m61b5.out 125 KB
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 Entering Link 1 = C:\G03W\l1.exe PID=      1436.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 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 subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
  
 ---------------------------------------------------------------
 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 B.05,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, 
 K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, 
 V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, 
 G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, 
 R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, 
 H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, 
 C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, 
 A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, 
 K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, 
 V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, 
 O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
 J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, 
 J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, 
 I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 
 C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, 
 B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, 
 Gaussian, Inc., Pittsburgh PA, 2003.
 
 **********************************************
 Gaussian 03:  x86-Win32-G03RevB.05  8-Nov-2003
                  22-May-2008 
 **********************************************
 %mem=36000000
 ---------------------------------
 #PBEPBE/cc-pVDZ opt=z-matrix freq
 ---------------------------------
 1/10=7,14=-1,18=40,26=3,38=1/1,3;
 2/17=6,18=5,29=3,40=1/2;
 3/5=16,11=2,16=1,25=1,30=1,74=1009/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/29=1/1,2,3,16;
 1/10=7,14=-1,18=40/3(1);
 99//99;
 2/29=3/2;
 3/5=16,11=2,16=1,25=1,30=1,74=1009/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=40/3(-5);
 2/29=3/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Thu May 22 13:34:30 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l101.exe)
 -------------------------------------
 Al2+ casno=32752946 method=61 basis=5
 -------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 Al
 Al                   1    r
       Variables:
  r                     2.75                     
 
                    Isotopes and Nuclear Properties:

  Atom         1           2
 IAtWgt=          27          27
 AtmWgt=  26.9815413  26.9815413
 IAtSpn=           5           5
 AtZEff=   0.0000000   0.0000000
 AtQMom=  14.0000000  14.0000000
 AtGFac=   3.6415040   3.6415040
 Leave Link  101 at Thu May 22 13:34:31 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                       ----------------------------
                       !    Initial Parameters    !
                       ! (Angstroms and Degrees)  !
 ----------------------                            ----------------------
 !      Name          Value   Derivative information (Atomic Units)     !
 ------------------------------------------------------------------------
 !        r          2.75     estimate D2E/DX2                          !
 ------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=  20 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 22 13:34:31 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l202.exe)
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  Al
   2   2  Al    1   2.750000(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    0.000000
    2         13             0        0.000000    0.000000    2.750000
 ---------------------------------------------------------------------
 Stoichiometry    Al2(1+,2)
 Framework group  D*H[C*(Al.Al)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    1.375000
    2         13             0        0.000000    0.000000   -1.375000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      4.9535329      4.9535329
 Leave Link  202 at Thu May 22 13:34:32 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l301.exe)
 Standard basis: CC-pVDZ (5D, 7F)
 There are     9 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     9 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    36 basis functions,   146 primitive gaussians,    38 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        32.5203448010 Hartrees.
 IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Thu May 22 13:34:33 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    36 RedAO= T  NBF=     9     1     4     4     1     9     4     4
 NBsUse=    36 1.00D-06 NBFU=     9     1     4     4     1     9     4     4
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     116 NPtTot=       14728 NUsed=       15255 NTot=       15271
 NSgBfM=    38    38    38    38.
 Leave Link  302 at Thu May 22 13:34:34 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 22 13:34:34 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l401.exe)
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 5.99D-02 ExpMax= 6.42D+04 ExpMxC= 2.19D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=1009 AccDes= 0.00D+00 IRadAn=         4 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -484.348753419131    
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
                 (PIG) (PIG) (SGG) (SGU) (SGG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG)
                 (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
                 (PIG) (PIG) (SGG) (SGU)
       Virtual   (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU)
                 (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG)
                 (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 The electronic state of the initial guess is 2-SGG.
 <S**2> of initial guess= 0.7500
 Leave Link  401 at Thu May 22 13:34:35 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\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.
        15254 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      771360.
 IEnd=     37536 IEndB=     37536 NGot=  36000000 MDV=  35705662
 LenX=  35705662
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -484.263784004524    
 DIIS: error= 9.70D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.263784004524     IErMin= 1 ErrMin= 9.70D-03
 ErrMax= 9.70D-03 EMaxC= 1.00D-01 BMatC= 8.84D-03 BMatP= 8.84D-03
 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.70D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.008 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 GapD=    0.008 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=7.29D-03 MaxDP=1.08D-01              OVMax= 1.03D-01

 Cycle   2  Pass 0  IDiag  1:
 E= -484.266202050315     Delta-E=       -0.002418045791 Rises=F Damp=T
 DIIS: error= 6.69D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -484.266202050315     IErMin= 2 ErrMin= 6.69D-03
 ErrMax= 6.69D-03 EMaxC= 1.00D-01 BMatC= 3.92D-03 BMatP= 8.84D-03
 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02
 Coeff-Com: -0.173D+01 0.273D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.162D+01 0.262D+01
 Gap=     0.013 Goal=   None    Shift=    0.000
 Gap=     0.116 Goal=   None    Shift=    0.000
 RMSDP=4.27D-03 MaxDP=5.80D-02 DE=-2.42D-03 OVMax= 3.46D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -484.272111984012     Delta-E=       -0.005909933696 Rises=F Damp=F
 DIIS: error= 1.05D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -484.272111984012     IErMin= 3 ErrMin= 1.05D-03
 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 7.27D-05 BMatP= 3.92D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02
 Coeff-Com: -0.329D+00 0.473D+00 0.856D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.326D+00 0.468D+00 0.858D+00
 Gap=     0.013 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.04D-04 MaxDP=4.22D-03 DE=-5.91D-03 OVMax= 8.04D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -484.272177250908     Delta-E=       -0.000065266897 Rises=F Damp=F
 DIIS: error= 2.59D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -484.272177250908     IErMin= 4 ErrMin= 2.59D-04
 ErrMax= 2.59D-04 EMaxC= 1.00D-01 BMatC= 5.18D-06 BMatP= 7.27D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03
 Coeff-Com:  0.109D+00-0.171D+00 0.802D-01 0.982D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.109D+00-0.170D+00 0.800D-01 0.982D+00
 Gap=     0.014 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=9.33D-05 MaxDP=1.09D-03 DE=-6.53D-05 OVMax= 2.29D-03

 Cycle   5  Pass 0  IDiag  1:
 E= -484.272182354985     Delta-E=       -0.000005104077 Rises=F Damp=F
 DIIS: error= 3.40D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -484.272182354985     IErMin= 5 ErrMin= 3.40D-05
 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 6.98D-08 BMatP= 5.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-02-0.366D-02-0.227D-01-0.745D-02 0.103D+01
 Coeff:      0.109D-02-0.366D-02-0.227D-01-0.745D-02 0.103D+01
 Gap=     0.014 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=1.74D-04 DE=-5.10D-06 OVMax= 3.66D-04

 Cycle   6  Pass 0  IDiag  1:
 E= -484.272182441248     Delta-E=       -0.000000086263 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -484.272182441248     IErMin= 6 ErrMin= 1.88D-06
 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 6.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-03 0.526D-03 0.233D-05-0.236D-02-0.338D-01 0.104D+01
 Coeff:     -0.276D-03 0.526D-03 0.233D-05-0.236D-02-0.338D-01 0.104D+01
 Gap=     0.014 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=7.82D-07 MaxDP=8.42D-06 DE=-8.63D-08 OVMax= 1.91D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -484.272166202967     Delta-E=        0.000016238280 Rises=F Damp=F
 DIIS: error= 4.99D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.272166202967     IErMin= 1 ErrMin= 4.99D-05
 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.014 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=7.82D-07 MaxDP=8.42D-06 DE= 1.62D-05 OVMax= 3.10D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -484.272166227305     Delta-E=       -0.000000024337 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -484.272166227305     IErMin= 2 ErrMin= 2.00D-06
 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.510D-02 0.995D+00
 Coeff:      0.510D-02 0.995D+00
 Gap=     0.014 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.99D-05 DE=-2.43D-08 OVMax= 2.03D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -484.272166227466     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -484.272166227466     IErMin= 3 ErrMin= 1.47D-06
 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 3.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-03 0.385D+00 0.615D+00
 Coeff:      0.266D-03 0.385D+00 0.615D+00
 Gap=     0.014 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.22D-07 MaxDP=4.23D-06 DE=-1.61D-10 OVMax= 9.10D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -484.272166227581     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -484.272166227581     IErMin= 4 ErrMin= 1.21D-07
 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-04 0.606D-01 0.132D+00 0.807D+00
 Coeff:     -0.256D-04 0.606D-01 0.132D+00 0.807D+00
 Gap=     0.014 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.17D-08 MaxDP=5.28D-07 DE=-1.15D-10 OVMax= 8.03D-07

 Cycle  11  Pass 1  IDiag  1:
 E= -484.272166227582     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -484.272166227582     IErMin= 5 ErrMin= 1.64D-08
 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 1.60D-14 BMatP= 1.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-05-0.805D-02-0.138D-01 0.273D-01 0.995D+00
 Coeff:     -0.587D-05-0.805D-02-0.138D-01 0.273D-01 0.995D+00
 Gap=     0.014 Goal=   None    Shift=    0.000
 Gap=     0.114 Goal=   None    Shift=    0.000
 RMSDP=4.82D-09 MaxDP=4.17D-08 DE=-1.48D-12 OVMax= 1.07D-07

 SCF Done:  E(UPBE-PBE) =  -484.272166228     A.U. after   11 cycles
             Convg  =    0.4816D-08             -V/T =  2.0024
             S**2   =   0.7580
 KE= 4.831109919340D+02 PE=-1.215848267664D+03 EE= 2.159447647013D+02
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7580,   after     0.7500
 Leave Link  502 at Thu May 22 13:34:37 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
                 (SGG) (SGU) (SGG) (SGU) (SGG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG)
                 (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
                 (SGG) (SGU) (SGG) (SGU)
       Virtual   (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU)
                 (PIU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (PIG)
                 (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 The electronic state is 2-SGG.
 Alpha  occ. eigenvalues --  -55.63911 -55.63911  -4.16994  -4.16985  -2.77518
 Alpha  occ. eigenvalues --   -2.77518  -2.77516  -2.77516  -2.77070  -2.77039
 Alpha  occ. eigenvalues --   -0.55053  -0.44954  -0.33674
 Alpha virt. eigenvalues --   -0.32302  -0.32302  -0.25247  -0.25247  -0.17197
 Alpha virt. eigenvalues --   -0.07544  -0.03704  -0.03704  -0.00795   0.00702
 Alpha virt. eigenvalues --    0.00809   0.00810   0.01993   0.01993   0.04330
 Alpha virt. eigenvalues --    0.04330   0.07171   0.07172   0.10080   0.16855
 Alpha virt. eigenvalues --    0.18445   0.18445   0.36660
  Beta  occ. eigenvalues --  -55.63790 -55.63790  -4.16836  -4.16827  -2.77429
  Beta  occ. eigenvalues --   -2.77429  -2.77429  -2.77429  -2.76670  -2.76641
  Beta  occ. eigenvalues --   -0.53425  -0.43091
  Beta virt. eigenvalues --   -0.31691  -0.31691  -0.29620  -0.24277  -0.24277
  Beta virt. eigenvalues --   -0.14571  -0.06136  -0.01098  -0.01098   0.01294
  Beta virt. eigenvalues --    0.01295   0.01376   0.03098   0.03098   0.03444
  Beta virt. eigenvalues --    0.04898   0.04898   0.07546   0.07546   0.10933
  Beta virt. eigenvalues --    0.19528   0.20961   0.20961   0.39185
          Condensed to atoms (all electrons):
              1          2
     1  Al  12.473504   0.026496
     2  Al   0.026496  12.473504
 Mulliken atomic charges:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of Mulliken charges=   1.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of Mulliken charges=   1.00000
          Atomic-Atomic Spin Densities.
              1          2
     1  Al   0.462874   0.037126
     2  Al   0.037126   0.462874
 Mulliken atomic spin densities:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of Mulliken spin densities=   1.00000
 Electronic spatial extent (au):  <R**2>=   214.2104
 Charge=     1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -18.3106   YY=   -18.3106   ZZ=   -15.3917
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -0.9730   YY=    -0.9730   ZZ=     1.9459
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=     0.0000  XYY=     0.0000
  XXY=     0.0000  XXZ=     0.0000  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     0.0000  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -30.3588 YYYY=   -30.3588 ZZZZ=  -313.8754 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=   -10.1196 XXZZ=   -51.0954 YYZZ=   -51.0954
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 3.252034480098D+01 E-N=-1.215848267592D+03  KE= 4.831109919340D+02
 Symmetry AG   KE= 2.026450703253D+02
 Symmetry B1G  KE= 2.038340396064D-37
 Symmetry B2G  KE= 1.959981660972D+01
 Symmetry B3G  KE= 1.959981660972D+01
 Symmetry AU   KE= 2.703808960354D-37
 Symmetry B1U  KE= 2.020576220773D+02
 Symmetry B2U  KE= 1.960433315597D+01
 Symmetry B3U  KE= 1.960433315597D+01
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  Al(27)             0.08117      94.61769      33.76194      31.56107
     2  Al(27)             0.08117      94.61769      33.76194      31.56107
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.346795     -0.346795      0.693589
     2   Atom       -0.346795     -0.346795      0.693589
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
     2   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    -0.3468   -48.252   -17.217   -16.095  1.0000  0.0000  0.0000
     1 Al(27) Bbb    -0.3468   -48.252   -17.217   -16.095  0.0000  1.0000  0.0000
              Bcc     0.6936    96.504    34.435    32.190  0.0000  0.0000  1.0000
 
              Baa    -0.3468   -48.252   -17.217   -16.095  1.0000  0.0000  0.0000
     2 Al(27) Bbb    -0.3468   -48.252   -17.217   -16.095  0.0000  1.0000  0.0000
              Bcc     0.6936    96.504    34.435    32.190  0.0000  0.0000  1.0000
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu May 22 13:34:38 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu May 22 13:34:39 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 22 13:34:40 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFCou, ICntrl=  2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
 NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
 Petite list used in FoFCou.
 Leave Link  703 at Thu May 22 13:34:42 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l716.exe)
 Dipole        = 1.59099231D-16 2.48532420D-33-7.10542736D-15
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1         13           0.000000000    0.000000000   -0.026613983
    2         13           0.000000000    0.000000000    0.026613983
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026613983 RMS     0.015365590
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  Al
   2  Al    1   0.026614(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.026613983 RMS     0.026613983
 Force constants in Cartesian coordinates: 
                1             2             3             4             5
      1  0.100000D+01
      2  0.000000D+00  0.100000D+01
      3  0.000000D+00  0.000000D+00  0.566158D-01
      4  0.000000D+00  0.000000D+00  0.000000D+00  0.100000D+01
      5  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.100000D+01
      6  0.000000D+00  0.000000D+00 -0.566158D-01  0.000000D+00  0.000000D+00
                6
      6  0.566158D-01
 Force constants in internal coordinates: 
                1
      1  0.566158D-01
 Leave Link  716 at Thu May 22 13:34:42 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                           r
           r            0.05662
     Eigenvalues ---    0.05662
 RFO step:  Lambda=-1.05462001D-02.
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.757
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    r         5.19675   0.02661   0.00000   0.30000   0.30000   5.49675
         Item               Value     Threshold  Converged?
 Maximum Force            0.026614     0.000450     NO 
 RMS     Force            0.026614     0.000300     NO 
 Maximum Displacement     0.300000     0.001800     NO 
 RMS     Displacement     0.300000     0.001200     NO 
 Predicted change in Energy=-5.436483D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 22 13:34:43 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l202.exe)
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  Al
   2   2  Al    1   2.908753(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    0.000000
    2         13             0        0.000000    0.000000    2.908753
 ---------------------------------------------------------------------
 Stoichiometry    Al2(1+,2)
 Framework group  D*H[C*(Al.Al)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    1.454377
    2         13             0        0.000000    0.000000   -1.454377
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      4.4275829      4.4275829
 Leave Link  202 at Thu May 22 13:34:44 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l301.exe)
 Standard basis: CC-pVDZ (5D, 7F)
 There are     9 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     9 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    36 basis functions,   146 primitive gaussians,    38 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        30.7454580045 Hartrees.
 IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Thu May 22 13:34:45 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    36 RedAO= T  NBF=     9     1     4     4     1     9     4     4
 NBsUse=    36 1.00D-06 NBFU=     9     1     4     4     1     9     4     4
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     116 NPtTot=       14728 NUsed=       15255 NTot=       15271
 NSgBfM=    38    38    38    38.
 Leave Link  302 at Thu May 22 13:34:46 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 22 13:34:46 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\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  (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
                 (SGG) (SGU) (SGG) (SGU) (SGG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG)
                 (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
                 (SGG) (SGU) (SGG) (SGU)
       Virtual   (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU)
                 (PIU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (PIG)
                 (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 The electronic state of the initial guess is 2-SGG.
 <S**2> of initial guess= 0.7579
 Generating alternative initial guess.
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 5.99D-02 ExpMax= 6.42D+04 ExpMxC= 2.19D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=1009 AccDes= 0.00D+00 IRadAn=         4 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -484.353225119029    
 Leave Link  401 at Thu May 22 13:34:47 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\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.
        15254 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      771360.
 IEnd=     37536 IEndB=     37536 NGot=  36000000 MDV=  35705662
 LenX=  35705662
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -484.277663433826    
 DIIS: error= 3.15D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.277663433826     IErMin= 1 ErrMin= 3.15D-03
 ErrMax= 3.15D-03 EMaxC= 1.00D-01 BMatC= 6.38D-04 BMatP= 6.38D-04
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.15D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.021 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 GapD=    0.021 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=1.50D-03 MaxDP=1.45D-02              OVMax= 2.92D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -484.277801292406     Delta-E=       -0.000137858580 Rises=F Damp=T
 DIIS: error= 2.37D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -484.277801292406     IErMin= 2 ErrMin= 2.37D-03
 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 6.38D-04
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02
 Coeff-Com: -0.274D+01 0.374D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.268D+01 0.368D+01
 Gap=     0.020 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=1.15D-03 MaxDP=1.22D-02 DE=-1.38D-04 OVMax= 4.26D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -484.278204916455     Delta-E=       -0.000403624049 Rises=F Damp=F
 DIIS: error= 3.75D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -484.278204916455     IErMin= 3 ErrMin= 3.75D-04
 ErrMax= 3.75D-04 EMaxC= 1.00D-01 BMatC= 6.76D-06 BMatP= 3.51D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03
 Coeff-Com: -0.106D+01 0.142D+01 0.644D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.106D+01 0.141D+01 0.646D+00
 Gap=     0.021 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=9.01D-05 MaxDP=1.02D-03 DE=-4.04D-04 OVMax= 2.47D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -484.278210912113     Delta-E=       -0.000005995658 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -484.278210912113     IErMin= 4 ErrMin= 2.96D-05
 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 6.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-02 0.108D-02 0.787D-01 0.923D+00
 Coeff:     -0.262D-02 0.108D-02 0.787D-01 0.923D+00
 Gap=     0.021 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=7.99D-06 MaxDP=8.00D-05 DE=-6.00D-06 OVMax= 1.83D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -484.278164252479     Delta-E=        0.000046659634 Rises=F Damp=F
 DIIS: error= 4.67D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.278164252479     IErMin= 1 ErrMin= 4.67D-05
 ErrMax= 4.67D-05 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 9.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.020 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=7.99D-06 MaxDP=8.00D-05 DE= 4.67D-05 OVMax= 3.12D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -484.278164273949     Delta-E=       -0.000000021469 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -484.278164273949     IErMin= 2 ErrMin= 1.33D-06
 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 9.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.483D-03 0.100D+01
 Coeff:      0.483D-03 0.100D+01
 Gap=     0.020 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=8.27D-07 MaxDP=1.50D-05 DE=-2.15D-08 OVMax= 1.05D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -484.278164274074     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 2.64D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -484.278164274074     IErMin= 3 ErrMin= 2.64D-07
 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-03 0.148D+00 0.853D+00
 Coeff:     -0.810D-03 0.148D+00 0.853D+00
 Gap=     0.020 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=2.11D-06 DE=-1.25D-10 OVMax= 1.92D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -484.278164274081     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -484.278164274081     IErMin= 4 ErrMin= 1.00D-07
 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-04-0.428D-01-0.501D-01 0.109D+01
 Coeff:     -0.406D-04-0.428D-01-0.501D-01 0.109D+01
 Gap=     0.020 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=4.03D-08 MaxDP=5.64D-07 DE=-7.73D-12 OVMax= 1.22D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -484.278164274082     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.91D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -484.278164274082     IErMin= 5 ErrMin= 2.91D-08
 ErrMax= 2.91D-08 EMaxC= 1.00D-01 BMatC= 8.00D-14 BMatP= 3.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.962D-05-0.222D-01-0.476D-01 0.368D+00 0.701D+00
 Coeff:     -0.962D-05-0.222D-01-0.476D-01 0.368D+00 0.701D+00
 Gap=     0.020 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.16D-07 DE=-1.14D-13 OVMax= 2.70D-07

 Cycle  10  Pass 1  IDiag  1:
 E= -484.278164274082     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 6.75D-09 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -484.278164274082     IErMin= 6 ErrMin= 6.75D-09
 ErrMax= 6.75D-09 EMaxC= 1.00D-01 BMatC= 2.62D-15 BMatP= 8.00D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.787D-05-0.909D-03-0.262D-02-0.207D-01 0.138D+00 0.886D+00
 Coeff:      0.787D-05-0.909D-03-0.262D-02-0.207D-01 0.138D+00 0.886D+00
 Gap=     0.020 Goal=   None    Shift=    0.000
 Gap=     0.127 Goal=   None    Shift=    0.000
 RMSDP=1.88D-09 MaxDP=2.65D-08 DE=-3.41D-13 OVMax= 5.04D-08

 SCF Done:  E(UPBE-PBE) =  -484.278164274     A.U. after   10 cycles
             Convg  =    0.1878D-08             -V/T =  2.0025
             S**2   =   0.7582
 KE= 4.830613223490D+02 PE=-1.212328022095D+03 EE= 2.142430774671D+02
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7582,   after     0.7500
 Leave Link  502 at Thu May 22 13:34:49 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu May 22 13:34:50 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 22 13:34:51 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFCou, ICntrl=  2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
 NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
 Petite list used in FoFCou.
 Leave Link  703 at Thu May 22 13:34:52 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l716.exe)
 Dipole        = 1.68283779D-16-2.79285703D-33 2.13162821D-14
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1         13           0.000000000    0.000000000   -0.014264448
    2         13           0.000000000    0.000000000    0.014264448
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014264448 RMS     0.008235583
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  Al
   2  Al    1   0.014264(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.014264448 RMS     0.014264448
 Leave Link  716 at Thu May 22 13:34:53 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   2 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points  1  2
 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
 The second derivative matrix:
                           r
           r            0.04117
 Maximum step size (   0.424) exceeded in linear search.
    -- Step size scaled by   0.245
 Quartic linear search produced a step of  1.41421.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    r         5.49675   0.01426   0.42426   0.00000   0.42426   5.92101
         Item               Value     Threshold  Converged?
 Maximum Force            0.014264     0.000450     NO 
 RMS     Force            0.014264     0.000300     NO 
 Maximum Displacement     0.424264     0.001800     NO 
 RMS     Displacement     0.424264     0.001200     NO 
 Predicted change in Energy=-2.347032D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 22 13:34:54 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l202.exe)
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  Al
   2   2  Al    1   3.133264(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    0.000000
    2         13             0        0.000000    0.000000    3.133264
 ---------------------------------------------------------------------
 Stoichiometry    Al2(1+,2)
 Framework group  D*H[C*(Al.Al)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    1.566632
    2         13             0        0.000000    0.000000   -1.566632
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      3.8158074      3.8158074
 Leave Link  202 at Thu May 22 13:34:55 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l301.exe)
 Standard basis: CC-pVDZ (5D, 7F)
 There are     9 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     9 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    36 basis functions,   146 primitive gaussians,    38 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        28.5424232109 Hartrees.
 IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Thu May 22 13:34:55 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    36 RedAO= T  NBF=     9     1     4     4     1     9     4     4
 NBsUse=    36 1.00D-06 NBFU=     9     1     4     4     1     9     4     4
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     116 NPtTot=       14728 NUsed=       15255 NTot=       15271
 NSgBfM=    38    38    38    38.
 Leave Link  302 at Thu May 22 13:34:56 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 22 13:34:57 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\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  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGG) (SGU) (SGG) (SGU) (SGG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG)
                 (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGG) (SGU) (SGG) (SGU)
       Virtual   (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU)
                 (PIU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG)
                 (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 The electronic state of the initial guess is 2-SGG.
 <S**2> of initial guess= 0.7581
 Generating alternative initial guess.
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 5.99D-02 ExpMax= 6.42D+04 ExpMxC= 2.19D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=1009 AccDes= 0.00D+00 IRadAn=         4 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -484.355284681516    
 Leave Link  401 at Thu May 22 13:34:58 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\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.
        15254 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      771360.
 IEnd=     37536 IEndB=     37536 NGot=  36000000 MDV=  35705662
 LenX=  35705662
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -484.280871513291    
 DIIS: error= 3.36D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.280871513291     IErMin= 1 ErrMin= 3.36D-03
 ErrMax= 3.36D-03 EMaxC= 1.00D-01 BMatC= 9.30D-04 BMatP= 9.30D-04
 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.028 Goal=   None    Shift=    0.000
 Gap=     0.143 Goal=   None    Shift=    0.000
 GapD=    0.028 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=1.89D-03 MaxDP=1.85D-02              OVMax= 3.95D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -484.281101895327     Delta-E=       -0.000230382036 Rises=F Damp=T
 DIIS: error= 2.54D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -484.281101895327     IErMin= 2 ErrMin= 2.54D-03
 ErrMax= 2.54D-03 EMaxC= 1.00D-01 BMatC= 5.17D-04 BMatP= 9.30D-04
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02
 Coeff-Com: -0.279D+01 0.379D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.272D+01 0.372D+01
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=1.47D-03 MaxDP=1.60D-02 DE=-2.30D-04 OVMax= 6.25D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -484.281786576018     Delta-E=       -0.000684680691 Rises=F Damp=F
 DIIS: error= 5.14D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -484.281786576018     IErMin= 3 ErrMin= 5.14D-04
 ErrMax= 5.14D-04 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 5.17D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03
 Coeff-Com: -0.114D+01 0.151D+01 0.627D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.113D+01 0.150D+01 0.629D+00
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.46D-03 DE=-6.85D-04 OVMax= 3.51D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -484.281797887718     Delta-E=       -0.000011311700 Rises=F Damp=F
 DIIS: error= 3.85D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -484.281797887718     IErMin= 4 ErrMin= 3.85D-05
 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.22D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.815D-01-0.111D+00 0.370D-01 0.992D+00
 Coeff:      0.815D-01-0.111D+00 0.370D-01 0.992D+00
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=1.45D-04 DE=-1.13D-05 OVMax= 3.38D-04

 Cycle   5  Pass 0  IDiag  1:
 E= -484.281797999567     Delta-E=       -0.000000111850 Rises=F Damp=F
 DIIS: error= 4.92D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -484.281797999567     IErMin= 5 ErrMin= 4.92D-06
 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-01-0.349D-01-0.153D-01-0.924D-01 0.112D+01
 Coeff:      0.265D-01-0.349D-01-0.153D-01-0.924D-01 0.112D+01
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=3.06D-05 DE=-1.12D-07 OVMax= 5.31D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -484.281794297483     Delta-E=        0.000003702085 Rises=F Damp=F
 DIIS: error= 4.47D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.281794297483     IErMin= 1 ErrMin= 4.47D-05
 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 7.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=3.06D-05 DE= 3.70D-06 OVMax= 2.88D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -484.281794315179     Delta-E=       -0.000000017697 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -484.281794315179     IErMin= 2 ErrMin= 1.29D-06
 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 7.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-02 0.997D+00
 Coeff:      0.280D-02 0.997D+00
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=9.73D-07 MaxDP=1.79D-05 DE=-1.77D-08 OVMax= 1.29D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -484.281794315282     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -484.281794315282     IErMin= 3 ErrMin= 1.01D-06
 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 6.10D-11 BMatP= 1.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03 0.353D+00 0.647D+00
 Coeff:     -0.136D-03 0.353D+00 0.647D+00
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=3.31D-06 DE=-1.03D-10 OVMax= 7.33D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -484.281794315332     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -484.281794315332     IErMin= 4 ErrMin= 1.68D-07
 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 6.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-03 0.327D-01 0.167D+00 0.800D+00
 Coeff:     -0.139D-03 0.327D-01 0.167D+00 0.800D+00
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=5.67D-08 MaxDP=6.71D-07 DE=-4.98D-11 OVMax= 1.40D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -484.281794315335     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.98D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -484.281794315335     IErMin= 5 ErrMin= 2.98D-08
 ErrMax= 2.98D-08 EMaxC= 1.00D-01 BMatC= 5.66D-14 BMatP= 2.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-04-0.200D-01-0.308D-01 0.298D-01 0.102D+01
 Coeff:     -0.350D-04-0.200D-01-0.308D-01 0.298D-01 0.102D+01
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=1.54D-07 DE=-2.73D-12 OVMax= 3.11D-07

 Cycle  11  Pass 1  IDiag  1:
 E= -484.281794315335     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 3.78D-09 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -484.281794315335     IErMin= 6 ErrMin= 3.78D-09
 ErrMax= 3.78D-09 EMaxC= 1.00D-01 BMatC= 1.13D-15 BMatP= 5.66D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.885D-05-0.165D-02-0.359D-02-0.220D-01-0.312D-01 0.106D+01
 Coeff:      0.885D-05-0.165D-02-0.359D-02-0.220D-01-0.312D-01 0.106D+01
 Gap=     0.027 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=2.11D-09 MaxDP=2.28D-08 DE=-1.14D-13 OVMax= 5.20D-08

 SCF Done:  E(UPBE-PBE) =  -484.281794315     A.U. after   11 cycles
             Convg  =    0.2109D-08             -V/T =  2.0026
             S**2   =   0.7580
 KE= 4.830117247489D+02 PE=-1.207952513369D+03 EE= 2.121165710937D+02
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7580,   after     0.7500
 Leave Link  502 at Thu May 22 13:35:44 2008, MaxMem=   36000000 cpu:       2.0
 (Enter C:\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu May 22 13:35:45 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 22 13:35:45 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFCou, ICntrl=  2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
 NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
 Petite list used in FoFCou.
 Leave Link  703 at Thu May 22 13:35:47 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l716.exe)
 Dipole        = 1.81272690D-16-3.47987470D-34 7.10542736D-15
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1         13           0.000000000    0.000000000   -0.003869117
    2         13           0.000000000    0.000000000    0.003869117
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003869117 RMS     0.002233836
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  Al
   2  Al    1   0.003869(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.003869117 RMS     0.003869117
 Leave Link  716 at Thu May 22 13:35:48 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   3 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points  2  3
 The second derivative matrix:
                           r
           r            0.02450
     Eigenvalues ---    0.02450
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.65547.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    r         5.92101   0.00387   0.27809   0.00000   0.27809   6.19910
         Item               Value     Threshold  Converged?
 Maximum Force            0.003869     0.000450     NO 
 RMS     Force            0.003869     0.000300     NO 
 Maximum Displacement     0.278091     0.001800     NO 
 RMS     Displacement     0.278091     0.001200     NO 
 Predicted change in Energy=-1.285391D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 22 13:35:48 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l202.exe)
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  Al
   2   2  Al    1   3.280423(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    0.000000
    2         13             0        0.000000    0.000000    3.280423
 ---------------------------------------------------------------------
 Stoichiometry    Al2(1+,2)
 Framework group  D*H[C*(Al.Al)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    1.640212
    2         13             0        0.000000    0.000000   -1.640212
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      3.4811330      3.4811330
 Leave Link  202 at Thu May 22 13:35:49 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l301.exe)
 Standard basis: CC-pVDZ (5D, 7F)
 There are     9 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     9 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    36 basis functions,   146 primitive gaussians,    38 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        27.2620133254 Hartrees.
 IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Thu May 22 13:35:50 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    36 RedAO= T  NBF=     9     1     4     4     1     9     4     4
 NBsUse=    36 1.00D-06 NBFU=     9     1     4     4     1     9     4     4
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     116 NPtTot=       14728 NUsed=       15255 NTot=       15271
 NSgBfM=    37    37    37    37.
 Leave Link  302 at Thu May 22 13:35:51 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 22 13:35:51 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\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  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGG) (SGU) (SGG) (SGU) (SGG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG)
                 (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGG) (SGU) (SGG) (SGU)
       Virtual   (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU)
                 (PIU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG)
                 (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 The electronic state of the initial guess is 2-SGG.
 <S**2> of initial guess= 0.7579
 Generating alternative initial guess.
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 5.99D-02 ExpMax= 6.42D+04 ExpMxC= 2.19D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=1009 AccDes= 0.00D+00 IRadAn=         4 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -484.354970008457    
 Leave Link  401 at Thu May 22 13:35:52 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\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.
        15254 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      771360.
 IEnd=     37536 IEndB=     37536 NGot=  36000000 MDV=  35705662
 LenX=  35705662
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -484.281971141233    
 DIIS: error= 2.14D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.281971141233     IErMin= 1 ErrMin= 2.14D-03
 ErrMax= 2.14D-03 EMaxC= 1.00D-01 BMatC= 2.94D-04 BMatP= 2.94D-04
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 GapD=    0.030 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=1.09D-03 MaxDP=1.06D-02              OVMax= 2.44D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -484.282052999577     Delta-E=       -0.000081858344 Rises=F Damp=T
 DIIS: error= 1.59D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -484.282052999577     IErMin= 2 ErrMin= 1.59D-03
 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 2.94D-04
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
 Coeff-Com: -0.276D+01 0.376D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.271D+01 0.371D+01
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=8.54D-04 MaxDP=9.49D-03 DE=-8.19D-05 OVMax= 4.60D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -484.282296220973     Delta-E=       -0.000243221396 Rises=F Damp=F
 DIIS: error= 3.41D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -484.282296220973     IErMin= 3 ErrMin= 3.41D-04
 ErrMax= 3.41D-04 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 1.64D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03
 Coeff-Com: -0.117D+01 0.155D+01 0.622D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.117D+01 0.154D+01 0.623D+00
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=7.83D-05 MaxDP=9.95D-04 DE=-2.43D-04 OVMax= 2.36D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -484.282301345552     Delta-E=       -0.000005124579 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -484.282301345552     IErMin= 4 ErrMin= 2.50D-05
 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 5.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D+00-0.203D+00-0.409D-02 0.106D+01
 Coeff:      0.152D+00-0.203D+00-0.409D-02 0.106D+01
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=8.65D-06 MaxDP=1.07D-04 DE=-5.12D-06 OVMax= 2.47D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -484.282281229714     Delta-E=        0.000020115838 Rises=F Damp=F
 DIIS: error= 4.53D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.282281229714     IErMin= 1 ErrMin= 4.53D-05
 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 7.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=8.65D-06 MaxDP=1.07D-04 DE= 2.01D-05 OVMax= 4.45D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -484.282281248864     Delta-E=       -0.000000019150 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -484.282281248864     IErMin= 2 ErrMin= 1.26D-06
 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 7.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-02 0.100D+01
 Coeff:     -0.205D-02 0.100D+01
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=9.08D-07 MaxDP=1.64D-05 DE=-1.91D-08 OVMax= 1.26D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -484.282281249098     Delta-E=       -0.000000000234 Rises=F Damp=F
 DIIS: error= 5.33D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -484.282281249098     IErMin= 3 ErrMin= 5.33D-07
 ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-02 0.931D-01 0.908D+00
 Coeff:     -0.136D-02 0.931D-01 0.908D+00
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=2.61D-06 DE=-2.34D-10 OVMax= 5.58D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -484.282281249116     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -484.282281249116     IErMin= 4 ErrMin= 2.12D-07
 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-03-0.736D-01 0.148D+00 0.926D+00
 Coeff:     -0.334D-03-0.736D-01 0.148D+00 0.926D+00
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=8.81D-08 MaxDP=1.19D-06 DE=-1.75D-11 OVMax= 2.69D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -484.282281249119     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -484.282281249119     IErMin= 5 ErrMin= 1.00D-07
 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 4.58D-13 BMatP= 2.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.518D-05-0.330D-01-0.215D-01 0.346D+00 0.709D+00
 Coeff:     -0.518D-05-0.330D-01-0.215D-01 0.346D+00 0.709D+00
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=2.45D-08 MaxDP=3.73D-07 DE=-3.69D-12 OVMax= 8.18D-07

 Cycle  10  Pass 1  IDiag  1:
 E= -484.282281249119     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 4.95D-09 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -484.282281249119     IErMin= 6 ErrMin= 4.95D-09
 ErrMax= 4.95D-09 EMaxC= 1.00D-01 BMatC= 1.82D-15 BMatP= 4.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-04-0.148D-02-0.300D-02-0.362D-02 0.412D-01 0.967D+00
 Coeff:      0.135D-04-0.148D-02-0.300D-02-0.362D-02 0.412D-01 0.967D+00
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=2.13D-09 MaxDP=3.04D-08 DE= 2.27D-13 OVMax= 6.04D-08

 SCF Done:  E(UPBE-PBE) =  -484.282281249     A.U. after   10 cycles
             Convg  =    0.2127D-08             -V/T =  2.0027
             S**2   =   0.7576
 KE= 4.829871790830D+02 PE=-1.205405219388D+03 EE= 2.108737457303D+02
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7576,   after     0.7500
 Leave Link  502 at Thu May 22 13:35:54 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu May 22 13:35:55 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 22 13:35:56 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFCou, ICntrl=  2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
 NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
 Petite list used in FoFCou.
 Leave Link  703 at Thu May 22 13:35:57 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l716.exe)
 Dipole        = 1.89786491D-16-1.36711462D-33-3.55271368D-14
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1         13           0.000000000    0.000000000    0.000058219
    2         13           0.000000000    0.000000000   -0.000058219
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000058219 RMS     0.000033613
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  Al
   2  Al    1  -0.000058(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.000058219 RMS     0.000058219
 Leave Link  716 at Thu May 22 13:35:58 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   4 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points  3  4
 Trust test= 3.79D+00 RLast= 2.78D-01 DXMaxT set to 6.00D-01
 The second derivative matrix:
                           r
           r            0.01412
     Eigenvalues ---    0.01412
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of -0.01907.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    r         6.19910  -0.00006  -0.00530   0.00000  -0.00530   6.19380
         Item               Value     Threshold  Converged?
 Maximum Force            0.000058     0.000450     YES
 RMS     Force            0.000058     0.000300     YES
 Maximum Displacement     0.005303     0.001800     NO 
 RMS     Displacement     0.005303     0.001200     NO 
 Predicted change in Energy=-1.101528D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 22 13:35:59 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l202.exe)
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  Al
   2   2  Al    1   3.277617(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    0.000000
    2         13             0        0.000000    0.000000    3.277617
 ---------------------------------------------------------------------
 Stoichiometry    Al2(1+,2)
 Framework group  D*H[C*(Al.Al)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    1.638809
    2         13             0        0.000000    0.000000   -1.638809
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      3.4870969      3.4870969
 Leave Link  202 at Thu May 22 13:36:00 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l301.exe)
 Standard basis: CC-pVDZ (5D, 7F)
 There are     9 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     9 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    36 basis functions,   146 primitive gaussians,    38 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        27.2853561696 Hartrees.
 IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Thu May 22 13:36:00 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    36 RedAO= T  NBF=     9     1     4     4     1     9     4     4
 NBsUse=    36 1.00D-06 NBFU=     9     1     4     4     1     9     4     4
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     116 NPtTot=       14728 NUsed=       15255 NTot=       15271
 NSgBfM=    37    37    37    37.
 Leave Link  302 at Thu May 22 13:36:01 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 22 13:36:02 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\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  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGU) (SGG) (SGG) (SGU) (SGG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG)
                 (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGU) (SGG) (SGG) (SGU)
       Virtual   (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 The electronic state of the initial guess is 2-SGG.
 <S**2> of initial guess= 0.7576
 Leave Link  401 at Thu May 22 13:36:03 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\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.
        15254 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      771360.
 IEnd=     37536 IEndB=     37536 NGot=  36000000 MDV=  35705662
 LenX=  35705662
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle   1  Pass 1  IDiag  1:
 E= -484.282281289398    
 DIIS: error= 3.97D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.282281289398     IErMin= 1 ErrMin= 3.97D-05
 ErrMax= 3.97D-05 EMaxC= 1.00D-01 BMatC= 9.46D-08 BMatP= 9.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=1.88D-04              OVMax= 4.52D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -484.282281395876     Delta-E=       -0.000000106479 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -484.282281395876     IErMin= 2 ErrMin= 1.02D-05
 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 9.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.773D-01 0.923D+00
 Coeff:      0.773D-01 0.923D+00
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=3.75D-06 MaxDP=3.34D-05 DE=-1.06D-07 OVMax= 9.27D-05

 Cycle   3  Pass 1  IDiag  1:
 E= -484.282281398538     Delta-E=       -0.000000002662 Rises=F Damp=F
 DIIS: error= 6.72D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -484.282281398538     IErMin= 3 ErrMin= 6.72D-06
 ErrMax= 6.72D-06 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 5.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-01 0.385D+00 0.625D+00
 Coeff:     -0.100D-01 0.385D+00 0.625D+00
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.97D-05 DE=-2.66D-09 OVMax= 4.63D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -484.282281400562     Delta-E=       -0.000000002024 Rises=F Damp=F
 DIIS: error= 4.58D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -484.282281400562     IErMin= 4 ErrMin= 4.58D-07
 ErrMax= 4.58D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 2.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-03-0.521D-01-0.135D-01 0.107D+01
 Coeff:     -0.662D-03-0.521D-01-0.135D-01 0.107D+01
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=2.06D-06 DE=-2.02D-09 OVMax= 4.57D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -484.282281400579     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 4.44D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -484.282281400579     IErMin= 5 ErrMin= 4.44D-08
 ErrMax= 4.44D-08 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-03-0.352D-02-0.114D-01-0.141D+00 0.116D+01
 Coeff:      0.331D-03-0.352D-02-0.114D-01-0.141D+00 0.116D+01
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=3.18D-08 MaxDP=3.58D-07 DE=-1.67D-11 OVMax= 6.82D-07

 Cycle   6  Pass 1  IDiag  1:
 E= -484.282281400579     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 4.44D-09 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -484.282281400579     IErMin= 6 ErrMin= 4.44D-09
 ErrMax= 4.44D-09 EMaxC= 1.00D-01 BMatC= 2.81D-15 BMatP= 1.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.256D-04 0.232D-03-0.697D-03-0.149D-01 0.194D-01 0.996D+00
 Coeff:      0.256D-04 0.232D-03-0.697D-03-0.149D-01 0.194D-01 0.996D+00
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=3.43D-09 MaxDP=4.96D-08 DE= 3.41D-13 OVMax= 5.71D-08

 SCF Done:  E(UPBE-PBE) =  -484.282281401     A.U. after    6 cycles
             Convg  =    0.3433D-08             -V/T =  2.0027
             S**2   =   0.7576
 KE= 4.829876043101D+02 PE=-1.205451686296D+03 EE= 2.108964444156D+02
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7576,   after     0.7500
 Leave Link  502 at Thu May 22 13:36:04 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu May 22 13:36:05 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 22 13:36:06 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFCou, ICntrl=  2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
 NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
 Petite list used in FoFCou.
 Leave Link  703 at Thu May 22 13:36:08 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l716.exe)
 Dipole        = 1.89624127D-16-1.06778380D-33 2.13162821D-14
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1         13           0.000000000    0.000000000   -0.000001177
    2         13           0.000000000    0.000000000    0.000001177
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000001177 RMS     0.000000679
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  Al
   2  Al    1   0.000001(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.000001177 RMS     0.000001177
 Leave Link  716 at Thu May 22 13:36:08 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   5 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points  5
 Trust test= 1.37D+00 RLast= 5.30D-03 DXMaxT set to 6.00D-01
 The second derivative matrix:
                           r
           r            0.01412
     Eigenvalues ---    0.01412
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of -0.01974.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    r         6.19380   0.00000   0.00010   0.00000   0.00010   6.19390
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000105     0.001800     YES
 RMS     Displacement     0.000105     0.001200     YES
 Predicted change in Energy=-4.580820D-11
 Optimization completed.
    -- Stationary point found.
                       ----------------------------
                       !   Optimized Parameters   !
                       ! (Angstroms and Degrees)  !
 ----------------------                            ----------------------
 !      Name          Value   Derivative information (Atomic Units)     !
 ------------------------------------------------------------------------
 !        r          3.2776   -DE/DX =    0.0                           !
 ------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    1       0.264 Angstoms.
 Leave Link  103 at Thu May 22 13:36:09 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l202.exe)
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  Al
   2   2  Al    1   3.277617(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    0.000000
    2         13             0        0.000000    0.000000    3.277617
 ---------------------------------------------------------------------
 Stoichiometry    Al2(1+,2)
 Framework group  D*H[C*(Al.Al)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    1.638809
    2         13             0        0.000000    0.000000   -1.638809
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      3.4870969      3.4870969
 Leave Link  202 at Thu May 22 13:36:10 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGU) (SGG) (SGG) (SGU) (SGG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG)
                 (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGU) (SGG) (SGG) (SGU)
       Virtual   (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 The electronic state is 2-SGG.
 Alpha  occ. eigenvalues --  -55.63664 -55.63664  -4.16550  -4.16545  -2.77056
 Alpha  occ. eigenvalues --   -2.77056  -2.77055  -2.77055  -2.76679  -2.76679
 Alpha  occ. eigenvalues --   -0.51095  -0.45689  -0.32740
 Alpha virt. eigenvalues --   -0.29760  -0.29760  -0.25719  -0.25719  -0.20982
 Alpha virt. eigenvalues --   -0.04160  -0.01879  -0.01879  -0.01116   0.00555
 Alpha virt. eigenvalues --    0.02739   0.02739   0.03585   0.03589   0.04138
 Alpha virt. eigenvalues --    0.04138   0.06508   0.06512   0.06531   0.11711
 Alpha virt. eigenvalues --    0.13970   0.13970   0.31079
  Beta  occ. eigenvalues --  -55.63559 -55.63559  -4.16411  -4.16406  -2.76980
  Beta  occ. eigenvalues --   -2.76980  -2.76979  -2.76979  -2.76325  -2.76324
  Beta  occ. eigenvalues --   -0.49379  -0.44165
  Beta virt. eigenvalues --   -0.29091  -0.29091  -0.28807  -0.24992  -0.24992
  Beta virt. eigenvalues --   -0.18114  -0.02629   0.01133   0.01323   0.01323
  Beta virt. eigenvalues --    0.02869   0.03185   0.03185   0.03951   0.03956
  Beta virt. eigenvalues --    0.04713   0.04713   0.06770   0.06775   0.07673
  Beta virt. eigenvalues --    0.14438   0.16380   0.16380   0.33509
          Condensed to atoms (all electrons):
              1          2
     1  Al  12.422092   0.077908
     2  Al   0.077908  12.422092
 Mulliken atomic charges:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of Mulliken charges=   1.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of Mulliken charges=   1.00000
          Atomic-Atomic Spin Densities.
              1          2
     1  Al   0.434912   0.065088
     2  Al   0.065088   0.434912
 Mulliken atomic spin densities:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of Mulliken spin densities=   1.00000
 Electronic spatial extent (au):  <R**2>=   284.3258
 Charge=     1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -18.8294   YY=   -18.8294   ZZ=    -9.3708
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -3.1529   YY=    -3.1529   ZZ=     6.3057
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=     0.0000  XYY=     0.0000
  XXY=     0.0000  XXZ=     0.0000  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     0.0000  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -32.4720 YYYY=   -32.4720 ZZZZ=  -392.4936 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=   -10.8240 XXZZ=   -64.9342 YYZZ=   -64.9342
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 2.728535616962D+01 E-N=-1.205451686665D+03  KE= 4.829876043101D+02
 Symmetry AG   KE= 2.024930328707D+02
 Symmetry B1G  KE= 8.860245912432D-39
 Symmetry B2G  KE= 1.960486372775D+01
 Symmetry B3G  KE= 1.960486372775D+01
 Symmetry AU   KE= 1.027199717735D-38
 Symmetry B1U  KE= 2.020708030997D+02
 Symmetry B2U  KE= 1.960702044211D+01
 Symmetry B3U  KE= 1.960702044211D+01
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  Al(27)             0.06130      71.45061      25.49535      23.83336
     2  Al(27)             0.06130      71.45061      25.49535      23.83336
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.305065     -0.305065      0.610131
     2   Atom       -0.305065     -0.305065      0.610131
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
     2   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    -0.3051   -42.446   -15.146   -14.158  0.0000  1.0000  0.0000
     1 Al(27) Bbb    -0.3051   -42.446   -15.146   -14.158  1.0000  0.0000  0.0000
              Bcc     0.6101    84.891    30.291    28.317  0.0000  0.0000  1.0000
 
              Baa    -0.3051   -42.446   -15.146   -14.158  0.0000  1.0000  0.0000
     2 Al(27) Bbb    -0.3051   -42.446   -15.146   -14.158  1.0000  0.0000  0.0000
              Bcc     0.6101    84.891    30.291    28.317  0.0000  0.0000  1.0000
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu May 22 13:36:11 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l9999.exe)
 1|1|UNPC-UNK|FOpt|UPBEPBE|CC-pVDZ|Al2(1+,2)|PCUSER|22-May-2008|1||#PBE
 PBE/CC-PVDZ OPT=Z-MATRIX FREQ||Al2+ casno=32752946 method=61 basis=5||
 1,2|Al|Al,1,r||r=3.27761704||Version=x86-Win32-G03RevB.05|State=2-SGG|
 HF=-484.2822814|S2=0.757623|S2-1=0.|S2A=0.750026|RMSD=3.433e-009|RMSF=
 6.794e-007|Dipole=0.,0.,0.|PG=D*H [C*(Al1.Al1)]||@


            THE IRISH PIG
 'TWAS AN EVENING IN NOVEMBER,
 AS I VERY WELL REMEMBER
 I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE,
 BUT MY KNEES WERE ALL A'FLUTTER
 SO I LANDED IN THE GUTTER,
 AND A PIG CAME UP AND LAY DOWN BY MY SIDE.

 YES, I LAY THERE IN THE GUTTER
 THINKING THOUGHTS I COULD NOT UTTER
 WHEN A COLLEEN PASSING BY DID SOFTLY SAY,
 'YE CAN TELL A MAN THAT BOOZES
 BY THE COMPANY THAT HE CHOOSES.' -
 AT THAT, THE PIG GOT UP AND WALKED AWAY!
     -- THE ECONOMIST, AUGUST 23, 1986
 Leave Link 9999 at Thu May 22 13:36:12 2008, MaxMem=   36000000 cpu:       0.0
 Job cpu time:  0 days  0 hours  1 minutes 43.0 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      7 Scr=      1
 Normal termination of Gaussian 03 at Thu May 22 13:36:12 2008.
 (Enter C:\G03W\l1.exe)
 Link1:  Proceeding to internal job step number  2.
 ------------------------------------------------------------------
 #P Geom=AllCheck Guess=Read SCRF=Check GenChk UPBEPBE/CC-pVDZ Freq
 ------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3;
 2/40=1/2;
 3/5=16,11=2,16=1,25=1,30=1,70=2,71=2,74=1009/1,2,3;
 4/5=1,7=2/1;
 5/5=2,38=6/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1,46=1/3;
 99//99;
 Leave Link    1 at Thu May 22 13:36:12 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l101.exe)
 -------------------------------------
 Al2+ casno=32752946 method=61 basis=5
 -------------------------------------
 Z-Matrix taken from the checkpoint file:
 gxx.chk
 Charge =  1 Multiplicity = 2
 Al
 Al,1,r
      Variables:
 r=3.27761704
 Recover connectivity data from disk.
                    Isotopes and Nuclear Properties:

  Atom         1           2
 IAtWgt=          27          27
 AtmWgt=  26.9815413  26.9815413
 IAtSpn=           5           5
 AtZEff= -11.5300000 -11.5300000
 AtQMom=  14.0000000  14.0000000
 AtGFac=   3.6415040   3.6415040
 Leave Link  101 at Thu May 22 13:36:13 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                       ----------------------------
                       !    Initial Parameters    !
                       ! (Angstroms and Degrees)  !
 ----------------------                            ----------------------
 !      Name          Value   Derivative information (Atomic Units)     !
 ------------------------------------------------------------------------
 !        r          3.2776   calculate D2E/DX2 analytically            !
 ------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=   2 maximum allowed number of steps=   2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 22 13:36:14 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000   -1.638809
    2         13             0        0.000000    0.000000    1.638809
 ---------------------------------------------------------------------
 Stoichiometry    Al2(1+,2)
 Framework group  D*H[C*(Al.Al)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         13             0        0.000000    0.000000    1.638809
    2         13             0        0.000000    0.000000   -1.638809
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      3.4870969      3.4870969
 Leave Link  202 at Thu May 22 13:36:14 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l301.exe)
 Standard basis: CC-pVDZ (5D, 7F)
 There are     9 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     9 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    36 basis functions,   146 primitive gaussians,    38 cartesian basis functions
    13 alpha electrons       12 beta electrons
       nuclear repulsion energy        27.2853561696 Hartrees.
 IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    2 NActive=    2 NUniq=    1 SFac= 4.00D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Thu May 22 13:36:15 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    36 RedAO= T  NBF=     9     1     4     4     1     9     4     4
 NBsUse=    36 1.00D-06 NBFU=     9     1     4     4     1     9     4     4
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     116 NPtTot=       14728 NUsed=       15255 NTot=       15271
 NSgBfM=    37    37    37    37.
 Leave Link  302 at Thu May 22 13:36:16 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 22 13:36:17 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l401.exe)
 Initial guess read from the checkpoint file:
 gxx.chk
 Guess basis will be translated and rotated to current coordinates.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGU) (SGG) (SGG) (SGU) (SGG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG)
                 (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGU) (SGG) (SGG) (SGU)
       Virtual   (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 The electronic state of the initial guess is 2-SGG.
 <S**2> of initial guess= 0.7576
 Leave Link  401 at Thu May 22 13:36:17 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\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.
        15254 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      771360.
 IEnd=     37536 IEndB=     37536 NGot=  36000000 MDV=  35705662
 LenX=  35705662
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

 Cycle   1  Pass 1  IDiag  1:
 E= -484.282281400579    
 DIIS: error= 9.19D-10 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -484.282281400579     IErMin= 1 ErrMin= 9.19D-10
 ErrMax= 9.19D-10 EMaxC= 1.00D-01 BMatC= 1.28D-16 BMatP= 1.28D-16
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.030 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=4.54D-10 MaxDP=6.92D-09              OVMax= 7.31D-09

 SCF Done:  E(UPBE-PBE) =  -484.282281401     A.U. after    1 cycles
             Convg  =    0.4539D-09             -V/T =  2.0027
             S**2   =   0.7576
 KE= 4.829876042454D+02 PE=-1.205451686600D+03 EE= 2.108964447846D+02
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7576,   after     0.7500
 Leave Link  502 at Thu May 22 13:36:19 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l801.exe)
 Range of M.O.s used for correlation:     1    36
 NBasis=    36 NAE=    13 NBE=    12 NFC=     0 NFV=     0
 NROrb=     36 NOA=    13 NOB=    12 NVA=    23 NVB=    24

 **** Warning!!: The smallest alpha delta epsilon is  0.29790656D-01

 Leave Link  801 at Thu May 22 13:36:19 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l1101.exe)
 Using compressed storage, NAtomX=     2.
 Will process   3 centers per pass.
 Leave Link 1101 at Thu May 22 13:36:20 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l1102.exe)
 Use density number 0.
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 22 13:36:21 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=     2.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFDir.
 G2DrvN: MDV=      35999986.
 G2DrvN: will do    3 centers at a time, making    1 passes doing MaxLOS=2.
 Calling FoFCou, ICntrl=  3507 FMM=F I1Cent=   0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
 NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
 Petite list used in FoFCou.
 FoFDir/FoFCou used for L=0 through L=2.
 Leave Link 1110 at Thu May 22 13:36:23 2008, MaxMem=   36000000 cpu:       1.0
 (Enter C:\G03W\l1002.exe)
 Minotr:  UHF wavefunction.
          Direct CPHF calculation.
          Solving linear equations simultaneously.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Using symmetry in CPHF.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F.
          MDV=      36000000 using IRadAn=       2.
          Store integrals in memory, NReq=      705401.
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
          There are   6 degrees of freedom in the 1st order CPHF.
     6 vectors were produced by pass  0.
 AX will form   6 AO Fock derivatives at one time.
     6 vectors were produced by pass  1.
     6 vectors were produced by pass  2.
     6 vectors were produced by pass  3.
     6 vectors were produced by pass  4.
     6 vectors were produced by pass  5.
     6 vectors were produced by pass  6.
     4 vectors were produced by pass  7.
     1 vectors were produced by pass  8.
 Inv2:  IOpt= 1 Iter= 1 AM= 1.30D-15 Conv= 1.00D-12.
 Inverted reduced A of dimension   47 with in-core refinement.
 Isotropic polarizability for W=    0.000000       83.11 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 Leave Link 1002 at Thu May 22 13:36:27 2008, MaxMem=   36000000 cpu:       3.0
 (Enter C:\G03W\l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGU) (SGG) (SGG) (SGU) (SGG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
                 (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG)
                 (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 Beta  Orbitals:
       Occupied  (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU)
                 (SGU) (SGG) (SGG) (SGU)
       Virtual   (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG)
                 (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU)
 The electronic state is 2-SGG.
 Alpha  occ. eigenvalues --  -55.63664 -55.63664  -4.16550  -4.16545  -2.77056
 Alpha  occ. eigenvalues --   -2.77056  -2.77055  -2.77055  -2.76679  -2.76679
 Alpha  occ. eigenvalues --   -0.51095  -0.45689  -0.32740
 Alpha virt. eigenvalues --   -0.29760  -0.29760  -0.25719  -0.25719  -0.20982
 Alpha virt. eigenvalues --   -0.04160  -0.01879  -0.01879  -0.01116   0.00555
 Alpha virt. eigenvalues --    0.02739   0.02739   0.03585   0.03589   0.04138
 Alpha virt. eigenvalues --    0.04138   0.06508   0.06512   0.06531   0.11711
 Alpha virt. eigenvalues --    0.13970   0.13970   0.31079
  Beta  occ. eigenvalues --  -55.63559 -55.63559  -4.16411  -4.16406  -2.76980
  Beta  occ. eigenvalues --   -2.76980  -2.76979  -2.76979  -2.76325  -2.76324
  Beta  occ. eigenvalues --   -0.49379  -0.44165
  Beta virt. eigenvalues --   -0.29091  -0.29091  -0.28807  -0.24992  -0.24992
  Beta virt. eigenvalues --   -0.18114  -0.02629   0.01133   0.01323   0.01323
  Beta virt. eigenvalues --    0.02869   0.03185   0.03185   0.03951   0.03956
  Beta virt. eigenvalues --    0.04713   0.04713   0.06770   0.06775   0.07673
  Beta virt. eigenvalues --    0.14438   0.16380   0.16380   0.33509
          Condensed to atoms (all electrons):
              1          2
     1  Al  12.422092   0.077908
     2  Al   0.077908  12.422092
 Mulliken atomic charges:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of Mulliken charges=   1.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of Mulliken charges=   1.00000
          Atomic-Atomic Spin Densities.
              1          2
     1  Al   0.434912   0.065088
     2  Al   0.065088   0.434912
 Mulliken atomic spin densities:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of Mulliken spin densities=   1.00000
 APT atomic charges:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of APT charges=   1.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  Al   0.500000
     2  Al   0.500000
 Sum of APT charges=   1.00000
 Electronic spatial extent (au):  <R**2>=   284.3258
 Charge=     1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -18.8294   YY=   -18.8294   ZZ=    -9.3708
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -3.1529   YY=    -3.1529   ZZ=     6.3057
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=     0.0000  XYY=     0.0000
  XXY=     0.0000  XXZ=     0.0000  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     0.0000  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -32.4720 YYYY=   -32.4720 ZZZZ=  -392.4936 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=   -10.8240 XXZZ=   -64.9342 YYZZ=   -64.9342
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 2.728535616962D+01 E-N=-1.205451686547D+03  KE= 4.829876042454D+02
 Symmetry AG   KE= 2.024930328524D+02
 Symmetry B1G  KE= 8.860245846255D-39
 Symmetry B2G  KE= 1.960486372006D+01
 Symmetry B3G  KE= 1.960486372006D+01
 Symmetry AU   KE= 1.027199756432D-38
 Symmetry B1U  KE= 2.020708030839D+02
 Symmetry B2U  KE= 1.960702043448D+01
 Symmetry B3U  KE= 1.960702043448D+01
  Exact polarizability:  54.256   0.000  54.256   0.000   0.000 140.819
 Approx polarizability: 104.376   0.000 104.376   0.000   0.000 260.649
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  Al(27)             0.06130      71.45061      25.49535      23.83336
     2  Al(27)             0.06130      71.45061      25.49535      23.83336
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.305065     -0.305065      0.610131
     2   Atom       -0.305065     -0.305065      0.610131
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
     2   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    -0.3051   -42.446   -15.146   -14.158  1.0000  0.0000  0.0000
     1 Al(27) Bbb    -0.3051   -42.446   -15.146   -14.158  0.0000  1.0000  0.0000
              Bcc     0.6101    84.891    30.291    28.317  0.0000  0.0000  1.0000
 
              Baa    -0.3051   -42.446   -15.146   -14.158  1.0000  0.0000  0.0000
     2 Al(27) Bbb    -0.3051   -42.446   -15.146   -14.158  0.0000  1.0000  0.0000
              Bcc     0.6101    84.891    30.291    28.317  0.0000  0.0000  1.0000
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu May 22 13:36:28 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu May 22 13:36:29 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 22 13:36:30 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l703.exe)
 Compute integral second derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFCou, ICntrl= 10527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
 NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
 Petite list used in FoFCou.
 Leave Link  703 at Thu May 22 13:36:33 2008, MaxMem=   36000000 cpu:       3.0
 (Enter C:\G03W\l716.exe)
 Dipole        = 1.89624127D-16 4.42767580D-34 1.66412684D-14
 Polarizability= 5.42562459D+01-2.68709966D-09 5.42562459D+01
                 8.37690181D-10 2.38258258D-10 1.40819128D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0038   -0.0037   -0.0033    4.8497    4.8497  148.4167
 Diagonal vibrational polarizability:
        0.0000000       0.0000000       0.0000000
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1
                    SGG
 Frequencies --   148.4167
 Red. masses --    26.9815
 Frc consts  --     0.3502
 IR Inten    --     0.0000
 Atom AN      X      Y      Z
   1  13     0.00   0.00   0.71
   2  13     0.00   0.00  -0.71

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number 13 and mass  26.98154
 Atom  2 has atomic number 13 and mass  26.98154
 Molecular mass:    53.96308 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --     0.00000 517.54833 517.54833
           X            0.00000  -0.66768   0.74445
           Y            0.00000   0.74445   0.66768
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperature (Kelvin)      0.16735
 Rotational constant (GHZ):           3.487097
 Zero-point vibrational energy        887.7 (Joules/Mol)
                                    0.21217 (Kcal/Mol)
 Warning -- explicit consideration of   1 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    213.54
          (Kelvin)
 
 Zero-point correction=                           0.000338 (Hartree/Particle)
 Thermal correction to Energy=                    0.003345
 Thermal correction to Enthalpy=                  0.004289
 Thermal correction to Gibbs Free Energy=        -0.023000
 Sum of electronic and zero-point Energies=           -484.281943
 Sum of electronic and thermal Energies=              -484.278937
 Sum of electronic and thermal Enthalpies=            -484.277993
 Sum of electronic and thermal Free Energies=         -484.305281
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    2.099              6.872             57.434
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             37.879
 Rotational               0.592              1.987             15.484
 Vibrational              0.618              1.904              2.692
 Vibration  1             0.618              1.904              2.692
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.379415D+11         10.579115         24.359312
 Total V=0       0.542798D+11         10.734638         24.717418
 Vib (Bot)       0.136684D+01          0.135716          0.312498
 Vib (Bot)  1    0.136684D+01          0.135716          0.312498
 Vib (V=0)       0.195542D+01          0.291239          0.670603
 Vib (V=0)  1    0.195542D+01          0.291239          0.670603
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.155812D+08          7.192600         16.561574
 Rotational      0.890776D+03          2.949769          6.792093
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1         13           0.000000000    0.000000000   -0.000001178
    2         13           0.000000000    0.000000000    0.000001178
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000001178 RMS     0.000000680
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  Al
   2  Al    1   0.000001(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.000001178 RMS     0.000001178
 Force constants in Cartesian coordinates: 
                1             2             3             4             5
      1  0.120074D-04
      2  0.000000D+00  0.120074D-04
      3  0.000000D+00  0.000000D+00  0.112459D-01
      4 -0.120075D-04  0.000000D+00  0.000000D+00  0.120074D-04
      5  0.000000D+00 -0.120074D-04  0.000000D+00  0.000000D+00  0.120074D-04
      6  0.000000D+00  0.000000D+00 -0.112459D-01  0.000000D+00  0.000000D+00
                6
      6  0.112459D-01
 Force constants in internal coordinates: 
                1
      1  0.112459D-01
 Leave Link  716 at Thu May 22 13:36:34 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of   2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                           r
           r            0.01125
     Eigenvalues ---    0.01125
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    r         6.19380   0.00000   0.00000   0.00010   0.00010   6.19390
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000105     0.001800     YES
 RMS     Displacement     0.000105     0.001200     YES
 Predicted change in Energy=-6.165124D-11
 Optimization completed.
    -- Stationary point found.
                       ----------------------------
                       !   Optimized Parameters   !
                       ! (Angstroms and Degrees)  !
 ----------------------                            ----------------------
 !      Name          Value   Derivative information (Atomic Units)     !
 ------------------------------------------------------------------------
 !        r          3.2776   -DE/DX =    0.0                           !
 ------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 22 13:36:35 2008, MaxMem=   36000000 cpu:       0.0
 (Enter C:\G03W\l9999.exe)
 1|1|UNPC-UNK|Freq|UPBEPBE|CC-pVDZ|Al2(1+,2)|PCUSER|22-May-2008|1||#P G
 EOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK UPBEPBE/CC-PVDZ FREQ||Al2+ c
 asno=32752946 method=61 basis=5||1,2|Al|Al,1,r||r=3.27761704||Version=
 x86-Win32-G03RevB.05|State=2-SGG|HF=-484.2822814|S2=0.757623|S2-1=0.|S
 2A=0.750026|RMSD=4.539e-010|RMSF=6.799e-007|Dipole=0.,0.,0.|DipoleDeri
 v=0.5,0.,0.,0.,0.5,0.,0.,0.,0.5,0.5,0.,0.,0.,0.5,0.,0.,0.,0.5|Polar=54
 .2562459,0.,54.2562459,0.,0.,140.8191279|PG=D*H [C*(Al1.Al1)]|NImag=0|
 |0.00001201,0.,0.00001201,0.,0.,0.01124589,-0.00001201,0.,0.,0.0000120
 1,0.,-0.00001201,0.,0.,0.00001201,0.,0.,-0.01124589,0.,0.,0.01124589||
 0.,0.,0.00000118,0.,0.,-0.00000118|||@


            THE IRISH PIG
 'TWAS AN EVENING IN NOVEMBER,
 AS I VERY WELL REMEMBER
 I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE,
 BUT MY KNEES WERE ALL A'FLUTTER
 SO I LANDED IN THE GUTTER,
 AND A PIG CAME UP AND LAY DOWN BY MY SIDE.

 YES, I LAY THERE IN THE GUTTER
 THINKING THOUGHTS I COULD NOT UTTER
 WHEN A COLLEEN PASSING BY DID SOFTLY SAY,
 'YE CAN TELL A MAN THAT BOOZES
 BY THE COMPANY THAT HE CHOOSES.' -
 AT THAT, THE PIG GOT UP AND WALKED AWAY!
     -- THE ECONOMIST, AUGUST 23, 1986
 Job cpu time:  0 days  0 hours  0 minutes 23.0 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      7 Scr=      1
 Normal termination of Gaussian 03 at Thu May 22 13:36:35 2008.