0.00012 0.00001 2.09336 A2 2.09617 0.00000 0.00010 -0.00027 -0.00018 2.09600 A3 2.09367 0.00003 0.00001 0.00016 0.00017 2.09383 A4 2.09543 0.00001 0.00002 -0.00001 0.00001 2.09544 A5 2.09425 -0.00005 0.00001 -0.00026 -0.00025 2.09400 A6 2.09351 0.00004 -0.00003 0.00027 0.00024 2.09375 A7 2.09320 0.00001 0.00008 -0.00013 -0.00005 2.09315 A8 2.09557 0.00004 -0.00002 0.00025 0.00022 2.09580 A9 2.09442 -0.00004 -0.00006 -0.00012 -0.00017 2.09424 A10 2.09350 -0.00005 -0.00007 -0.00001 -0.00008 2.09342 A11 2.09723 0.00001 0.00014 -0.00034 -0.00020 2.09703 A12 2.09245 0.00004 -0.00007 0.00035 0.00028 2.09273 A13 2.09772 0.00001 -0.00002 0.00005 0.00003 2.09775 A14 2.09244 0.00000 -0.00021 0.00046 0.00025 2.09269 A15 2.09303 -0.00001 0.00022 -0.00050 -0.00028 2.09275 A16 2.09318 0.00005 0.00009 -0.00002 0.00008 2.09326 A17 2.09670 -0.00001 -0.00017 0.00044 0.00027 2.09697 A18 2.09330 -0.00004 0.00008 -0.00042 -0.00034 2.09296 D1 -0.00085 0.00003 0.00094 0.00062 0.00155 0.00070 D2 3.14156 0.00001 0.00029 0.00028 0.00057 -3.14106 D3 -3.14099 -0.00002 -0.00008 -0.00088 -0.00096 3.14124 D4 0.00142 -0.00004 -0.00073 -0.00122 -0.00195 -0.00052 D5 0.00022 -0.00001 -0.00062 0.00000 -0.00062 -0.00040 D6 -3.14055 -0.00004 -0.00056 -0.00129 -0.00185 3.14079 D7 3.14036 0.00004 0.00040 0.00149 0.00189 -3.14093 D8 -0.00041 0.00001 0.00046 0.00021 0.00066 0.00025 D9 0.00045 -0.00002 -0.00041 -0.00042 -0.00082 -0.00037 D10 -3.14135 -0.00001 -0.00053 0.00009 -0.00044 3.14140 D11 3.14122 0.00001 0.00024 -0.00008 0.00016 3.14139 D12 -0.00058 0.00002 0.00012 0.00043 0.00055 -0.00003 D13 0.00058 -0.00002 -0.00044 -0.00040 -0.00085 -0.00027 D14 3.14075 0.00003 0.00007 0.00099 0.00107 -3.14137 D15 -3.14081 -0.00003 -0.00032 -0.00091 -0.00123 3.14115 D16 -0.00063 0.00002 0.00020 0.00048 0.00068 0.00005 D17 -0.00122 0.00005 0.00076 0.00102 0.00179 0.00057 D18 3.14030 0.00004 0.00068 0.00121 0.00189 -3.14100 D19 -3.14139 0.00000 0.00025 -0.00037 -0.00012 -3.14151 D20 0.00012 -0.00001 0.00017 -0.00018 -0.00001 0.00011 D21 0.00081 -0.00003 -0.00023 -0.00082 -0.00106 -0.00024 D22 3.14159 0.00000 -0.00029 0.00046 0.00017 -3.14143 D23 -3.14070 -0.00003 -0.00015 -0.00101 -0.00116 3.14133 D24 0.00007 0.00000 -0.00021 0.00028 0.00006 0.00014 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002344 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-5.657549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 15 15:51:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853250 0.812286 0.097379 2 6 0 -0.472230 0.809912 0.004303 3 6 0 0.223526 2.006524 -0.014671 4 6 0 -0.465970 3.210565 0.059385 5 6 0 -1.845375 3.211324 0.151550 6 6 0 -2.541371 2.017368 0.170969 7 1 0 -2.392572 -0.114042 0.111785 8 1 0 0.059255 -0.119519 -0.053003 9 1 0 1.293140 2.005065 -0.086568 10 1 0 0.074753 4.148922 0.044622 11 1 0 -2.382857 4.151459 0.208752 12 1 0 -3.622067 2.023153 0.243140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384155 0.000000 3 C 2.398283 1.384311 0.000000 4 C 2.770872 2.401293 1.389462 0.000000 5 C 2.399662 2.770196 2.399901 1.382481 0.000000 6 C 1.389657 2.401472 2.771143 2.396551 1.382142 7 H 1.071989 2.133766 3.369980 3.842858 3.370321 8 H 2.132734 1.072196 2.132724 3.373122 3.842392 9 H 3.369915 2.133819 1.072029 2.137522 3.370762 10 H 3.853974 3.383756 2.148376 1.083104 2.139490 11 H 3.382744 3.854637 3.382883 2.140572 1.084441 12 H 2.148525 3.383854 3.854262 3.377079 2.139340 6 7 8 9 10 6 C 0.000000 7 H 2.137417 0.000000 8 H 3.373382 2.457365 0.000000 9 H 3.843169 4.256106 2.457124 0.000000 10 H 3.376920 4.925959 4.269586 2.469373 0.000000 11 H 2.140303 4.266614 4.926833 4.266987 2.463086 12 H 1.083120 2.469112 4.269764 4.926287 4.269050 11 12 11 H 0.000000 12 H 2.463029 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663785 -1.216684 -0.000286 2 6 0 -1.386157 -0.035980 0.000159 3 6 0 -0.726015 1.180791 -0.000015 4 6 0 0.663004 1.215879 -0.000190 5 6 0 1.383110 0.035752 0.000129 6 6 0 0.725384 -1.179860 -0.000063 7 1 0 -1.174461 -2.159218 0.000179 8 1 0 -2.457994 -0.063703 0.000484 9 1 0 -1.285165 2.095448 0.000148 10 1 0 1.183203 2.165882 -0.000115 11 1 0 2.467185 0.063935 0.000554 12 1 0 1.293982 -2.101730 0.000341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7901287 5.7697299 2.8899557 Leave Link 202 at Wed Apr 15 15:51:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l120.exe) ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Wed Apr 15 15:51:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.8502356209 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= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:51:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Wed Apr 15 15:51:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:51:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Leave Link 401 at Wed Apr 15 15:51:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 5874261. IEnd= 33167 IEndB= 33167 NGot= 157286400 MDV= 152383550 LenX= 152383550 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -222.456490988713 DIIS: error= 3.17D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -222.456490988713 IErMin= 1 ErrMin= 3.17D-01 ErrMax= 3.17D-01 EMaxC= 1.00D-01 BMatC= 1.23D+01 BMatP= 1.23D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.467 Goal= None Shift= 0.000 Gap= 0.467 Goal= None Shift= 0.000 GapD= 0.467 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.54D-02 MaxDP=6.07D-01 OVMax= 7.22D-01 Cycle 2 Pass 1 IDiag 1: E= -225.420338273982 Delta-E= -2.963847285269 Rises=F Damp=T DIIS: error= 1.63D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -225.420338273982 IErMin= 2 ErrMin= 1.63D-01 ErrMax= 1.63D-01 EMaxC= 1.00D-01 BMatC= 3.69D+00 BMatP= 1.23D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.652 Goal= None Shift= 0.000 Gap= 0.652 Goal= None Shift= 0.000 RMSDP=2.85D-02 MaxDP=2.98D-01 DE=-2.96D+00 OVMax= 8.62D-02 Cycle 3 Pass 1 IDiag 1: E= -229.371186890968 Delta-E= -3.950848616986 Rises=F Damp=F DIIS: error= 3.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -229.371186890968 IErMin= 3 ErrMin= 3.13D-02 ErrMax= 3.13D-02 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 3.69D+00 IDIUse=3 WtCom= 6.87D-01 WtEn= 3.13D-01 Coeff-Com: 0.381D+00-0.813D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.262D+00-0.559D+00 0.130D+01 Gap= 0.490 Goal= None Shift= 0.000 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=4.89D-03 MaxDP=3.53D-02 DE=-3.95D+00 OVMax= 5.36D-02 Cycle 4 Pass 1 IDiag 1: E= -229.417633459080 Delta-E= -0.046446568112 Rises=F Damp=F DIIS: error= 5.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -229.417633459080 IErMin= 4 ErrMin= 5.21D-03 ErrMax= 5.21D-03 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 1.30D-01 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.21D-02 Coeff-Com: -0.163D-01 0.248D-01-0.924D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D-01 0.235D-01-0.876D-01 0.108D+01 Gap= 0.487 Goal= None Shift= 0.000 Gap= 0.487 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=1.11D-02 DE=-4.64D-02 OVMax= 1.29D-02 Cycle 5 Pass 1 IDiag 1: E= -229.419034370443 Delta-E= -0.001400911363 Rises=F Damp=F DIIS: error= 8.17D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -229.419034370443 IErMin= 5 ErrMin= 8.17D-04 ErrMax= 8.17D-04 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 2.91D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.17D-03 Coeff-Com: 0.458D-02-0.782D-02-0.141D-01-0.328D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.454D-02-0.775D-02-0.140D-01-0.326D-01 0.105D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=2.06D-03 DE=-1.40D-03 OVMax= 2.72D-03 Cycle 6 Pass 1 IDiag 1: E= -229.419107360305 Delta-E= -0.000072989862 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -229.419107360305 IErMin= 6 ErrMin= 3.41D-04 ErrMax= 3.41D-04 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 Coeff-Com: 0.274D-02-0.506D-02 0.418D-02-0.406D-01 0.810D-01 0.958D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D-02-0.505D-02 0.416D-02-0.404D-01 0.807D-01 0.958D+00 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=6.24D-05 MaxDP=7.16D-04 DE=-7.30D-05 OVMax= 6.82D-04 Cycle 7 Pass 1 IDiag 1: E= -229.419112173826 Delta-E= -0.000004813521 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -229.419112173826 IErMin= 7 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 8.83D-07 BMatP= 1.35D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.157D-04-0.294D-04 0.183D-02 0.959D-04-0.909D-01 0.817D-01 Coeff-Com: 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.157D-04-0.293D-04 0.183D-02 0.958D-04-0.908D-01 0.816D-01 Coeff: 0.101D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.17D-04 DE=-4.81D-06 OVMax= 3.52D-04 Cycle 8 Pass 1 IDiag 1: E= -229.419112665372 Delta-E= -0.000000491546 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -229.419112665372 IErMin= 8 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 5.69D-08 BMatP= 8.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-04 0.129D-03-0.514D-03 0.199D-02 0.157D-01-0.756D-01 Coeff-Com: -0.132D+00 0.119D+01 Coeff: -0.660D-04 0.129D-03-0.514D-03 0.199D-02 0.157D-01-0.756D-01 Coeff: -0.132D+00 0.119D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=4.32D-05 DE=-4.92D-07 OVMax= 7.81D-05 Cycle 9 Pass 1 IDiag 1: E= -229.419112695148 Delta-E= -0.000000029776 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -229.419112695148 IErMin= 9 ErrMin= 5.99D-06 ErrMax= 5.99D-06 EMaxC= 1.00D-01 BMatC= 7.40D-09 BMatP= 5.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-04 0.691D-04-0.314D-03 0.624D-03 0.115D-01-0.319D-01 Coeff-Com: -0.105D+00 0.328D+00 0.797D+00 Coeff: -0.332D-04 0.691D-04-0.314D-03 0.624D-03 0.115D-01-0.319D-01 Coeff: -0.105D+00 0.328D+00 0.797D+00 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.29D-05 DE=-2.98D-08 OVMax= 1.75D-05 Cycle 10 Pass 1 IDiag 1: E= -229.419112698170 Delta-E= -0.000000003022 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -229.419112698170 IErMin=10 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 6.24D-10 BMatP= 7.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-05 0.505D-05 0.814D-04-0.359D-03-0.325D-02 0.130D-01 Coeff-Com: 0.350D-01-0.221D+00-0.684D-01 0.125D+01 Coeff: -0.275D-05 0.505D-05 0.814D-04-0.359D-03-0.325D-02 0.130D-01 Coeff: 0.350D-01-0.221D+00-0.684D-01 0.125D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=5.15D-06 DE=-3.02D-09 OVMax= 1.06D-05 Cycle 11 Pass 1 IDiag 1: E= -229.419112698594 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -229.419112698594 IErMin=11 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 6.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-06 0.445D-06-0.157D-04 0.813D-04 0.478D-03-0.247D-02 Coeff-Com: -0.536D-02 0.439D-01-0.711D-02-0.294D+00 0.126D+01 Coeff: -0.247D-06 0.445D-06-0.157D-04 0.813D-04 0.478D-03-0.247D-02 Coeff: -0.536D-02 0.439D-01-0.711D-02-0.294D+00 0.126D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=8.07D-07 DE=-4.24D-10 OVMax= 1.79D-06 Cycle 12 Pass 1 IDiag 1: E= -229.419112698607 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -229.419112698607 IErMin=12 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-06-0.344D-06 0.240D-05-0.145D-04-0.419D-04 0.369D-03 Coeff-Com: 0.415D-03-0.656D-02 0.579D-02 0.517D-01-0.455D+00 0.140D+01 Coeff: 0.181D-06-0.344D-06 0.240D-05-0.145D-04-0.419D-04 0.369D-03 Coeff: 0.415D-03-0.656D-02 0.579D-02 0.517D-01-0.455D+00 0.140D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=3.47D-07 DE=-1.27D-11 OVMax= 9.81D-07 Cycle 13 Pass 1 IDiag 1: E= -229.419112698609 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -229.419112698609 IErMin=13 ErrMin= 5.92D-08 ErrMax= 5.92D-08 EMaxC= 1.00D-01 BMatC= 4.55D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-06-0.263D-06 0.467D-05-0.244D-04-0.134D-03 0.727D-03 Coeff-Com: 0.149D-02-0.127D-01 0.302D-02 0.867D-01-0.404D+00 0.192D+00 Coeff-Com: 0.113D+01 Coeff: 0.143D-06-0.263D-06 0.467D-05-0.244D-04-0.134D-03 0.727D-03 Coeff: 0.149D-02-0.127D-01 0.302D-02 0.867D-01-0.404D+00 0.192D+00 Coeff: 0.113D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.13D-07 DE=-2.33D-12 OVMax= 5.73D-07 Cycle 14 Pass 1 IDiag 1: E= -229.419112698610 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -229.419112698610 IErMin=14 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 4.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-08-0.183D-07-0.109D-05 0.626D-05 0.301D-04-0.180D-03 Coeff-Com: -0.319D-03 0.317D-02-0.145D-02-0.231D-01 0.141D+00-0.242D+00 Coeff-Com: -0.235D+00 0.136D+01 Coeff: 0.898D-08-0.183D-07-0.109D-05 0.626D-05 0.301D-04-0.180D-03 Coeff: -0.319D-03 0.317D-02-0.145D-02-0.231D-01 0.141D+00-0.242D+00 Coeff: -0.235D+00 0.136D+01 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=7.02D-08 DE=-6.82D-13 OVMax= 1.87D-07 SCF Done: E(UHF) = -229.419112699 A.U. after 14 cycles Convg = 0.6167D-08 -V/T = 2.0020 S**2 = 0.0000 KE= 2.289615187695D+02 PE=-9.430469472777D+02 EE= 2.798160801887D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 15 15:51:36 2009, MaxMem= 157286400 cpu: 0.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:51:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:51:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:51:46 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.90379952D-03-1.19525268D-04 5.43648375D-04 ***** Axes restored to original set ***** Cartesian Forces: Max 0.009550067 RMS 0.003760162 Leave Link 716 at Wed Apr 15 15:51:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Wed Apr 15 15:51:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.9286896146 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:51:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 492 NPtTot= 61912 NUsed= 65389 NTot= 65421 NSgBfM= 37 37 37 37. Leave Link 302 at Wed Apr 15 15:51:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:51:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.8115 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -116.646996891385 Leave Link 401 at Wed Apr 15 15:52:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 65388 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2241883. IEnd= 87756 IEndB= 87756 NGot= 157286400 MDV= 156721765 LenX= 156721765 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -110.652593507487 DIIS: error= 1.37D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -110.652593507487 IErMin= 1 ErrMin= 1.37D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.44D+00 BMatP= 3.44D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.02D-01 MaxDP=6.63D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -116.497919957725 Delta-E= -5.845326450237 Rises=F Damp=F DIIS: error= 6.09D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.497919957725 IErMin= 2 ErrMin= 6.09D-02 ErrMax= 6.09D-02 EMaxC= 1.00D-01 BMatC= 3.95D-01 BMatP= 3.44D+00 IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01 Coeff-Com: 0.563D-01 0.944D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.220D-01 0.978D+00 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.76D-02 MaxDP=1.22D-01 DE=-5.85D+00 OVMax= 1.46D-01 Cycle 3 Pass 0 IDiag 1: E= -116.520865362928 Delta-E= -0.022945405203 Rises=F Damp=F DIIS: error= 4.98D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.520865362928 IErMin= 3 ErrMin= 4.98D-02 ErrMax= 4.98D-02 EMaxC= 1.00D-01 BMatC= 3.24D-01 BMatP= 3.95D-01 IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01 Coeff-Com: 0.138D-02 0.474D+00 0.525D+00 Coeff-En: 0.000D+00 0.435D+00 0.565D+00 Coeff: 0.693D-03 0.455D+00 0.545D+00 Gap= 0.235 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.72D-03 MaxDP=6.64D-02 DE=-2.29D-02 OVMax= 7.80D-02 Cycle 4 Pass 0 IDiag 1: E= -116.608311932459 Delta-E= -0.087446569531 Rises=F Damp=F DIIS: error= 6.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.608311932459 IErMin= 4 ErrMin= 6.06D-03 ErrMax= 6.06D-03 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 3.24D-01 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.06D-02 Coeff-Com: 0.129D-03 0.577D-01 0.107D+00 0.835D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.121D-03 0.542D-01 0.101D+00 0.845D+00 Gap= 0.242 Goal= None Shift= 0.000 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.87D-02 DE=-8.74D-02 OVMax= 2.55D-02 Cycle 5 Pass 0 IDiag 1: E= -116.608832429133 Delta-E= -0.000520496675 Rises=F Damp=F DIIS: error= 4.70D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.608832429133 IErMin= 5 ErrMin= 4.70D-03 ErrMax= 4.70D-03 EMaxC= 1.00D-01 BMatC= 8.03D-04 BMatP= 1.86D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02 Coeff-Com: 0.443D-03-0.859D-02 0.128D-01 0.464D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.422D-03-0.818D-02 0.122D-01 0.442D+00 0.554D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=6.60D-03 DE=-5.20D-04 OVMax= 1.25D-02 Cycle 6 Pass 0 IDiag 1: E= -116.609075076871 Delta-E= -0.000242647738 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.609075076871 IErMin= 6 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 4.43D-05 BMatP= 8.03D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.663D-04-0.109D-01-0.245D-01-0.224D+00 0.116D-02 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.654D-04-0.108D-01-0.241D-01-0.220D+00 0.115D-02 0.125D+01 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=3.11D-03 DE=-2.43D-04 OVMax= 7.72D-03 Cycle 7 Pass 0 IDiag 1: E= -116.609117131748 Delta-E= -0.000042054877 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.609117131748 IErMin= 7 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 4.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.162D-04-0.256D-03-0.249D-02-0.534D-01-0.455D-01 0.734D-01 Coeff-Com: 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.162D-04-0.255D-03-0.248D-02-0.533D-01-0.454D-01 0.733D-01 Coeff: 0.103D+01 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=8.09D-04 DE=-4.21D-05 OVMax= 1.55D-03 Cycle 8 Pass 0 IDiag 1: E= -116.609118406633 Delta-E= -0.000001274885 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -116.609118406633 IErMin= 8 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.71D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.640D-05 0.395D-03-0.177D-03-0.194D-01-0.256D-01-0.216D-01 Coeff-Com: 0.596D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.639D-05 0.394D-03-0.177D-03-0.193D-01-0.256D-01-0.216D-01 Coeff: 0.596D+00 0.471D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=1.38D-04 DE=-1.27D-06 OVMax= 4.13D-04 Cycle 9 Pass 0 IDiag 1: E= -116.609118700485 Delta-E= -0.000000293852 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -116.609118700485 IErMin= 9 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-06 0.161D-03 0.392D-03 0.361D-02 0.790D-03-0.186D-01 Coeff-Com: 0.119D-02 0.147D+00 0.865D+00 Coeff: 0.160D-06 0.161D-03 0.392D-03 0.361D-02 0.790D-03-0.186D-01 Coeff: 0.119D-02 0.147D+00 0.865D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=3.12D-05 DE=-2.94D-07 OVMax= 7.39D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -116.609098702976 Delta-E= 0.000019997509 Rises=F Damp=F DIIS: error= 9.65D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.609098702976 IErMin= 1 ErrMin= 9.65D-06 ErrMax= 9.65D-06 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=3.12D-05 DE= 2.00D-05 OVMax= 2.70D-05 Cycle 11 Pass 1 IDiag 1: E= -116.609098704797 Delta-E= -0.000000001821 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -116.609098704797 IErMin= 2 ErrMin= 3.55D-06 ErrMax= 3.55D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D+00 0.759D+00 Coeff: 0.241D+00 0.759D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=8.82D-07 MaxDP=8.80D-06 DE=-1.82D-09 OVMax= 1.84D-05 Cycle 12 Pass 1 IDiag 1: E= -116.609098704965 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -116.609098704965 IErMin= 3 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 7.64D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-01 0.446D+00 0.608D+00 Coeff: -0.539D-01 0.446D+00 0.608D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=4.86D-06 DE=-1.68D-10 OVMax= 7.39D-06 Cycle 13 Pass 1 IDiag 1: E= -116.609098705178 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -116.609098705178 IErMin= 4 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 7.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-01 0.106D+00 0.202D+00 0.725D+00 Coeff: -0.331D-01 0.106D+00 0.202D+00 0.725D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=9.19D-07 DE=-2.13D-10 OVMax= 2.75D-06 Cycle 14 Pass 1 IDiag 1: E= -116.609098705185 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -116.609098705185 IErMin= 5 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 8.76D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-02-0.410D-01-0.289D-01 0.379D+00 0.697D+00 Coeff: -0.580D-02-0.410D-01-0.289D-01 0.379D+00 0.697D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=6.28D-07 DE=-6.76D-12 OVMax= 1.33D-06 Cycle 15 Pass 1 IDiag 1: E= -116.609098705187 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -116.609098705187 IErMin= 6 ErrMin= 9.13D-08 ErrMax= 9.13D-08 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 8.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-02-0.390D-01-0.514D-01 0.515D-01 0.320D+00 0.715D+00 Coeff: 0.347D-02-0.390D-01-0.514D-01 0.515D-01 0.320D+00 0.715D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.94D-07 DE=-2.59D-12 OVMax= 4.94D-07 Cycle 16 Pass 1 IDiag 1: E= -116.609098705187 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -116.609098705187 IErMin= 7 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D-01 BMatC= 6.55D-14 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.123D-01-0.184D-01-0.506D-02 0.790D-01 0.291D+00 Coeff-Com: 0.664D+00 Coeff: 0.157D-02-0.123D-01-0.184D-01-0.506D-02 0.790D-01 0.291D+00 Coeff: 0.664D+00 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=5.95D-08 DE=-1.42D-13 OVMax= 1.04D-07 SCF Done: E(UB+HF-LYP) = -116.609098705 A.U. after 16 cycles Convg = 0.5464D-08 -V/T = 2.0070 S**2 = 0.7797 KE= 1.158006436496D+02 PE=-4.014397854429D+02 EE= 1.031013534735D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7797, after 0.7502 Leave Link 502 at Wed Apr 15 15:52:08 2009, MaxMem= 157286400 cpu: 6.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:52:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:52:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:52:17 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 8.25123381D-03 2.17261142D-04 2.64008838D-04 ***** Axes restored to original set ***** Cartesian Forces: Max 0.068089273 RMS 0.024002026 Leave Link 716 at Wed Apr 15 15:52:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Wed Apr 15 15:52:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.9286896146 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= 12 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 15 15:52:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Leave Link 302 at Wed Apr 15 15:52:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 15 15:52:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 1.1776 Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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= -116.038303272266 Leave Link 401 at Wed Apr 15 15:52:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 1344711. IEnd= 22368 IEndB= 22368 NGot= 157286400 MDV= 156787153 LenX= 156787153 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -109.549563964833 DIIS: error= 1.34D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -109.549563964833 IErMin= 1 ErrMin= 1.34D-01 ErrMax= 1.34D-01 EMaxC= 1.00D-01 BMatC= 4.46D+00 BMatP= 4.46D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.01D-01 MaxDP=6.43D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -115.631485705976 Delta-E= -6.081921741142 Rises=F Damp=F DIIS: error= 8.62D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.631485705976 IErMin= 2 ErrMin= 8.62D-02 ErrMax= 8.62D-02 EMaxC= 1.00D-01 BMatC= 6.96D-01 BMatP= 4.46D+00 IDIUse=3 WtCom= 1.38D-01 WtEn= 8.62D-01 Coeff-Com: 0.861D-01 0.914D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.119D-01 0.988D+00 Gap= 0.497 Goal= None Shift= 0.000 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.24D-02 MaxDP=1.17D-01 DE=-6.08D+00 OVMax= 1.35D-01 Cycle 3 Pass 1 IDiag 1: E= -115.786335675391 Delta-E= -0.154849969416 Rises=F Damp=F DIIS: error= 2.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.786335675391 IErMin= 3 ErrMin= 2.27D-02 ErrMax= 2.27D-02 EMaxC= 1.00D-01 BMatC= 7.25D-02 BMatP= 6.96D-01 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01 Coeff-Com: 0.168D-01 0.189D+00 0.794D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.130D-01 0.146D+00 0.841D+00 Gap= 0.503 Goal= None Shift= 0.000 Gap= 0.482 Goal= None Shift= 0.000 RMSDP=4.03D-03 MaxDP=3.21D-02 DE=-1.55D-01 OVMax= 5.48D-02 Cycle 4 Pass 1 IDiag 1: E= -115.806681128655 Delta-E= -0.020345453263 Rises=F Damp=F DIIS: error= 1.35D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.806681128655 IErMin= 4 ErrMin= 1.35D-02 ErrMax= 1.35D-02 EMaxC= 1.00D-01 BMatC= 3.81D-03 BMatP= 7.25D-02 IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 Coeff-Com: 0.946D-03-0.290D-01-0.492D-02 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.818D-03-0.250D-01-0.425D-02 0.103D+01 Gap= 0.522 Goal= None Shift= 0.000 Gap= 0.495 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=2.11D-02 DE=-2.03D-02 OVMax= 3.92D-02 Cycle 5 Pass 1 IDiag 1: E= -115.810448886605 Delta-E= -0.003767757951 Rises=F Damp=F DIIS: error= 9.29D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.810448886605 IErMin= 5 ErrMin= 9.29D-03 ErrMax= 9.29D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 3.81D-03 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.29D-02 Coeff-Com: 0.201D-02 0.174D-01-0.598D-01-0.117D+01 0.221D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.183D-02 0.158D-01-0.542D-01-0.106D+01 0.209D+01 Gap= 0.547 Goal= None Shift= 0.000 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=2.80D-02 DE=-3.77D-03 OVMax= 5.58D-02 Cycle 6 Pass 1 IDiag 1: E= -115.813509381192 Delta-E= -0.003060494587 Rises=F Damp=F DIIS: error= 3.78D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.813509381192 IErMin= 6 ErrMin= 3.78D-03 ErrMax= 3.78D-03 EMaxC= 1.00D-01 BMatC= 3.45D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02 Coeff-Com: 0.888D-03 0.130D-01-0.706D-02-0.549D+00 0.347D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.855D-03 0.125D-01-0.680D-02-0.528D+00 0.334D+00 0.119D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=1.49D-02 DE=-3.06D-03 OVMax= 2.89D-02 Cycle 7 Pass 1 IDiag 1: E= -115.814018140223 Delta-E= -0.000508759030 Rises=F Damp=F DIIS: error= 4.84D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.814018140223 IErMin= 7 ErrMin= 4.84D-04 ErrMax= 4.84D-04 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 3.45D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03 Coeff-Com: 0.860D-04-0.611D-02 0.960D-02 0.309D+00-0.330D+00-0.372D+00 Coeff-Com: 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.856D-04-0.609D-02 0.955D-02 0.308D+00-0.328D+00-0.370D+00 Coeff: 0.139D+01 Gap= 0.564 Goal= None Shift= 0.000 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=2.16D-03 DE=-5.09D-04 OVMax= 1.63D-03 Cycle 8 Pass 1 IDiag 1: E= -115.814035986997 Delta-E= -0.000017846774 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.814035986997 IErMin= 8 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 2.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.454D-04 0.337D-02-0.694D-02-0.178D+00 0.189D+00 0.166D+00 Coeff-Com: -0.993D+00 0.182D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.453D-04 0.336D-02-0.693D-02-0.177D+00 0.189D+00 0.166D+00 Coeff: -0.991D+00 0.182D+01 Gap= 0.566 Goal= None Shift= 0.000 Gap= 0.541 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.61D-03 DE=-1.78D-05 OVMax= 1.44D-03 Cycle 9 Pass 1 IDiag 1: E= -115.814039738997 Delta-E= -0.000003752000 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.814039738997 IErMin= 9 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 3.86D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.118D-04-0.206D-03 0.700D-03 0.119D-01 0.651D-03-0.816D-02 Coeff-Com: 0.874D-01-0.408D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.118D-04-0.206D-03 0.699D-03 0.119D-01 0.650D-03-0.815D-02 Coeff: 0.873D-01-0.408D+00 0.132D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=3.94D-04 DE=-3.75D-06 OVMax= 9.13D-04 Cycle 10 Pass 1 IDiag 1: E= -115.814040152877 Delta-E= -0.000000413879 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.814040152877 IErMin=10 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-06-0.170D-03 0.213D-03 0.868D-02-0.151D-01-0.635D-02 Coeff-Com: 0.467D-01-0.365D-01-0.294D+00 0.130D+01 Coeff: -0.526D-06-0.170D-03 0.213D-03 0.868D-02-0.151D-01-0.635D-02 Coeff: 0.467D-01-0.365D-01-0.294D+00 0.130D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=1.10D-04 DE=-4.14D-07 OVMax= 1.36D-04 Cycle 11 Pass 1 IDiag 1: E= -115.814040176993 Delta-E= -0.000000024116 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.814040176993 IErMin=11 ErrMin= 5.02D-06 ErrMax= 5.02D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-05 0.207D-04-0.203D-04-0.107D-02 0.146D-02 0.593D-03 Coeff-Com: -0.933D-02 0.251D-01-0.149D-01-0.359D+00 0.136D+01 Coeff: -0.149D-05 0.207D-04-0.203D-04-0.107D-02 0.146D-02 0.593D-03 Coeff: -0.933D-02 0.251D-01-0.149D-01-0.359D+00 0.136D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.92D-05 DE=-2.41D-08 OVMax= 2.52D-05 Cycle 12 Pass 1 IDiag 1: E= -115.814040178478 Delta-E= -0.000000001485 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -115.814040178478 IErMin=12 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-06 0.149D-04-0.494D-05-0.759D-03 0.175D-02 0.346D-03 Coeff-Com: -0.487D-02 0.355D-02 0.425D-01-0.229D+00 0.203D+00 0.984D+00 Coeff: -0.325D-06 0.149D-04-0.494D-05-0.759D-03 0.175D-02 0.346D-03 Coeff: -0.487D-02 0.355D-02 0.425D-01-0.229D+00 0.203D+00 0.984D+00 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=5.39D-06 DE=-1.49D-09 OVMax= 4.63D-06 Cycle 13 Pass 1 IDiag 1: E= -115.814040178583 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -115.814040178583 IErMin=13 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 8.84D-12 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-07-0.451D-05 0.295D-05 0.225D-03-0.433D-03-0.153D-03 Coeff-Com: 0.169D-02-0.264D-02-0.613D-02 0.659D-01-0.125D+00-0.192D+00 Coeff-Com: 0.126D+01 Coeff: 0.771D-07-0.451D-05 0.295D-05 0.225D-03-0.433D-03-0.153D-03 Coeff: 0.169D-02-0.264D-02-0.613D-02 0.659D-01-0.125D+00-0.192D+00 Coeff: 0.126D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=9.57D-08 MaxDP=1.09D-06 DE=-1.05D-10 OVMax= 1.89D-06 Cycle 14 Pass 1 IDiag 1: E= -115.814040178589 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -115.814040178589 IErMin=14 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 7.38D-13 BMatP= 8.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-07 0.766D-06-0.527D-07-0.322D-04 0.887D-04 0.734D-05 Coeff-Com: -0.343D-03 0.610D-03 0.128D-02-0.186D-01 0.466D-01 0.390D-01 Coeff-Com: -0.594D+00 0.153D+01 Coeff: -0.506D-07 0.766D-06-0.527D-07-0.322D-04 0.887D-04 0.734D-05 Coeff: -0.343D-03 0.610D-03 0.128D-02-0.186D-01 0.466D-01 0.390D-01 Coeff: -0.594D+00 0.153D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=3.28D-07 DE=-6.14D-12 OVMax= 2.99D-07 Cycle 15 Pass 1 IDiag 1: E= -115.814040178590 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -115.814040178590 IErMin=15 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 8.87D-14 BMatP= 7.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D-08-0.487D-06 0.536D-06 0.202D-04-0.393D-04-0.160D-04 Coeff-Com: 0.179D-03-0.343D-03-0.921D-04 0.638D-02-0.200D-01-0.887D-02 Coeff-Com: 0.275D+00-0.101D+01 0.175D+01 Coeff: 0.965D-08-0.487D-06 0.536D-06 0.202D-04-0.393D-04-0.160D-04 Coeff: 0.179D-03-0.343D-03-0.921D-04 0.638D-02-0.200D-01-0.887D-02 Coeff: 0.275D+00-0.101D+01 0.175D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.81D-07 DE=-6.54D-13 OVMax= 3.49D-07 Cycle 16 Pass 1 IDiag 1: E= -115.814040178590 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.11D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -115.814040178590 IErMin=16 ErrMin= 6.11D-09 ErrMax= 6.11D-09 EMaxC= 1.00D-01 BMatC= 5.45D-15 BMatP= 8.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.81D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.178D-06-0.204D-06-0.703D-05 0.143D-04 0.806D-05-0.686D-04 Coeff-Com: 0.121D-03 0.286D-04-0.240D-02 0.807D-02 0.263D-02-0.113D+00 Coeff-Com: 0.447D+00-0.973D+00 0.163D+01 Coeff: 0.178D-06-0.204D-06-0.703D-05 0.143D-04 0.806D-05-0.686D-04 Coeff: 0.121D-03 0.286D-04-0.240D-02 0.807D-02 0.263D-02-0.113D+00 Coeff: 0.447D+00-0.973D+00 0.163D+01 Gap= 0.565 Goal= None Shift= 0.000 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=4.67D-08 DE=-1.42D-13 OVMax= 5.03D-08 SCF Done: E(UHF) = -115.814040179 A.U. after 16 cycles Convg = 0.4100D-08 -V/T = 2.0000 S**2 = 0.9662 KE= 1.158116383521D+02 PE=-4.010217325527D+02 EE= 1.034673644074D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9662, after 0.7579 Leave Link 502 at Wed Apr 15 15:52:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 15 15:52:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 15 15:52:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 15 15:52:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-4.75968650D-03-1.00522665D-04 2.64185114D-04 ***** Axes restored to original set ***** Cartesian Forces: Max 0.069174575 RMS 0.022678743 Leave Link 716 at Wed Apr 15 15:52:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/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: -115.814040178590 ONIOM: gridpoint 2 method: high system: model energy: -116.609098705187 ONIOM: gridpoint 3 method: low system: real energy: -229.419112698610 ONIOM: extrapolated energy = -230.214171225207 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Dipole =-4.58422498D-03 7.89024922D-03-5.62676549D-05 ONIOM: Dipole moment (Debye): X= -0.0117 Y= 0.0201 Z= -0.0001 Tot= 0.0232 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Wed Apr 15 15:52:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Rotating derivatives to standard orientation. Dipole = 9.10712079D-03 1.98258539D-04 5.43472099D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084549 -0.000005614 -0.000101153 2 6 0.000058686 -0.000014282 0.000054852 3 6 0.000007539 -0.000049749 -0.000003237 4 6 -0.000074091 0.000045141 -0.000038416 5 6 0.000115463 0.000112611 0.000027277 6 6 0.000002353 -0.000130863 -0.000016165 7 1 0.000013526 -0.000007225 0.000033624 8 1 -0.000033692 0.000025146 0.000005264 9 1 -0.000034765 0.000024720 0.000006249 10 1 0.000007881 0.000008430 0.000006224 11 1 0.000018538 -0.000007223 0.000009002 12 1 0.000003110 -0.000001093 0.000016479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130863 RMS 0.000048795 Leave Link 716 at Wed Apr 15 15:52:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127604 RMS 0.000027509 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 Trust test= 1.07D+00 RLast= 5.68D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01462 0.01958 0.02117 0.02140 0.02159 Eigenvalues --- 0.02164 0.02419 0.03613 0.03700 0.12047 Eigenvalues --- 0.15678 0.16003 0.16011 0.16046 0.16410 Eigenvalues --- 0.21617 0.22022 0.23073 0.26472 0.33539 Eigenvalues --- 0.33719 0.33726 0.33732 0.33870 0.34686 Eigenvalues --- 0.40167 0.42263 0.44999 0.48147 0.52753 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72296542D-07. Quartic linear search produced a step of -0.11433. Iteration 1 RMS(Cart)= 0.00027283 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61567 0.00001 -0.00005 0.00023 0.00019 2.61586 R2 2.62607 -0.00004 0.00010 -0.00032 -0.00022 2.62585 R3 2.02577 0.00000 0.00000 0.00003 0.00003 2.02579 R4 2.61597 0.00001 0.00005 -0.00019 -0.00013 2.61583 R5 2.02616 -0.00004 0.00000 -0.00008 -0.00008 2.02607 R6 2.62570 0.00002 -0.00006 0.00029 0.00023 2.62593 R7 2.02584 -0.00004 0.00000 -0.00008 -0.00008 2.02576 R8 2.61251 -0.00009 0.00007 -0.00041 -0.00034 2.61217 R9 2.04677 0.00001 0.00000 0.00004 0.00004 2.04681 R10 2.61187 0.00013 -0.00005 0.00047 0.00042 2.61229 R11 2.04930 -0.00001 0.00000 -0.00004 -0.00004 2.04926 R12 2.04680 0.00000 0.00001 -0.00002 -0.00001 2.04679 A1 2.09336 -0.00004 0.00000 -0.00014 -0.00014 2.09321 A2 2.09600 0.00000 0.00002 -0.00010 -0.00008 2.09592 A3 2.09383 0.00003 -0.00002 0.00024 0.00022 2.09405 A4 2.09544 0.00001 0.00000 0.00002 0.00002 2.09545 A5 2.09400 -0.00002 0.00003 -0.00021 -0.00018 2.09381 A6 2.09375 0.00001 -0.00003 0.00019 0.00017 2.09392 A7 2.09315 0.00003 0.00001 0.00011 0.00012 2.09327 A8 2.09580 0.00001 -0.00003 0.00017 0.00015 2.09594 A9 2.09424 -0.00004 0.00002 -0.00029 -0.00027 2.09398 A10 2.09342 -0.00002 0.00001 -0.00011 -0.00011 2.09332 A11 2.09703 0.00001 0.00002 -0.00006 -0.00004 2.09699 A12 2.09273 0.00001 -0.00003 0.00018 0.00015 2.09288 A13 2.09775 0.00000 0.00000 0.00000 -0.00001 2.09775 A14 2.09269 -0.00001 -0.00003 0.00006 0.00003 2.09272 A15 2.09275 0.00001 0.00003 -0.00006 -0.00003 2.09272 A16 2.09326 0.00002 -0.00001 0.00012 0.00012 2.09337 A17 2.09697 -0.00001 -0.00003 0.00008 0.00005 2.09701 A18 2.09296 -0.00001 0.00004 -0.00020 -0.00016 2.09280 D1 0.00070 -0.00003 -0.00018 -0.00054 -0.00072 -0.00001 D2 -3.14106 -0.00002 -0.00006 -0.00063 -0.00069 3.14144 D3 3.14124 0.00001 0.00011 0.00039 0.00050 -3.14145 D4 -0.00052 0.00002 0.00022 0.00031 0.00053 0.00001 D5 -0.00040 0.00002 0.00007 0.00033 0.00040 0.00001 D6 3.14079 0.00003 0.00021 0.00077 0.00098 -3.14141 D7 -3.14093 -0.00002 -0.00022 -0.00060 -0.00081 3.14144 D8 0.00025 -0.00001 -0.00008 -0.00016 -0.00024 0.00002 D9 -0.00037 0.00001 0.00009 0.00032 0.00041 0.00004 D10 3.14140 0.00001 0.00005 0.00009 0.00014 3.14153 D11 3.14139 0.00001 -0.00002 0.00041 0.00039 -3.14141 D12 -0.00003 0.00000 -0.00006 0.00017 0.00011 0.00008 D13 -0.00027 0.00001 0.00010 0.00011 0.00020 -0.00006 D14 -3.14137 -0.00001 -0.00012 -0.00013 -0.00025 3.14156 D15 3.14115 0.00002 0.00014 0.00034 0.00048 -3.14155 D16 0.00005 0.00000 -0.00008 0.00010 0.00002 0.00007 D17 0.00057 -0.00002 -0.00020 -0.00031 -0.00052 0.00006 D18 -3.14100 -0.00002 -0.00022 -0.00039 -0.00061 3.14158 D19 -3.14151 0.00000 0.00001 -0.00007 -0.00006 -3.14157 D20 0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D21 -0.00024 0.00001 0.00012 0.00009 0.00021 -0.00003 D22 -3.14143 0.00000 -0.00002 -0.00034 -0.00036 3.14139 D23 3.14133 0.00001 0.00013 0.00017 0.00030 -3.14156 D24 0.00014 -0.00001 -0.00001 -0.00026 -0.00027 -0.00013 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000969 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.492905D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3842 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,7) 1.072 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3843 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0722 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3895 -DE/DX = 0.0 ! ! R7 R(3,9) 1.072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3825 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3821 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9404 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0918 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9678 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0597 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9773 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.963 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9284 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0803 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9913 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9443 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.1511 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9046 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1924 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9021 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9055 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9347 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.1474 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9179 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0402 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0306 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0204 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.03 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0226 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0459 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0379 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0146 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0213 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9887 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0117 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0017 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0152 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0129 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0252 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0029 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0328 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0342 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -179.9952 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0062 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0139 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0093 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0153 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 10 3.550 Angstoms. Leave Link 103 at Wed Apr 15 15:53:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853250 0.812286 0.097379 2 6 0 -0.472230 0.809912 0.004303 3 6 0 0.223526 2.006524 -0.014671 4 6 0 -0.465970 3.210565 0.059385 5 6 0 -1.845375 3.211324 0.151550 6 6 0 -2.541371 2.017368 0.170969 7 1 0 -2.392572 -0.114042 0.111785 8 1 0 0.059255 -0.119519 -0.053003 9 1 0 1.293140 2.005065 -0.086568 10 1 0 0.074753 4.148922 0.044622 11 1 0 -2.382857 4.151459 0.208752 12 1 0 -3.622067 2.023153 0.243140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384155 0.000000 3 C 2.398283 1.384311 0.000000 4 C 2.770872 2.401293 1.389462 0.000000 5 C 2.399662 2.770196 2.399901 1.382481 0.000000 6 C 1.389657 2.401472 2.771143 2.396551 1.382142 7 H 1.071989 2.133766 3.369980 3.842858 3.370321 8 H 2.132734 1.072196 2.132724 3.373122 3.842392 9 H 3.369915 2.133819 1.072029 2.137522 3.370762 10 H 3.853974 3.383756 2.148376 1.083104 2.139490 11 H 3.382744 3.854637 3.382883 2.140572 1.084441 12 H 2.148525 3.383854 3.854262 3.377079 2.139340 6 7 8 9 10 6 C 0.000000 7 H 2.137417 0.000000 8 H 3.373382 2.457365 0.000000 9 H 3.843169 4.256106 2.457124 0.000000 10 H 3.376920 4.925959 4.269586 2.469373 0.000000 11 H 2.140303 4.266614 4.926833 4.266987 2.463086 12 H 1.083120 2.469112 4.269764 4.926287 4.269050 11 12 11 H 0.000000 12 H 2.463029 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663785 -1.216684 -0.000286 2 6 0 -1.386157 -0.035980 0.000159 3 6 0 -0.726015 1.180791 -0.000015 4 6 0 0.663004 1.215879 -0.000190 5 6 0 1.383110 0.035752 0.000129 6 6 0 0.725384 -1.179860 -0.000063 7 1 0 -1.174461 -2.159218 0.000179 8 1 0 -2.457994 -0.063703 0.000484 9 1 0 -1.285165 2.095448 0.000148 10 1 0 1.183203 2.165882 -0.000115 11 1 0 2.467185 0.063935 0.000554 12 1 0 1.293982 -2.101730 0.000341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7901287 5.7697299 2.8899557 Leave Link 202 at Wed Apr 15 15:53:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-9-4-6\FOpt\ONIOM(B3LYP/3-21G:HF/3-21G)\Mixed\C6H6\ALASORO \15-Apr-2009\0\\#p opt oniom(b3lyp/3-21g:hf/3-21g)\\oniom essai 1\\0,1 \C,-1.8532500499,0.8122862736,0.0973791536\C,-0.4722304952,0.809912171 9,0.0043033309\C,0.223526353,2.0065239072,-0.0146709466\C,-0.465970107 ,3.2105650171,0.0593852496\C,-1.8453750283,3.2113238106,0.151550399\C, -2.5413705023,2.0173678452,0.1709686699\H,-2.3925722225,-0.1140420869, 0.1117847194\H,0.0592552422,-0.1195190846,-0.0530027696\H,1.2931402893 ,2.0050651984,-0.0865675769\H,0.0747529338,4.1489220813,0.0446217442\H ,-2.3828569989,4.1514587277,0.2087521771\H,-3.6220674141,2.0231531385, 0.2431398495\\Version=EM64L-G03RevE.01\State=2-A\HF=-115.8140402\S2=0. 966205\S2-1=0.\S2A=0.757911\RMSD=4.100e-09\RMSF=4.879e-05\Thermal=0.\D ipole=-0.0045842,0.0078902,-0.0000563\PG=C01 [X(C6H6)]\\@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 6 minutes 35.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 15 15:53:08 2009.