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 Entering Gaussian System, Link 0=g09
 Initial command:
 /usr/local/packages/g09/l1.exe /dev/tmpfs/113805/Gau-63456.inp -scrdir=/dev/tmpfs/113805/
 Entering Link 1 = /usr/local/packages/g09/l1.exe PID=     63457.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  
 Cite this work as:
 Gaussian 09, Revision B.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevB.01 12-Aug-2010
                10-Nov-2011 
 ******************************************
 %NProcShared=16
 Will use up to   16 processors via shared memory.
 %Mem=1GB
 %chk=water
 -----------------
 #p RHF/6-31G* OPT
 -----------------
 1/18=20,19=15,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Thu Nov 10 15:41:24 2011, MaxMem=  134217728 cpu:       2.3
 (Enter /usr/local/packages/g09/l101.exe)
 ------------------------------------------------
 Gaussian example: geometry optimization of water
 ------------------------------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 O
 H                    1    R
 H                    1    R        2    A
       Variables:
  R                     0.96                     
  A                   104.                       
 
 NAtoms=      3 NQM=      3 NQMF=      0 NMic=      0 NMicF=      0 NTot=      3.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)
  Atom         1           2           3
 IAtWgt=          16           1           1
 AtmWgt=  15.9949146   1.0078250   1.0078250
 NucSpn=           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460
 Leave Link  101 at Thu Nov 10 15:41:28 2011, MaxMem=  134217728 cpu:       3.1
 (Enter /usr/local/packages/g09/l103.exe)
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.96           estimate D2E/DX2                !
 ! R2    R(1,3)                  0.96           estimate D2E/DX2                !
 ! A1    A(2,1,3)              104.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Leave Link  103 at Thu Nov 10 15:41:32 2011, MaxMem=  134217728 cpu:       1.0
 (Enter /usr/local/packages/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.000000
      2          1           0        0.000000    0.000000    0.960000
      3          1           0        0.931484    0.000000   -0.232245
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.960000   0.000000
     3  H    0.960000   1.512981   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.118207
      2          1           0        0.000000    0.756490   -0.472828
      3          1           0        0.000000   -0.756490   -0.472828
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    808.2040774    438.1222434    284.1087263
 Leave Link  202 at Thu Nov 10 15:41:36 2011, MaxMem=  134217728 cpu:       0.9
 (Enter /usr/local/packages/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    10 symmetry adapted basis functions of A1  symmetry.
 There are     1 symmetry adapted basis functions of A2  symmetry.
 There are     3 symmetry adapted basis functions of B1  symmetry.
 There are     5 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    19 basis functions,    36 primitive gaussians,    19 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1693782248 Hartrees.
 IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   50 NAOKFM=F Big=F
 Leave Link  301 at Thu Nov 10 15:41:40 2011, MaxMem=  134217728 cpu:       2.1
 (Enter /usr/local/packages/g09/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=    19 RedAO= T  NBF=    10     1     3     5
 NBsUse=    19 1.00D-06 NBFU=    10     1     3     5
 Leave Link  302 at Thu Nov 10 15:41:44 2011, MaxMem=  134217728 cpu:       3.7
 (Enter /usr/local/packages/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Nov 10 15:41:48 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l401.exe)
 Harris functional with IExCor=  205 diagonalized for initial guess.
 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Harris En= -76.0984814736442    
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Thu Nov 10 15:41:52 2011, MaxMem=  134217728 cpu:       4.3
 (Enter /usr/local/packages/g09/l502.exe)
 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in canonical form, NReq=858166.
 IEnd=       20007 IEndB=       20007 NGot=   134217728 MDV=   134196651
 LenX=   134196651 LenY=   134195769
 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= -75.9345568302779    
 DIIS: error= 7.90D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -75.9345568302779     IErMin= 1 ErrMin= 7.90D-02
 ErrMax= 7.90D-02 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01
 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.593 Goal=   None    Shift=    0.000
 GapD=    0.593 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=1.48D-02 MaxDP=1.15D-01              OVMax= 1.21D-01
 Cycle   2  Pass 1  IDiag  1:
 E= -75.9861812715829     Delta-E=       -0.051624441305 Rises=F Damp=F
 DIIS: error= 4.89D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -75.9861812715829     IErMin= 2 ErrMin= 4.89D-02
 ErrMax= 4.89D-02 EMaxC= 1.00D-01 BMatC= 3.70D-02 BMatP= 1.21D-01
 IDIUse=3 WtCom= 5.11D-01 WtEn= 4.89D-01
 Coeff-Com:  0.336D+00 0.664D+00
 Coeff-En:   0.882D-01 0.912D+00
 Coeff:      0.215D+00 0.785D+00
 Gap=     0.729 Goal=   None    Shift=    0.000
 RMSDP=7.22D-03 MaxDP=5.60D-02 DE=-5.16D-02 OVMax= 4.64D-02
 Cycle   3  Pass 1  IDiag  1:
 E= -76.0087892632890     Delta-E=       -0.022607991706 Rises=F Damp=F
 DIIS: error= 1.23D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.0087892632890     IErMin= 3 ErrMin= 1.23D-02
 ErrMax= 1.23D-02 EMaxC= 1.00D-01 BMatC= 2.15D-03 BMatP= 3.70D-02
 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01
 Coeff-Com: -0.261D-01 0.167D+00 0.859D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.229D-01 0.146D+00 0.876D+00
 Gap=     0.704 Goal=   None    Shift=    0.000
 RMSDP=1.46D-03 MaxDP=1.18D-02 DE=-2.26D-02 OVMax= 1.28D-02
 Cycle   4  Pass 1  IDiag  1:
 E= -76.0103550318569     Delta-E=       -0.001565768568 Rises=F Damp=F
 DIIS: error= 1.57D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.0103550318569     IErMin= 4 ErrMin= 1.57D-03
 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 2.15D-03
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02
 Coeff-Com:  0.613D-02-0.794D-01-0.246D+00 0.132D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.604D-02-0.782D-01-0.243D+00 0.131D+01
 Gap=     0.708 Goal=   None    Shift=    0.000
 RMSDP=2.25D-04 MaxDP=2.13D-03 DE=-1.57D-03 OVMax= 1.73D-03
 Cycle   5  Pass 1  IDiag  1:
 E= -76.0103776606372     Delta-E=       -0.000022628780 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.0103776606372     IErMin= 5 ErrMin= 1.49D-04
 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 2.43D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com: -0.586D-04 0.711D-02 0.132D-01-0.213D+00 0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.585D-04 0.710D-02 0.132D-01-0.213D+00 0.119D+01
 Gap=     0.708 Goal=   None    Shift=    0.000
 RMSDP=4.41D-05 MaxDP=2.88D-04 DE=-2.26D-05 OVMax= 3.90D-04
 Cycle   6  Pass 1  IDiag  1:
 E= -76.0103780787917     Delta-E=       -0.000000418154 Rises=F Damp=F
 DIIS: error= 2.65D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.0103780787917     IErMin= 6 ErrMin= 2.65D-05
 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 1.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-03 0.182D-02 0.758D-02-0.120D-01-0.269D+00 0.127D+01
 Coeff:     -0.235D-03 0.182D-02 0.758D-02-0.120D-01-0.269D+00 0.127D+01
 Gap=     0.708 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=6.22D-05 DE=-4.18D-07 OVMax= 1.00D-04
 Cycle   7  Pass 1  IDiag  1:
 E= -76.0103780975302     Delta-E=       -0.000000018739 Rises=F Damp=F
 DIIS: error= 5.40D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -76.0103780975302     IErMin= 7 ErrMin= 5.40D-06
 ErrMax= 5.40D-06 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 6.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.999D-04-0.982D-03-0.365D-02 0.112D-01 0.901D-01-0.555D+00
 Coeff-Com:  0.146D+01
 Coeff:      0.999D-04-0.982D-03-0.365D-02 0.112D-01 0.901D-01-0.555D+00
 Coeff:      0.146D+01
 Gap=     0.708 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=1.37D-05 DE=-1.87D-08 OVMax= 1.52D-05
 Cycle   8  Pass 1  IDiag  1:
 E= -76.0103780981739     Delta-E=       -0.000000000644 Rises=F Damp=F
 DIIS: error= 8.60D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -76.0103780981739     IErMin= 8 ErrMin= 8.60D-07
 ErrMax= 8.60D-07 EMaxC= 1.00D-01 BMatC= 6.00D-12 BMatP= 2.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04 0.165D-03 0.565D-03-0.259D-02-0.762D-02 0.721D-01
 Coeff-Com: -0.321D+00 0.126D+01
 Coeff:     -0.135D-04 0.165D-03 0.565D-03-0.259D-02-0.762D-02 0.721D-01
 Coeff:     -0.321D+00 0.126D+01
 Gap=     0.708 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=1.48D-06 DE=-6.44D-10 OVMax= 2.45D-06
 Cycle   9  Pass 1  IDiag  1:
 E= -76.0103780981891     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 9.63D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -76.0103780981891     IErMin= 9 ErrMin= 9.63D-08
 ErrMax= 9.63D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 6.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D-06-0.197D-04-0.591D-04 0.421D-03-0.223D-03-0.589D-02
 Coeff-Com:  0.529D-01-0.364D+00 0.132D+01
 Coeff:      0.991D-06-0.197D-04-0.591D-04 0.421D-03-0.223D-03-0.589D-02
 Coeff:      0.529D-01-0.364D+00 0.132D+01
 Gap=     0.708 Goal=   None    Shift=    0.000
 RMSDP=5.03D-08 MaxDP=2.67D-07 DE=-1.52D-11 OVMax= 4.68D-07
 Cycle  10  Pass 1  IDiag  1:
 E= -76.0103780981895     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.13D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -76.0103780981895     IErMin=10 ErrMin= 1.13D-08
 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 1.90D-15 BMatP= 1.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-07 0.231D-05 0.616D-05-0.666D-04 0.177D-03 0.319D-03
 Coeff-Com: -0.751D-02 0.598D-01-0.270D+00 0.122D+01
 Coeff:     -0.386D-07 0.231D-05 0.616D-05-0.666D-04 0.177D-03 0.319D-03
 Coeff:     -0.751D-02 0.598D-01-0.270D+00 0.122D+01
 Gap=     0.708 Goal=   None    Shift=    0.000
 RMSDP=4.23D-09 MaxDP=2.13D-08 DE=-3.69D-13 OVMax= 3.95D-08
 SCF Done:  E(RHF) =  -76.0103780982     A.U. after   10 cycles
             Convg  =    0.4228D-08             -V/T =  2.0026
 KE= 7.581140726300D+01 PE=-1.988189748374D+02 EE= 3.782781125142D+01
 Leave Link  502 at Thu Nov 10 15:41:56 2011, MaxMem=  134217728 cpu:       4.1
 (Enter /usr/local/packages/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
 **********************************************************************
            Population analysis using the SCF density.
 **********************************************************************
 Orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -20.56122  -1.34081  -0.70445  -0.57157  -0.49793
 Alpha virt. eigenvalues --    0.21007   0.30336   1.01907   1.13148   1.16765
 Alpha virt. eigenvalues --    1.17058   1.37949   1.43583   2.01933   2.03485
 Alpha virt. eigenvalues --    2.06767   2.61853   2.94168   3.96814
          Condensed to atoms (all electrons):
              1          2          3
     1  O    8.335800   0.264663   0.264663
     2  H    0.264663   0.321694  -0.018919
     3  H    0.264663  -0.018919   0.321694
 Mulliken atomic charges:
              1
     1  O   -0.865125
     2  H    0.432563
     3  H    0.432563
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  O    0.000000
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=             18.9804
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -2.2363  Tot=              2.2363
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.2323   YY=             -4.1496   ZZ=             -5.9653
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.4499   YY=              1.6328   ZZ=             -0.1829
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -1.4552  XYY=              0.0000
  XXY=              0.0000  XXZ=             -0.3846  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -1.3869  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.2133 YYYY=             -5.5047 ZZZZ=             -6.0883 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.0469 XXZZ=             -1.9357 YYZZ=             -1.5878
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.169378224782D+00 E-N=-1.988189749484D+02  KE= 7.581140726300D+01
 Symmetry A1   KE= 6.773521173165D+01
 Symmetry A2   KE= 4.961855903551D-35
 Symmetry B1   KE= 4.555970125548D+00
 Symmetry B2   KE= 3.520225405804D+00
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Nov 10 15:42:01 2011, MaxMem=  134217728 cpu:       3.5
 (Enter /usr/local/packages/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Nov 10 15:42:05 2011, MaxMem=  134217728 cpu:       3.7
 (Enter /usr/local/packages/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Nov 10 15:42:09 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    2127 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           0 NGrid=           0.
 Petite list used in FoFCou.
 Leave Link  703 at Thu Nov 10 15:42:13 2011, MaxMem=  134217728 cpu:       3.7
 (Enter /usr/local/packages/g09/l716.exe)
 Dipole        =-7.19298983D-17 0.00000000D+00-8.79831050D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.015299341    0.000000000    0.011953155
      2        1          -0.002033028    0.000000000   -0.013165552
      3        1          -0.013266313    0.000000000    0.001212396
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015299341 RMS     0.009017746
 Leave Link  716 at Thu Nov 10 15:42:17 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l103.exe)
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.013165552 RMS     0.010958502
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10959D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.55473
           R2           0.00000   0.55473
           A1           0.00000   0.00000   0.16000
 ITU=  0
     Eigenvalues ---    0.16000   0.55473   0.55473
 RFO step:  Lambda=-7.08761364D-04 EMin= 1.60000000D-01
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.01536354 RMS(Int)=  0.00019974
 Iteration  2 RMS(Cart)=  0.00022357 RMS(Int)=  0.00000002
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 7.02D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81414  -0.01317   0.00000  -0.02370  -0.02370   1.79043
    R2        1.81414  -0.01317   0.00000  -0.02370  -0.02370   1.79043
    A1        1.81514   0.00369   0.00000   0.02295   0.02295   1.83809
         Item               Value     Threshold  Converged?
 Maximum Force            0.013166     0.000450     NO 
 RMS     Force            0.010959     0.000300     NO 
 Maximum Displacement     0.016209     0.001800     NO 
 RMS     Displacement     0.015380     0.001200     NO 
 Predicted change in Energy=-3.549665D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Leave Link  103 at Thu Nov 10 15:42:21 2011, MaxMem=  134217728 cpu:       1.0
 (Enter /usr/local/packages/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.008578    0.000000    0.006702
      2          1           0       -0.002294    0.000000    0.954096
      3          1           0        0.925200    0.000000   -0.233043
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.947457   0.000000
     3  H    0.947457   1.506501   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.114941
      2          1           0        0.000000    0.753250   -0.459766
      3          1           0        0.000000   -0.753250   -0.459766
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    854.7789727    441.8993036    291.3029698
 Leave Link  202 at Thu Nov 10 15:42:25 2011, MaxMem=  134217728 cpu:       0.9
 (Enter /usr/local/packages/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    10 symmetry adapted basis functions of A1  symmetry.
 There are     1 symmetry adapted basis functions of A2  symmetry.
 There are     3 symmetry adapted basis functions of B1  symmetry.
 There are     5 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    19 basis functions,    36 primitive gaussians,    19 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.2876418545 Hartrees.
 IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   50 NAOKFM=F Big=F
 Leave Link  301 at Thu Nov 10 15:42:29 2011, MaxMem=  134217728 cpu:       2.0
 (Enter /usr/local/packages/g09/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=    19 RedAO= T  NBF=    10     1     3     5
 NBsUse=    19 1.00D-06 NBFU=    10     1     3     5
 Leave Link  302 at Thu Nov 10 15:42:33 2011, MaxMem=  134217728 cpu:       3.7
 (Enter /usr/local/packages/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Nov 10 15:42:37 2011, MaxMem=  134217728 cpu:       1.6
 (Enter /usr/local/packages/g09/l401.exe)
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Thu Nov 10 15:42:41 2011, MaxMem=  134217728 cpu:       3.0
 (Enter /usr/local/packages/g09/l502.exe)
 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in canonical form, NReq=858166.
 IEnd=       20007 IEndB=       20007 NGot=   134217728 MDV=   134196651
 LenX=   134196651 LenY=   134195769
 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= -76.0105998426092    
 DIIS: error= 2.93D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.0105998426092     IErMin= 1 ErrMin= 2.93D-03
 ErrMax= 2.93D-03 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.17D-04
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.715 Goal=   None    Shift=    0.000
 GapD=    0.715 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.07D-04 MaxDP=4.48D-03              OVMax= 4.60D-03
 Cycle   2  Pass 1  IDiag  1:
 E= -76.0107241923732     Delta-E=       -0.000124349764 Rises=F Damp=F
 DIIS: error= 1.38D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.0107241923732     IErMin= 2 ErrMin= 1.38D-03
 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 1.17D-04
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
 Coeff-Com:  0.201D+00 0.799D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.199D+00 0.801D+00
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=1.64D-03 DE=-1.24D-04 OVMax= 1.33D-03
 Cycle   3  Pass 1  IDiag  1:
 E= -76.0107421697894     Delta-E=       -0.000017977416 Rises=F Damp=F
 DIIS: error= 4.19D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.0107421697894     IErMin= 3 ErrMin= 4.19D-04
 ErrMax= 4.19D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 2.40D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03
 Coeff-Com: -0.108D+00 0.646D-01 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.108D+00 0.643D-01 0.104D+01
 Gap=     0.712 Goal=   None    Shift=    0.000
 RMSDP=9.61D-05 MaxDP=4.93D-04 DE=-1.80D-05 OVMax= 1.00D-03
 Cycle   4  Pass 1  IDiag  1:
 E= -76.0107453352787     Delta-E=       -0.000003165489 Rises=F Damp=F
 DIIS: error= 8.30D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.0107453352787     IErMin= 4 ErrMin= 8.30D-05
 ErrMax= 8.30D-05 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 1.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-01-0.539D-01-0.261D+00 0.129D+01
 Coeff:      0.240D-01-0.539D-01-0.261D+00 0.129D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=2.87D-05 MaxDP=1.53D-04 DE=-3.17D-06 OVMax= 2.99D-04
 Cycle   5  Pass 1  IDiag  1:
 E= -76.0107455169351     Delta-E=       -0.000000181656 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.0107455169351     IErMin= 5 ErrMin= 1.55D-05
 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 7.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-02 0.126D-02-0.130D-01-0.175D+00 0.119D+01
 Coeff:      0.194D-02 0.126D-02-0.130D-01-0.175D+00 0.119D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=6.90D-06 MaxDP=3.62D-05 DE=-1.82D-07 OVMax= 6.75D-05
 Cycle   6  Pass 1  IDiag  1:
 E= -76.0107455246940     Delta-E=       -0.000000007759 Rises=F Damp=F
 DIIS: error= 3.59D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.0107455246940     IErMin= 6 ErrMin= 3.59D-06
 ErrMax= 3.59D-06 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 2.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-02 0.154D-02 0.151D-01 0.155D-01-0.433D+00 0.140D+01
 Coeff:     -0.162D-02 0.154D-02 0.151D-01 0.155D-01-0.433D+00 0.140D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=9.72D-06 DE=-7.76D-09 OVMax= 1.17D-05
 Cycle   7  Pass 1  IDiag  1:
 E= -76.0107455250179     Delta-E=       -0.000000000324 Rises=F Damp=F
 DIIS: error= 3.81D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -76.0107455250179     IErMin= 7 ErrMin= 3.81D-07
 ErrMax= 3.81D-07 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 1.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-03-0.473D-03-0.489D-02 0.666D-03 0.109D+00-0.441D+00
 Coeff-Com:  0.134D+01
 Coeff:      0.482D-03-0.473D-03-0.489D-02 0.666D-03 0.109D+00-0.441D+00
 Coeff:      0.134D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=9.16D-07 DE=-3.24D-10 OVMax= 1.22D-06
 Cycle   8  Pass 1  IDiag  1:
 E= -76.0107455250233     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.75D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -76.0107455250233     IErMin= 8 ErrMin= 5.75D-08
 ErrMax= 5.75D-08 EMaxC= 1.00D-01 BMatC= 4.80D-14 BMatP= 2.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-04 0.433D-04 0.687D-03-0.332D-03-0.138D-01 0.617D-01
 Coeff-Com: -0.289D+00 0.124D+01
 Coeff:     -0.617D-04 0.433D-04 0.687D-03-0.332D-03-0.138D-01 0.617D-01
 Coeff:     -0.289D+00 0.124D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=1.13D-07 DE=-5.41D-12 OVMax= 1.62D-07
 Cycle   9  Pass 1  IDiag  1:
 E= -76.0107455250234     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 8.09D-09 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -76.0107455250234     IErMin= 9 ErrMin= 8.09D-09
 ErrMax= 8.09D-09 EMaxC= 1.00D-01 BMatC= 8.11D-16 BMatP= 4.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04-0.894D-05-0.150D-03 0.126D-03 0.268D-02-0.133D-01
 Coeff-Com:  0.730D-01-0.410D+00 0.135D+01
 Coeff:      0.129D-04-0.894D-05-0.150D-03 0.126D-03 0.268D-02-0.133D-01
 Coeff:      0.730D-01-0.410D+00 0.135D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=3.98D-09 MaxDP=1.79D-08 DE=-7.11D-14 OVMax= 3.25D-08
 SCF Done:  E(RHF) =  -76.0107455250     A.U. after    9 cycles
             Convg  =    0.3980D-08             -V/T =  2.0020
 KE= 7.585943163041D+01 PE=-1.990811963073D+02 EE= 3.792337729742D+01
 Leave Link  502 at Thu Nov 10 15:42:45 2011, MaxMem=  134217728 cpu:       2.6
 (Enter /usr/local/packages/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Nov 10 15:42:50 2011, MaxMem=  134217728 cpu:       3.8
 (Enter /usr/local/packages/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Nov 10 15:42:54 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    2127 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           0 NGrid=           0.
 Petite list used in FoFCou.
 Leave Link  703 at Thu Nov 10 15:42:58 2011, MaxMem=  134217728 cpu:       3.8
 (Enter /usr/local/packages/g09/l716.exe)
 Dipole        =-7.17446388D-17 2.22044605D-16-8.66438752D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000485770    0.000000000    0.000379525
      2        1          -0.000336427    0.000000000   -0.000070034
      3        1          -0.000149343    0.000000000   -0.000309491
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000485770 RMS     0.000261659
 Leave Link  716 at Thu Nov 10 15:43:02 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l103.exe)
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000603750 RMS     0.000352737
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .35274D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -3.67D-04 DEPred=-3.55D-04 R= 1.04D+00
 SS=  1.41D+00  RLast= 4.06D-02 DXNew= 5.0454D-01 1.2187D-01
 Trust test= 1.04D+00 RLast= 4.06D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.55845
           R2           0.00372   0.55845
           A1           0.00983   0.00983   0.15470
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.15422   0.55473   0.56264
 RFO step:  Lambda=-1.93112120D-06 EMin= 1.54224666D-01
 Quartic linear search produced a step of  0.02360.
 Iteration  1 RMS(Cart)=  0.00209313 RMS(Int)=  0.00000274
 Iteration  2 RMS(Cart)=  0.00000246 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.62D-15 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.79043  -0.00007  -0.00056   0.00039  -0.00017   1.79027
    R2        1.79043  -0.00007  -0.00056   0.00039  -0.00017   1.79027
    A1        1.83809   0.00060   0.00054   0.00332   0.00386   1.84196
         Item               Value     Threshold  Converged?
 Maximum Force            0.000604     0.000450     NO 
 RMS     Force            0.000353     0.000300     NO 
 Maximum Displacement     0.002132     0.001800     NO 
 RMS     Displacement     0.002092     0.001200     NO 
 Predicted change in Energy=-1.197162D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Leave Link  103 at Thu Nov 10 15:43:06 2011, MaxMem=  134217728 cpu:       0.9
 (Enter /usr/local/packages/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.009371    0.000000    0.007321
      2          1           0       -0.003330    0.000000    0.954604
      3          1           0        0.925443    0.000000   -0.234171
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.947368   0.000000
     3  H    0.947368   1.508577   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.114639
      2          1           0        0.000000    0.754289   -0.458558
      3          1           0        0.000000   -0.754289   -0.458558
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    859.2896352    440.6837508    291.2944092
 Leave Link  202 at Thu Nov 10 15:43:10 2011, MaxMem=  134217728 cpu:       0.9
 (Enter /usr/local/packages/g09/l301.exe)
 Standard basis: 6-31G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    10 symmetry adapted basis functions of A1  symmetry.
 There are     1 symmetry adapted basis functions of A2  symmetry.
 There are     3 symmetry adapted basis functions of B1  symmetry.
 There are     5 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    19 basis functions,    36 primitive gaussians,    19 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.2879984355 Hartrees.
 IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   50 NAOKFM=F Big=F
 Leave Link  301 at Thu Nov 10 15:43:14 2011, MaxMem=  134217728 cpu:       2.1
 (Enter /usr/local/packages/g09/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=    19 RedAO= T  NBF=    10     1     3     5
 NBsUse=    19 1.00D-06 NBFU=    10     1     3     5
 Leave Link  302 at Thu Nov 10 15:43:18 2011, MaxMem=  134217728 cpu:       3.7
 (Enter /usr/local/packages/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Nov 10 15:43:22 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l401.exe)
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Thu Nov 10 15:43:26 2011, MaxMem=  134217728 cpu:       3.0
 (Enter /usr/local/packages/g09/l502.exe)
 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in canonical form, NReq=858166.
 IEnd=       20007 IEndB=       20007 NGot=   134217728 MDV=   134196651
 LenX=   134196651 LenY=   134195769
 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= -76.0107459401999    
 DIIS: error= 1.49D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.0107459401999     IErMin= 1 ErrMin= 1.49D-04
 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 4.77D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=3.60D-05 MaxDP=2.11D-04              OVMax= 2.39D-04
 Cycle   2  Pass 1  IDiag  1:
 E= -76.0107464343717     Delta-E=       -0.000000494172 Rises=F Damp=F
 DIIS: error= 3.24D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.0107464343717     IErMin= 2 ErrMin= 3.24D-05
 ErrMax= 3.24D-05 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 4.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D+00 0.111D+01
 Coeff:     -0.113D+00 0.111D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=9.31D-06 MaxDP=5.80D-05 DE=-4.94D-07 OVMax= 7.73D-05
 Cycle   3  Pass 1  IDiag  1:
 E= -76.0107464645200     Delta-E=       -0.000000030148 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.0107464645200     IErMin= 3 ErrMin= 1.28D-05
 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.508D-01 0.189D+00 0.862D+00
 Coeff:     -0.508D-01 0.189D+00 0.862D+00
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=2.82D-06 MaxDP=1.84D-05 DE=-3.01D-08 OVMax= 2.83D-05
 Cycle   4  Pass 1  IDiag  1:
 E= -76.0107464674474     Delta-E=       -0.000000002927 Rises=F Damp=F
 DIIS: error= 5.39D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.0107464674474     IErMin= 4 ErrMin= 5.39D-06
 ErrMax= 5.39D-06 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 2.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-02-0.833D-01 0.147D+00 0.934D+00
 Coeff:      0.271D-02-0.833D-01 0.147D+00 0.934D+00
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=6.77D-06 DE=-2.93D-09 OVMax= 1.03D-05
 Cycle   5  Pass 1  IDiag  1:
 E= -76.0107464678826     Delta-E=       -0.000000000435 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.0107464678826     IErMin= 5 ErrMin= 1.22D-06
 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-02 0.250D-02-0.831D-01-0.250D+00 0.133D+01
 Coeff:      0.367D-02 0.250D-02-0.831D-01-0.250D+00 0.133D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=5.09D-07 MaxDP=2.62D-06 DE=-4.35D-10 OVMax= 5.46D-06
 Cycle   6  Pass 1  IDiag  1:
 E= -76.0107464679277     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.0107464679277     IErMin= 6 ErrMin= 2.49D-07
 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-02 0.146D-02 0.244D-01 0.543D-01-0.463D+00 0.138D+01
 Coeff:     -0.134D-02 0.146D-02 0.244D-01 0.543D-01-0.463D+00 0.138D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=9.67D-08 MaxDP=5.75D-07 DE=-4.50D-11 OVMax= 8.98D-07
 Cycle   7  Pass 1  IDiag  1:
 E= -76.0107464679290     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -76.0107464679290     IErMin= 7 ErrMin= 2.47D-08
 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 9.81D-15 BMatP= 4.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-03-0.388D-03-0.724D-02-0.132D-01 0.135D+00-0.477D+00
 Coeff-Com:  0.136D+01
 Coeff:      0.367D-03-0.388D-03-0.724D-02-0.132D-01 0.135D+00-0.477D+00
 Coeff:      0.136D+01
 Gap=     0.711 Goal=   None    Shift=    0.000
 RMSDP=7.78D-09 MaxDP=5.99D-08 DE=-1.34D-12 OVMax= 7.44D-08
 SCF Done:  E(RHF) =  -76.0107464679     A.U. after    7 cycles
             Convg  =    0.7783D-08             -V/T =  2.0020
 KE= 7.585938587911D+01 PE=-1.990825747710D+02 EE= 3.792444398850D+01
 Leave Link  502 at Thu Nov 10 15:43:30 2011, MaxMem=  134217728 cpu:       2.6
 (Enter /usr/local/packages/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Thu Nov 10 15:43:34 2011, MaxMem=  134217728 cpu:       3.8
 (Enter /usr/local/packages/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Nov 10 15:43:38 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    2127 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           0 NGrid=           0.
 Petite list used in FoFCou.
 Leave Link  703 at Thu Nov 10 15:43:42 2011, MaxMem=  134217728 cpu:       3.7
 (Enter /usr/local/packages/g09/l716.exe)
 Dipole        =-7.18731827D-17-6.66133815D-16-8.64874062D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000018509    0.000000000   -0.000014461
      2        1           0.000072239    0.000000000   -0.000073386
      3        1          -0.000053730    0.000000000    0.000087846
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000087846 RMS     0.000049170
 Leave Link  716 at Thu Nov 10 15:43:46 2011, MaxMem=  134217728 cpu:       1.5
 (Enter /usr/local/packages/g09/l103.exe)
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000127553 RMS     0.000095438
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95438D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    1    2    3
 DE= -9.43D-07 DEPred=-1.20D-06 R= 7.88D-01
 SS=  1.41D+00  RLast= 3.87D-03 DXNew= 5.0454D-01 1.1615D-02
 Trust test= 7.88D-01 RLast= 3.87D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.55421
           R2          -0.00053   0.55421
           A1           0.02623   0.02623   0.19152
 ITU=  1  1  0
     Eigenvalues ---    0.18776   0.55473   0.55744
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-4.96964572D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    0.83427    0.16573
 Iteration  1 RMS(Cart)=  0.00039526 RMS(Int)=  0.00000008
 Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.04D-15 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        1.79027  -0.00007   0.00003  -0.00013  -0.00010   1.79016
    R2        1.79027  -0.00007   0.00003  -0.00013  -0.00010   1.79016
    A1        1.84196  -0.00013  -0.00064   0.00000  -0.00064   1.84132
         Item               Value     Threshold  Converged?
 Maximum Force            0.000128     0.000450     YES
 RMS     Force            0.000095     0.000300     YES
 Maximum Displacement     0.000418     0.001800     YES
 RMS     Displacement     0.000395     0.001200     YES
 Predicted change in Energy=-4.839477D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9474         -DE/DX =   -0.0001              !
 ! R2    R(1,3)                  0.9474         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              105.5363         -DE/DX =   -0.0001              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Largest change from initial coordinates is atom    2       0.014 Angstoms.
 Leave Link  103 at Thu Nov 10 15:43:50 2011, MaxMem=  134217728 cpu:       1.0
 (Enter /usr/local/packages/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.009371    0.000000    0.007321
      2          1           0       -0.003330    0.000000    0.954604
      3          1           0        0.925443    0.000000   -0.234171
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.947368   0.000000
     3  H    0.947368   1.508577   0.000000
 Stoichiometry    H2O
 Framework group  C2V[C2(O),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.114639
      2          1           0        0.000000    0.754289   -0.458558
      3          1           0        0.000000   -0.754289   -0.458558
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    859.2896352    440.6837508    291.2944092
 Leave Link  202 at Thu Nov 10 15:43:54 2011, MaxMem=  134217728 cpu:       0.9
 (Enter /usr/local/packages/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
 **********************************************************************
            Population analysis using the SCF density.
 **********************************************************************
 Orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -20.55786  -1.34607  -0.71431  -0.57071  -0.49819
 Alpha virt. eigenvalues --    0.21302   0.30686   1.03185   1.13335   1.16804
 Alpha virt. eigenvalues --    1.17827   1.38513   1.43107   2.02069   2.03056
 Alpha virt. eigenvalues --    2.06729   2.63561   2.96573   3.97775
          Condensed to atoms (all electrons):
              1          2          3
     1  O    8.332995   0.267916   0.267916
     2  H    0.267916   0.316133  -0.018461
     3  H    0.267916  -0.018461   0.316133
 Mulliken atomic charges:
              1
     1  O   -0.868826
     2  H    0.434413
     3  H    0.434413
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  O    0.000000
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=             18.8115
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -2.1983  Tot=              2.1983
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.2058   YY=             -4.1038   ZZ=             -6.0020
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.4353   YY=              1.6668   ZZ=             -0.2315
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -1.4295  XYY=              0.0000
  XXY=              0.0000  XXZ=             -0.3871  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -1.3550  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -5.1842 YYYY=             -5.3625 ZZZZ=             -5.9891 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.0171 XXZZ=             -1.9085 YYZZ=             -1.5812
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.287998435491D+00 E-N=-1.990825748651D+02  KE= 7.585938587911D+01
 Symmetry A1   KE= 6.776049862778D+01
 Symmetry A2   KE= 6.079218681930D-35
 Symmetry B1   KE= 4.551555532975D+00
 Symmetry B2   KE= 3.547331718357D+00
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Nov 10 15:43:58 2011, MaxMem=  134217728 cpu:       3.6
 (Enter /usr/local/packages/g09/l9999.exe)
 B after Tr=     0.176025    0.000000    0.137526
         Rot=   -0.309975    0.635543   -0.635543   -0.309975 Ang= 216.12 deg.
 Final structure in terms of initial Z-matrix:
 O
 H,1,R
 H,1,R,2,A
      Variables:
 R=0.94736796
 A=105.53632635
 1\1\GINC-BL1\FOpt\RHF\6-31G(d)\H2O1\NIGRA\10-Nov-2011\0\\#p RHF/6-31G*
  OPT\\Gaussian example: geometry optimization of water\\0,1\O,0.009371
 0082,0.,0.007321434\H,-0.0033299514,0.,0.9546042546\H,0.9254428404,0.,
 -0.2341707084\\Version=EM64L-G09RevB.01\State=1-A1\HF=-76.0107465\RMSD
 =7.783e-09\RMSF=4.917e-05\Dipole=0.6815301,0.,0.5324696\Quadrupole=0.3
 628444,-1.0671061,0.7042617,0.,-0.684675,0.\PG=C02V [C2(O1),SGV(H2)]\\
 @
 IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM
 BUT THEY COME WITH THE TOMATO.
 Job cpu time:  0 days  0 hours  3 minutes 39.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Nov 10 15:44:02 2011.