 Entering Link 1 = d:\Gaussian\G03W\l1.exe PID=      1776.
  
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                  All Rights Reserved.
  
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 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 03, Revision B.03,
 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.03 4-May-2003
                  30-Jul-2010 
 *********************************************
 ----------------------------------------------------------------------
 #P RB3LYP/6-311G(d,p) SCF(TIGHT) gfinput POP(NBO, MK) OPT(MODREDUNDANT
 )
 ----------------------------------------------------------------------
 1/14=-1,18=120,26=3,38=1/1,3;
 2/9=110,17=6,18=5,40=1/2;
 3/5=4,6=6,7=101,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3;
 4/7=1/1;
 5/5=2,32=2,38=5/2;
 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1/1,2,7;
 7//1,2,3,16;
 1/14=-1,18=20/3(1);
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3;
 4/5=5,7=1,16=3/1;
 5/5=2,32=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1/1,2,7;
 99/9=1/99;
 Leave Link    1 at Fri Jul 30 15:44:45 2010, MaxMem=          0 cpu:       1.0
 (Enter d:\Gaussian\G03W\l101.exe)
 ------------
 H2O
 ------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 8                     0.       -0.05402   0. 
 1                     0.836     0.42865   0. 
 1                    -0.836     0.42865   0. 
 
 The following ModRedundant input section has been read:
 A    2    1    3 S  20 -2.000                                                 
                    Isotopes and Nuclear Properties:

  Atom         1           2           3
 IAtWgt=          16           1           1
 AtmWgt=  15.9949146   1.0078250   1.0078250
 IAtSpn=           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000
 AtQMom=   0.0000000   0.0000000   0.0000000
 AtGFac=   0.0000000   2.7928460   2.7928460
 Leave Link  101 at Fri Jul 30 15:44:46 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9653         estimate D2E/DX2                !
 ! R2    R(1,3)                  0.9653         estimate D2E/DX2                !
 ! A1    A(2,1,3)              120.0            Scan                            !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of optimizations in scan=  21
 Number of steps in this run=  20 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:44:47 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.054017    0.000000
    2          1             0        0.835999    0.428647    0.000000
    3          1             0       -0.835999    0.428647    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.965329   0.000000
     3  H    0.965329   1.671999   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    0.096533
    2          1             0        0.000000    0.835999   -0.386132
    3          1             0        0.000000   -0.835999   -0.386132
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   1211.8721657    358.7485490    276.8060914
 Leave Link  202 at Fri Jul 30 15:44:48 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 AO basis set in the form of general basis input:
  1 0
 S   6 1.00       0.000000000000
      0.8588500000D+04  0.1895150083D-02
      0.1297230000D+04  0.1438590063D-01
      0.2992960000D+03  0.7073200310D-01
      0.8737710000D+02  0.2400010105D+00
      0.2567890000D+02  0.5947970261D+00
      0.3740040000D+01  0.2808020123D+00
 SP   3 1.00       0.000000000000
      0.4211750000D+02  0.1138890124D+00  0.3651139738D-01
      0.9628370000D+01  0.9208111006D+00  0.2371529830D+00
      0.2853320000D+01 -0.3274470358D-02  0.8197019412D+00
 SP   1 1.00       0.000000000000
      0.9056610000D+00  0.1000000000D+01  0.1000000000D+01
 SP   1 1.00       0.000000000000
      0.2556110000D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.1292000000D+01  0.1000000000D+01
 ****
  2 0
 S   3 1.00       0.000000000000
      0.3386500000D+02  0.2549381454D-01
      0.5094790000D+01  0.1903731086D+00
      0.1158790000D+01  0.8521614860D+00
 S   1 1.00       0.000000000000
      0.3258400000D+00  0.1000000000D+01
 S   1 1.00       0.000000000000
      0.1027410000D+00  0.1000000000D+01
 P   1 1.00       0.000000000000
      0.7500000000D+00  0.1000000000D+01
 ****
  3 0
 S   3 1.00       0.000000000000
      0.3386500000D+02  0.2549381454D-01
      0.5094790000D+01  0.1903731086D+00
      0.1158790000D+01  0.8521614860D+00
 S   1 1.00       0.000000000000
      0.3258400000D+00  0.1000000000D+01
 S   1 1.00       0.000000000000
      0.1027410000D+00  0.1000000000D+01
 P   1 1.00       0.000000000000
      0.7500000000D+00  0.1000000000D+01
 ****

 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0874267695 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:44:48 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:44:50 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:44:51 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l401.exe)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4937344980807    
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2)
                 (A1) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:44:52 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.3432930266093    
 DIIS: error= 9.40D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.3432930266093     IErMin= 1 ErrMin= 9.40D-02
 ErrMax= 9.40D-02 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 1.54D-01
 IDIUse=3 WtCom= 5.97D-02 WtEn= 9.40D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.155 Goal=   None    Shift=    0.000
 GapD=    0.155 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.51D-02 MaxDP=1.61D-01              OVMax= 2.12D-01

 Cycle   2  Pass 0  IDiag  1:
 E= -76.3751608166161     Delta-E=       -0.031867790007 Rises=F Damp=T
 DIIS: error= 2.40D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.3751608166161     IErMin= 2 ErrMin= 2.40D-02
 ErrMax= 2.40D-02 EMaxC= 1.00D-01 BMatC= 8.37D-03 BMatP= 1.54D-01
 IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01
 Coeff-Com:  0.178D+00 0.822D+00
 Coeff-En:   0.318D+00 0.682D+00
 Coeff:      0.212D+00 0.788D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.05D-03 MaxDP=2.95D-02 DE=-3.19D-02 OVMax= 1.30D-01

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4414612131401     Delta-E=       -0.066300396524 Rises=F Damp=F
 DIIS: error= 3.34D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4414612131401     IErMin= 3 ErrMin= 3.34D-03
 ErrMax= 3.34D-03 EMaxC= 1.00D-01 BMatC= 2.34D-04 BMatP= 8.37D-03
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02
 Coeff-Com:  0.462D-01 0.715D-01 0.882D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.447D-01 0.692D-01 0.886D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=2.29D-04 MaxDP=2.78D-03 DE=-6.63D-02 OVMax= 3.08D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4415889861947     Delta-E=       -0.000127773055 Rises=F Damp=F
 DIIS: error= 2.68D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4415889861947     IErMin= 4 ErrMin= 2.68D-04
 ErrMax= 2.68D-04 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 2.34D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03
 Coeff-Com:  0.204D-02-0.126D-01 0.123D+00 0.887D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.204D-02-0.126D-01 0.123D+00 0.888D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=1.28D-04 DE=-1.28D-04 OVMax= 3.32D-04

 Cycle   5  Pass 0  IDiag  1:
 E= -76.4415899080165     Delta-E=       -0.000000921822 Rises=F Damp=F
 DIIS: error= 8.20D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4415899080165     IErMin= 5 ErrMin= 8.20D-05
 ErrMax= 8.20D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.697D-03-0.222D-02 0.103D-01 0.774D-01 0.914D+00
 Coeff:      0.697D-03-0.222D-02 0.103D-01 0.774D-01 0.914D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=6.03D-06 MaxDP=6.91D-05 DE=-9.22D-07 OVMax= 9.53D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -76.4415927876049     Delta-E=       -0.000002879588 Rises=F Damp=F
 DIIS: error= 9.10D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4415927876049     IErMin= 1 ErrMin= 9.10D-06
 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 7.27D-10 BMatP= 7.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=6.03D-06 MaxDP=6.91D-05 DE=-2.88D-06 OVMax= 8.56D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4415927877334     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 2.94D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4415927877334     IErMin= 2 ErrMin= 2.94D-06
 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 7.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D+00 0.757D+00
 Coeff:      0.243D+00 0.757D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=3.41D-07 MaxDP=3.86D-06 DE=-1.29D-10 OVMax= 5.13D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4415927877630     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 2.62D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4415927877630     IErMin= 3 ErrMin= 2.62D-06
 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-02 0.456D+00 0.545D+00
 Coeff:     -0.116D-02 0.456D+00 0.545D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=1.88D-06 DE=-2.96D-11 OVMax= 2.31D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -76.4415927878331     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 7.10D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4415927878331     IErMin= 4 ErrMin= 7.10D-08
 ErrMax= 7.10D-08 EMaxC= 1.00D-01 BMatC= 8.29D-14 BMatP= 1.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-02 0.788D-01 0.105D+00 0.818D+00
 Coeff:     -0.193D-02 0.788D-01 0.105D+00 0.818D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=4.75D-09 MaxDP=2.99D-08 DE=-7.02D-11 OVMax= 8.29D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4415927878     A.U. after    9 cycles
             Convg  =    0.4748D-08             -V/T =  2.0021
             S**2   =   0.0000
 KE= 7.627995882277D+01 PE=-1.993699317926D+02 EE= 3.756095341246D+01
 Leave Link  502 at Fri Jul 30 15:44:55 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2)
                 (A1) (B1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -19.09360  -0.98850  -0.54479  -0.34483  -0.29394
 Alpha virt. eigenvalues --    0.02968   0.10333   0.37330   0.41145   0.75997
 Alpha virt. eigenvalues --    0.76749   0.85389   1.06238   1.22806   1.45037
 Alpha virt. eigenvalues --    1.53190   1.55431   1.98398   2.00095   2.38845
 Alpha virt. eigenvalues --    2.43443   3.03126   3.20840   3.21130   3.72321
 Alpha virt. eigenvalues --    3.73900   4.77036   5.07313   5.69989  49.85365
          Condensed to atoms (all electrons):
              1          2          3
     1  O    7.879159   0.325062   0.325062
     2  H    0.325062   0.443687  -0.033391
     3  H    0.325062  -0.033391   0.443687
 Mulliken atomic charges:
              1
     1  O   -0.529283
     2  H    0.264642
     3  H    0.264642
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  O    0.000000
     2  H    0.000000
     3  H    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    19.1930
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=    -1.8145  Tot=     1.8145
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -7.2243   YY=    -3.6210   ZZ=    -6.4658
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -1.4540   YY=     2.1494   ZZ=    -0.6954
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -0.9230  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.2624  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -1.2399  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=    -5.3536 YYYY=    -5.6150 ZZZZ=    -6.1627 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -2.2581 XXZZ=    -1.9445 YYZZ=    -1.8683
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 9.087426769504D+00 E-N=-1.993699312141D+02  KE= 7.627995882277D+01
 Symmetry A1   KE= 6.807881176430D+01
 Symmetry A2   KE= 1.047108960756D-34
 Symmetry B1   KE= 4.648466145940D+00
 Symmetry B2   KE= 3.552680912533D+00
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul 30 15:44:56 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l602.exe)
 Merz-Kollman atomic radii used.

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

            Electrostatic Properties Using The SCF Density

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

       Atomic Center    1 is at   0.000000  0.000000  0.096533
       Atomic Center    2 is at   0.000000  0.835999 -0.386132
       Atomic Center    3 is at   0.000000 -0.835999 -0.386132
     305 points will be used for fitting atomic charges
 Fitting point charges to eletrostatic potential
 Charges from ESP fit, RMS=   0.00271 RRMS=   0.13222:
 Charge=   0.00000 Dipole=     0.0000     0.0000    -1.8829 Tot=     1.8829
              1
     1  O   -0.812168
     2  H    0.406084
     3  H    0.406084
 -----------------------------------------------------------------

              Electrostatic Properties (Atomic Units)

 -----------------------------------------------------------------
    Center     Electric         -------- Electric Field --------
               Potential          X             Y             Z
 -----------------------------------------------------------------
    1 Atom    -22.397805
    2 Atom     -1.006320
    3 Atom     -1.006320
 -----------------------------------------------------------------
 Leave Link  602 at Fri Jul 30 15:44:56 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l607.exe)
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: 2BrNitroBenz                                                    

 Storage needed:      2904 in NPA,      3717 in NBO (   6291416 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    O    1  S      Cor( 1S)     1.99982     -18.89664
     2    O    1  S      Val( 2S)     1.72192      -0.91137
     3    O    1  S      Ryd( 3S)     0.00094       1.14072
     4    O    1  S      Ryd( 4S)     0.00000      49.70228
     5    O    1  px     Val( 2p)     1.99530      -0.28979
     6    O    1  px     Ryd( 3p)     0.00081       0.78369
     7    O    1  px     Ryd( 4p)     0.00000       4.75148
     8    O    1  py     Val( 2p)     1.42964      -0.26050
     9    O    1  py     Ryd( 3p)     0.00239       0.78262
    10    O    1  py     Ryd( 4p)     0.00000       5.35292
    11    O    1  pz     Val( 2p)     1.76303      -0.28114
    12    O    1  pz     Ryd( 3p)     0.00035       0.79379
    13    O    1  pz     Ryd( 4p)     0.00005       4.92729
    14    O    1  dxy    Ryd( 3d)     0.00000       3.04319
    15    O    1  dxz    Ryd( 3d)     0.00085       2.93016
    16    O    1  dyz    Ryd( 3d)     0.00146       3.62060
    17    O    1  dx2y2  Ryd( 3d)     0.00087       3.42925
    18    O    1  dz2    Ryd( 3d)     0.00086       3.03337

    19    H    2  S      Val( 1S)     0.53468       0.10221
    20    H    2  S      Ryd( 2S)     0.00288       0.54939
    21    H    2  S      Ryd( 3S)     0.00011       1.83381
    22    H    2  px     Ryd( 2p)     0.00152       1.51240
    23    H    2  py     Ryd( 2p)     0.00046       2.34962
    24    H    2  pz     Ryd( 2p)     0.00120       1.81584

    25    H    3  S      Val( 1S)     0.53468       0.10221
    26    H    3  S      Ryd( 2S)     0.00288       0.54939
    27    H    3  S      Ryd( 3S)     0.00011       1.83381
    28    H    3  px     Ryd( 2p)     0.00152       1.51240
    29    H    3  py     Ryd( 2p)     0.00046       2.34962
    30    H    3  pz     Ryd( 2p)     0.00120       1.81584


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      O    1   -0.91829      1.99982     6.90990    0.00857     8.91829
      H    2    0.45915      0.00000     0.53468    0.00617     0.54085
      H    3    0.45915      0.00000     0.53468    0.00617     0.54085
 =======================================================================
   * Total *    0.00000      1.99982     7.97926    0.02092    10.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       1.99982 ( 99.9911% of   2)
   Valence                    7.97926 ( 99.7408% of   8)
   Natural Minimal Basis      9.97908 ( 99.7908% of  10)
   Natural Rydberg Basis      0.02092 (  0.2092% of  10)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      O    1      [core]2S( 1.72)2p( 5.19)
      H    2            1S( 0.53)
      H    3            1S( 0.53)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     9.98743   0.01257      1   2   0   2     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      1.99982 ( 99.991% of   2)
   Valence Lewis             7.98760 ( 99.845% of   8)
  ==================       ============================
   Total Lewis               9.98743 ( 99.874% of  10)
  -----------------------------------------------------
   Valence non-Lewis         0.00118 (  0.012% of  10)
   Rydberg non-Lewis         0.01139 (  0.114% of  10)
  ==================       ============================
   Total non-Lewis           0.01257 (  0.126% of  10)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99846) BD ( 1) O   1 - H   2  
                ( 73.24%)   0.8558* O   1 s( 27.09%)p 2.69( 72.83%)d 0.00(  0.08%)
                                            0.0000  0.5203  0.0129  0.0000  0.0000
                                            0.0000  0.0000  0.7062 -0.0289 -0.0007
                                           -0.4783  0.0007 -0.0030  0.0000  0.0000
                                           -0.0226 -0.0162  0.0080
                ( 26.76%)   0.5173* H   2 s( 99.91%)p 0.00(  0.09%)
                                            0.9996 -0.0022 -0.0004  0.0000 -0.0284
                                            0.0089
     2. (1.99846) BD ( 1) O   1 - H   3  
                ( 73.24%)   0.8558* O   1 s( 27.09%)p 2.69( 72.83%)d 0.00(  0.08%)
                                            0.0000  0.5203  0.0129  0.0000  0.0000
                                            0.0000  0.0000 -0.7062  0.0289  0.0007
                                           -0.4783  0.0007 -0.0030  0.0000  0.0000
                                            0.0226 -0.0162  0.0080
                ( 26.76%)   0.5173* H   3 s( 99.91%)p 0.00(  0.09%)
                                            0.9996 -0.0022 -0.0004  0.0000  0.0284
                                            0.0089
     3. (1.99982) CR ( 1) O   1           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000
     4. (1.99696) LP ( 1) O   1           s(  0.00%)p 1.00( 99.96%)d 0.00(  0.04%)
                                            0.0000  0.0000  0.0000  0.0000  0.9996
                                            0.0202  0.0009  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0206
                                            0.0000  0.0000  0.0000
     5. (1.99371) LP ( 2) O   1           s( 45.82%)p 1.18( 54.15%)d 0.00(  0.04%)
                                            0.0001  0.6767 -0.0149  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.7357  0.0131 -0.0033  0.0000  0.0000
                                            0.0000 -0.0064 -0.0183
     6. (0.00000) RY*( 1) O   1           s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
     7. (0.00000) RY*( 2) O   1           s(100.00%)
     8. (0.00000) RY*( 3) O   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
     9. (0.00000) RY*( 4) O   1           s(  0.00%)p 1.00(100.00%)
    10. (0.00000) RY*( 5) O   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    11. (0.00000) RY*( 6) O   1           s(  0.00%)p 1.00(100.00%)
    12. (0.00000) RY*( 7) O   1           s(  0.01%)p 1.00( 99.99%)d 0.00(  0.00%)
    13. (0.00000) RY*( 8) O   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    14. (0.00000) RY*( 9) O   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    15. (0.00000) RY*(10) O   1           s(  0.00%)p 1.00(  0.04%)d99.99( 99.96%)
    16. (0.00000) RY*(11) O   1           s(  0.00%)p 1.00(  0.10%)d99.99( 99.90%)
    17. (0.00001) RY*(12) O   1           s(  0.04%)p 0.26(  0.01%)d99.99( 99.94%)
    18. (0.00000) RY*(13) O   1           s(  0.00%)p 1.00(  0.04%)d99.99( 99.95%)
    19. (0.00346) RY*( 1) H   2           s( 79.74%)p 0.25( 20.26%)
                                            0.0037  0.8927 -0.0235  0.0000 -0.0782
                                           -0.4432
    20. (0.00152) RY*( 2) H   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000
    21. (0.00065) RY*( 3) H   2           s( 26.96%)p 2.71( 73.04%)
                                           -0.0039  0.4372  0.2800  0.0000  0.0897
                                            0.8499
    22. (0.00007) RY*( 4) H   2           s( 87.11%)p 0.15( 12.89%)
    23. (0.00000) RY*( 5) H   2           s(  6.27%)p14.95( 93.73%)
    24. (0.00346) RY*( 1) H   3           s( 79.74%)p 0.25( 20.26%)
                                            0.0037  0.8927 -0.0235  0.0000  0.0782
                                           -0.4432
    25. (0.00152) RY*( 2) H   3           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000
    26. (0.00065) RY*( 3) H   3           s( 26.96%)p 2.71( 73.04%)
                                           -0.0039  0.4372  0.2800  0.0000 -0.0897
                                            0.8499
    27. (0.00007) RY*( 4) H   3           s( 87.11%)p 0.15( 12.89%)
    28. (0.00000) RY*( 5) H   3           s(  6.27%)p14.95( 93.73%)
    29. (0.00059) BD*( 1) O   1 - H   2  
                ( 26.76%)   0.5173* O   1 s( 27.09%)p 2.69( 72.83%)d 0.00(  0.08%)
                                            0.0000 -0.5203 -0.0129  0.0000  0.0000
                                            0.0000  0.0000 -0.7062  0.0289  0.0007
                                            0.4783 -0.0007  0.0030  0.0000  0.0000
                                            0.0226  0.0162 -0.0080
                ( 73.24%)  -0.8558* H   2 s( 99.91%)p 0.00(  0.09%)
                                           -0.9996  0.0022  0.0004  0.0000  0.0284
                                           -0.0089
    30. (0.00059) BD*( 1) O   1 - H   3  
                ( 26.76%)   0.5173* O   1 s( 27.09%)p 2.69( 72.83%)d 0.00(  0.08%)
                                            0.0000 -0.5203 -0.0129  0.0000  0.0000
                                            0.0000  0.0000  0.7062 -0.0289 -0.0007
                                            0.4783 -0.0007  0.0030  0.0000  0.0000
                                           -0.0226  0.0162 -0.0080
                ( 73.24%)  -0.8558* H   3 s( 99.91%)p 0.00(  0.09%)
                                           -0.9996  0.0022  0.0004  0.0000 -0.0284
                                           -0.0089


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                              Line of Centers        Hybrid 1              Hybrid 2
                              ---------------  -------------------   ------------------
              NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ======================================================================================
   1. BD (   1) O   1 - H   2   120.0   90.0   125.4   90.0   5.4      --     --    --
   2. BD (   1) O   1 - H   3   120.0  270.0   125.4  270.0   5.4      --     --    --
   4. LP (   1) O   1             --     --     90.0    0.0   --       --     --    --
   5. LP (   2) O   1             --     --      0.0    0.0   --       --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) O   1 - H   2        / 26. RY*(   3) H   3                    0.86    2.43    0.041
   2. BD (   1) O   1 - H   3        / 21. RY*(   3) H   2                    0.86    2.43    0.041
   3. CR (   1) O   1                / 22. RY*(   4) H   2                    0.82   20.55    0.116
   3. CR (   1) O   1                / 27. RY*(   4) H   3                    0.82   20.55    0.116
   4. LP (   1) O   1                / 20. RY*(   2) H   2                    1.96    1.80    0.053
   4. LP (   1) O   1                / 25. RY*(   2) H   3                    1.96    1.80    0.053
   5. LP (   2) O   1                / 19. RY*(   1) H   2                    2.41    1.29    0.050
   5. LP (   2) O   1                / 24. RY*(   1) H   3                    2.41    1.29    0.050


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H2O)
   1. BD (   1) O   1 - H   2          1.99846    -0.74861  26(v)
   2. BD (   1) O   1 - H   3          1.99846    -0.74861  21(v)
   3. CR (   1) O   1                  1.99982   -18.89647  22(v),27(v)
   4. LP (   1) O   1                  1.99696    -0.29101  20(v),25(v)
   5. LP (   2) O   1                  1.99371    -0.56958  19(v),24(v)
   6. RY*(   1) O   1                  0.00000     1.13908   
   7. RY*(   2) O   1                  0.00000    49.70228   
   8. RY*(   3) O   1                  0.00000     0.78412   
   9. RY*(   4) O   1                  0.00000     4.75149   
  10. RY*(   5) O   1                  0.00000     0.77768   
  11. RY*(   6) O   1                  0.00000     5.35281   
  12. RY*(   7) O   1                  0.00000     0.79397   
  13. RY*(   8) O   1                  0.00000     4.92762   
  14. RY*(   9) O   1                  0.00000     3.04319   
  15. RY*(  10) O   1                  0.00000     2.93094   
  16. RY*(  11) O   1                  0.00000     3.61759   
  17. RY*(  12) O   1                  0.00001     3.42759   
  18. RY*(  13) O   1                  0.00000     3.03453   
  19. RY*(   1) H   2                  0.00346     0.71841   
  20. RY*(   2) H   2                  0.00152     1.51240   
  21. RY*(   3) H   2                  0.00065     1.68609   
  22. RY*(   4) H   2                  0.00007     1.65823   
  23. RY*(   5) H   2                  0.00000     2.47965   
  24. RY*(   1) H   3                  0.00346     0.71841   
  25. RY*(   2) H   3                  0.00152     1.51240   
  26. RY*(   3) H   3                  0.00065     1.68609   
  27. RY*(   4) H   3                  0.00007     1.65823   
  28. RY*(   5) H   3                  0.00000     2.47965   
  29. BD*(   1) O   1 - H   2          0.00059     0.42017   
  30. BD*(   1) O   1 - H   3          0.00059     0.42017   
       -------------------------------
              Total Lewis    9.98743  ( 99.8743%)
        Valence non-Lewis    0.00118  (  0.0118%)
        Rydberg non-Lewis    0.01139  (  0.1139%)
       -------------------------------
            Total unit  1   10.00000  (100.0000%)
           Charge unit  1    0.00000
 Leave Link  607 at Fri Jul 30 15:44:57 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:44:58 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:44:58 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:45:00 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.86500916D-17 6.66133815D-16-7.13868286D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.025411654    0.000000000
    2          1          -0.020128500    0.012705827    0.000000000
    3          1           0.020128500    0.012705827    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025411654 RMS     0.014059166
 Leave Link  716 at Fri Jul 30 15:45:01 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.038432069 RMS     0.023961824
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point     1 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54343
           R2           0.00000   0.54343
           A1           0.00000   0.00000   0.16000
     Eigenvalues ---    0.54343   0.543431000.00000
 RFO step:  Lambda=-4.51355295D-04.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.01518297 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82421  -0.01108   0.00000  -0.02037  -0.02037   1.80384
    R2        1.82421  -0.01108   0.00000  -0.02037  -0.02037   1.80384
    A1        2.09440  -0.03843   0.00000   0.00000   0.00000   2.09440
         Item               Value     Threshold  Converged?
 Maximum Force            0.011079     0.000450     NO 
 RMS     Force            0.011079     0.000300     NO 
 Maximum Displacement     0.017641     0.001800     NO 
 RMS     Displacement     0.015183     0.001200     NO 
 Predicted change in Energy=-2.258651D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:45:01 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.050424    0.000000
    2          1             0        0.826664    0.426851    0.000000
    3          1             0       -0.826664    0.426851    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.954550   0.000000
     3  H    0.954550   1.653328   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    0.095455
    2          1             0        0.000000    0.826664   -0.381820
    3          1             0        0.000000   -0.826664   -0.381820
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   1239.3971944    366.8967386    283.0931370
 Leave Link  202 at Fri Jul 30 15:45:02 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1900478610 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:45:02 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:45:03 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:45:03 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2)
                 (A1) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:45:04 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4417621194568    
 DIIS: error= 1.46D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4417621194568     IErMin= 1 ErrMin= 1.46D-03
 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 7.89D-05 BMatP= 7.89D-05
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 GapD=    0.329 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=2.49D-04 MaxDP=2.33D-03              OVMax= 4.48D-03

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4418085136195     Delta-E=       -0.000046394163 Rises=F Damp=F
 DIIS: error= 1.47D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4418085136195     IErMin= 1 ErrMin= 1.46D-03
 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 7.89D-05
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
 Coeff-Com:  0.339D+00 0.661D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.334D+00 0.666D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=1.31D-04 MaxDP=1.61D-03 DE=-4.64D-05 OVMax= 1.80D-03

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4418211382300     Delta-E=       -0.000012624610 Rises=F Damp=F
 DIIS: error= 7.88D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4418211382300     IErMin= 3 ErrMin= 7.88D-04
 ErrMax= 7.88D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 3.14D-05
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.88D-03
 Coeff-Com:  0.920D-02 0.375D+00 0.616D+00
 Coeff-En:   0.000D+00 0.284D+00 0.716D+00
 Coeff:      0.913D-02 0.374D+00 0.617D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=5.33D-05 MaxDP=5.43D-04 DE=-1.26D-05 OVMax= 8.29D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4418283596985     Delta-E=       -0.000007221469 Rises=F Damp=F
 DIIS: error= 3.99D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4418283596985     IErMin= 4 ErrMin= 3.99D-05
 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 1.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-02 0.572D-01 0.119D+00 0.828D+00
 Coeff:     -0.389D-02 0.572D-01 0.119D+00 0.828D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=2.08D-05 DE=-7.22D-06 OVMax= 4.45D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4418283773646     Delta-E=       -0.000000017666 Rises=F Damp=F
 DIIS: error= 3.26D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4418283773646     IErMin= 5 ErrMin= 3.26D-06
 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 2.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-03-0.462D-02-0.582D-02 0.645D-01 0.946D+00
 Coeff:     -0.513D-03-0.462D-02-0.582D-02 0.645D-01 0.946D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=5.78D-07 MaxDP=7.25D-06 DE=-1.77D-08 OVMax= 9.82D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4418283775775     Delta-E=       -0.000000000213 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4418283775775     IErMin= 6 ErrMin= 3.27D-07
 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 2.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-04-0.352D-03-0.451D-03-0.584D-02-0.305D-01 0.104D+01
 Coeff:      0.528D-04-0.352D-03-0.451D-03-0.584D-02-0.305D-01 0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=6.30D-08 MaxDP=5.18D-07 DE=-2.13D-10 OVMax= 1.15D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4418283775797     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 3.78D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -76.4418283775797     IErMin= 7 ErrMin= 3.78D-08
 ErrMax= 3.78D-08 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 1.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-05 0.115D-04 0.269D-04-0.731D-03-0.600D-02-0.112D-01
 Coeff-Com:  0.102D+01
 Coeff:      0.234D-05 0.115D-04 0.269D-04-0.731D-03-0.600D-02-0.112D-01
 Coeff:      0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=5.08D-09 MaxDP=4.64D-08 DE=-2.20D-12 OVMax= 7.88D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4418283776     A.U. after    7 cycles
             Convg  =    0.5084D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.631755504406D+01 PE=-1.995889716174D+02 EE= 3.763954033481D+01
 Leave Link  502 at Fri Jul 30 15:45:05 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:45:06 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:45:06 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:45:08 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.78477512D-17-4.44089210D-16-7.12411062D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.035538640    0.000000000
    2          1          -0.010660241    0.017769320    0.000000000
    3          1           0.010660241    0.017769320    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.035538640 RMS     0.015354239
 Leave Link  716 at Fri Jul 30 15:45:08 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.037373348 RMS     0.021579377
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point     1 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.04D+00 RLast= 2.88D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53513
           R2          -0.00830   0.53513
           A1           0.02599   0.02599   0.16256
     Eigenvalues ---    0.52683   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.03111.
 Iteration  1 RMS(Cart)=  0.00047239 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80384  -0.00035  -0.00063   0.00000  -0.00063   1.80320
    R2        1.80384  -0.00035  -0.00063   0.00000  -0.00063   1.80320
    A1        2.09440  -0.03737   0.00000   0.00000   0.00000   2.09440
         Item               Value     Threshold  Converged?
 Maximum Force            0.000347     0.000450     YES
 RMS     Force            0.000347     0.000300     NO 
 Maximum Displacement     0.000549     0.001800     YES
 RMS     Displacement     0.000472     0.001200     YES
 Predicted change in Energy=-2.287103D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:45:08 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.050312    0.000000
    2          1             0        0.826374    0.426795    0.000000
    3          1             0       -0.826374    0.426795    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.954214   0.000000
     3  H    0.954214   1.652747   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    0.095421
    2          1             0        0.000000    0.826374   -0.381686
    3          1             0        0.000000   -0.826374   -0.381686
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   1240.2685729    367.1546913    283.2921703
 Leave Link  202 at Fri Jul 30 15:45:09 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1932779002 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:45:09 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:45:10 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:45:10 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2)
                 (A1) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:45:10 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4418285329279    
 DIIS: error= 4.58D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4418285329279     IErMin= 1 ErrMin= 4.58D-05
 ErrMax= 4.58D-05 EMaxC= 1.00D-01 BMatC= 7.81D-08 BMatP= 7.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=7.79D-06 MaxDP=7.26D-05              OVMax= 1.39D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4418285781680     Delta-E=       -0.000000045240 Rises=F Damp=F
 DIIS: error= 4.61D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4418285781680     IErMin= 1 ErrMin= 4.58D-05
 ErrMax= 4.61D-05 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 7.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.339D+00 0.661D+00
 Coeff:      0.339D+00 0.661D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.08D-06 MaxDP=5.03D-05 DE=-4.52D-08 OVMax= 5.61D-05

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4418285909162     Delta-E=       -0.000000012748 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4418285909162     IErMin= 3 ErrMin= 2.42D-05
 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 3.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.917D-02 0.370D+00 0.621D+00
 Coeff:      0.917D-02 0.370D+00 0.621D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.66D-05 DE=-1.27D-08 OVMax= 2.55D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4418285977674     Delta-E=       -0.000000006851 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4418285977674     IErMin= 4 ErrMin= 1.22D-06
 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-02 0.569D-01 0.118D+00 0.829D+00
 Coeff:     -0.384D-02 0.569D-01 0.118D+00 0.829D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=9.50D-08 MaxDP=5.96D-07 DE=-6.85D-09 OVMax= 1.38D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4418285977838     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4418285977838     IErMin= 5 ErrMin= 1.01D-07
 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 2.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-03-0.446D-02-0.581D-02 0.653D-01 0.945D+00
 Coeff:     -0.512D-03-0.446D-02-0.581D-02 0.653D-01 0.945D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=2.24D-07 DE=-1.64D-11 OVMax= 3.03D-07

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4418285977839     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4418285977839     IErMin= 6 ErrMin= 1.03D-08
 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 1.58D-15 BMatP= 2.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-04-0.357D-03-0.450D-03-0.582D-02-0.303D-01 0.104D+01
 Coeff:      0.518D-04-0.357D-03-0.450D-03-0.582D-02-0.303D-01 0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=1.97D-09 MaxDP=1.61D-08 DE=-1.14D-13 OVMax= 3.59D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4418285978     A.U. after    6 cycles
             Convg  =    0.1967D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.631875086970D+01 PE=-1.995958624318D+02 EE= 3.764200506412D+01
 Leave Link  502 at Fri Jul 30 15:45:12 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:45:12 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:45:13 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:45:14 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.78227937D-17 0.00000000D+00-7.12363246D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.035866695    0.000000000
    2          1          -0.010353743    0.017933347    0.000000000
    3          1           0.010353743    0.017933347    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.035866695 RMS     0.015434556
 Leave Link  716 at Fri Jul 30 15:45:14 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.037340026 RMS     0.021558274
 Search for a local minimum.
 Step number   3 out of a maximum of  20 on scan point     1 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  3
 Trust test= 9.63D-01 RLast= 8.96D-04 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53545
           R2          -0.00798   0.53545
           A1           0.02600   0.02600   0.16256
     Eigenvalues ---    0.52747   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of -0.00020.
 Iteration  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80320   0.00000   0.00000   0.00000   0.00000   1.80320
    R2        1.80320   0.00000   0.00000   0.00000   0.00000   1.80320
    A1        2.09440  -0.03734   0.00000   0.00000   0.00000   2.09440
         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy=-8.976298D-15
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9542         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9542         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              120.0            -DE/DX =   -0.0373              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.01816987 RMS(Int)=  0.00022423
 Iteration  2 RMS(Cart)=  0.00020447 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:45:15 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.059879    0.000000
    2          1             0        0.817921    0.431578    0.000000
    3          1             0       -0.817921    0.431578    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.954214   0.000000
     3  H    0.954214   1.635842   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    0.098291
    2          1             0        0.000000    0.817921   -0.393165
    3          1             0        0.000000   -0.817921   -0.393165
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   1168.8990763    374.7823193    283.7908833
 Leave Link  202 at Fri Jul 30 15:45:15 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1965860547 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:45:15 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:45:16 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:45:16 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2)
                 (A1) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4956593922651    
 Leave Link  401 at Fri Jul 30 15:45:17 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4430066437142    
 DIIS: error= 1.09D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4430066437142     IErMin= 1 ErrMin= 1.09D-03
 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 4.75D-05 BMatP= 4.75D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.56D-04 MaxDP=3.46D-03              OVMax= 4.11D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4430606205341     Delta-E=       -0.000053976820 Rises=F Damp=F
 DIIS: error= 9.83D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4430606205341     IErMin= 2 ErrMin= 9.83D-05
 ErrMax= 9.83D-05 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 4.75D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-01 0.104D+01
 Coeff:     -0.390D-01 0.104D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.44D-05 MaxDP=3.10D-04 DE=-5.40D-05 OVMax= 3.48D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4430609165046     Delta-E=       -0.000000295971 Rises=F Damp=F
 DIIS: error= 6.03D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4430609165046     IErMin= 3 ErrMin= 6.03D-05
 ErrMax= 6.03D-05 EMaxC= 1.00D-01 BMatC= 6.56D-08 BMatP= 2.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-01 0.348D+00 0.666D+00
 Coeff:     -0.141D-01 0.348D+00 0.666D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=6.88D-06 MaxDP=7.76D-05 DE=-2.96D-07 OVMax= 1.03D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   4  Pass 1  IDiag  1:
 E= -76.4430649943397     Delta-E=       -0.000004077835 Rises=F Damp=F
 DIIS: error= 4.18D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4430649943397     IErMin= 1 ErrMin= 4.18D-05
 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=6.88D-06 MaxDP=7.76D-05 DE=-4.08D-06 OVMax= 8.32D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4430649775382     Delta-E=        0.000000016801 Rises=F Damp=F
 DIIS: error= 5.58D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -76.4430649943397     IErMin= 1 ErrMin= 4.18D-05
 ErrMax= 5.58D-05 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 2.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.581D+00 0.419D+00
 Coeff:      0.581D+00 0.419D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=3.87D-05 DE= 1.68D-08 OVMax= 4.95D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4430650113844     Delta-E=       -0.000000033846 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4430650113844     IErMin= 3 ErrMin= 1.16D-06
 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 2.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.709D-02 0.127D-01 0.994D+00
 Coeff:     -0.709D-02 0.127D-01 0.994D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=9.64D-08 MaxDP=1.01D-06 DE=-3.38D-08 OVMax= 1.05D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4430650113979     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4430650113979     IErMin= 4 ErrMin= 3.20D-08
 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 1.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02-0.254D-02-0.864D-01 0.109D+01
 Coeff:     -0.141D-02-0.254D-02-0.864D-01 0.109D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=1.47D-07 DE=-1.35D-11 OVMax= 2.20D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4430650113980     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 7.33D-09 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4430650113980     IErMin= 5 ErrMin= 7.33D-09
 ErrMax= 7.33D-09 EMaxC= 1.00D-01 BMatC= 7.04D-16 BMatP= 1.82D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-04-0.329D-03-0.192D-01 0.159D+00 0.861D+00
 Coeff:     -0.648D-04-0.329D-03-0.192D-01 0.159D+00 0.861D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=5.68D-10 MaxDP=3.54D-09 DE=-8.53D-14 OVMax= 9.08D-09

 SCF Done:  E(RB+HF-LYP) =  -76.4430650114     A.U. after    8 cycles
             Convg  =    0.5685D-09             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632251239119D+01 PE=-1.995995563500D+02 EE= 3.763739289276D+01
 Leave Link  502 at Fri Jul 30 15:45:18 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:45:19 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:45:19 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:45:21 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.68275621D-17-6.66133815D-16-7.26743534D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.032758831    0.000000000
    2          1          -0.008766193    0.016379415    0.000000000
    3          1           0.008766193    0.016379415    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.032758831 RMS     0.013997634
 Leave Link  716 at Fri Jul 30 15:45:21 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.033458122 RMS     0.019331717
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point     2 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53545
           R2          -0.00798   0.53545
           A1           0.02600   0.02600   0.16256
     Eigenvalues ---    0.52747   0.543431000.00000
 RFO step:  Lambda=-3.22273947D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00129477 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80320   0.00092   0.00000   0.00175   0.00175   1.80495
    R2        1.80320   0.00092   0.00000   0.00175   0.00175   1.80495
    A1        2.05949  -0.03346   0.00000   0.00000   0.00000   2.05949
         Item               Value     Threshold  Converged?
 Maximum Force            0.000922     0.000450     NO 
 RMS     Force            0.000922     0.000300     NO 
 Maximum Displacement     0.001498     0.001800     YES
 RMS     Displacement     0.001295     0.001200     NO 
 Predicted change in Energy=-1.611370D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:45:21 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.060196    0.000000
    2          1             0        0.818714    0.431737    0.000000
    3          1             0       -0.818714    0.431737    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.955139   0.000000
     3  H    0.955139   1.637428   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    0.098387
    2          1             0        0.000000    0.818714   -0.393546
    3          1             0        0.000000   -0.818714   -0.393546
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   1166.6363786    374.0568340    283.2415348
 Leave Link  202 at Fri Jul 30 15:45:22 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1876805921 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:45:22 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:45:23 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:45:23 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:45:23 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4430660665428    
 DIIS: error= 1.28D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4430660665428     IErMin= 1 ErrMin= 1.28D-04
 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 5.94D-07 BMatP= 5.94D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=1.93D-04              OVMax= 3.84D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4430664111282     Delta-E=       -0.000000344585 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4430664111282     IErMin= 2 ErrMin= 1.26D-04
 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 5.94D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
 Coeff-Com:  0.336D+00 0.664D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.336D+00 0.664D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.38D-04 DE=-3.45D-07 OVMax= 1.55D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4430665049172     Delta-E=       -0.000000093789 Rises=F Damp=F
 DIIS: error= 6.72D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4430665049172     IErMin= 3 ErrMin= 6.72D-05
 ErrMax= 6.72D-05 EMaxC= 1.00D-01 BMatC= 8.41D-08 BMatP= 2.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.949D-02 0.374D+00 0.617D+00
 Coeff:      0.949D-02 0.374D+00 0.617D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.56D-06 MaxDP=4.74D-05 DE=-9.38D-08 OVMax= 7.09D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4430665578679     Delta-E=       -0.000000052951 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4430665578679     IErMin= 4 ErrMin= 3.54D-06
 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 8.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-02 0.597D-01 0.122D+00 0.822D+00
 Coeff:     -0.393D-02 0.597D-01 0.122D+00 0.822D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.62D-07 MaxDP=1.67D-06 DE=-5.30D-08 OVMax= 3.92D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4430665580014     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 2.68D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4430665580014     IErMin= 5 ErrMin= 2.68D-07
 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 2.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-03-0.448D-02-0.601D-02 0.580D-01 0.953D+00
 Coeff:     -0.486D-03-0.448D-02-0.601D-02 0.580D-01 0.953D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.89D-08 MaxDP=6.16D-07 DE=-1.33D-10 OVMax= 8.45D-07

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4430665580029     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4430665580029     IErMin= 6 ErrMin= 2.79D-08
 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 1.15D-14 BMatP= 1.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.502D-04-0.363D-03-0.450D-03-0.545D-02-0.281D-01 0.103D+01
 Coeff:      0.502D-04-0.363D-03-0.450D-03-0.545D-02-0.281D-01 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=5.12D-09 MaxDP=4.10D-08 DE=-1.51D-12 OVMax= 9.43D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4430665580     A.U. after    6 cycles
             Convg  =    0.5119D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.631921518443D+01 PE=-1.995805409817D+02 EE= 3.763057864712D+01
 Leave Link  502 at Fri Jul 30 15:45:25 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:45:25 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:45:26 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:45:27 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.68945224D-17 2.22044605D-16-7.26877538D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.031829325    0.000000000
    2          1          -0.009604488    0.015914663    0.000000000
    3          1           0.009604488    0.015914663    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.031829325 RMS     0.013760456
 Leave Link  716 at Fri Jul 30 15:45:27 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.033550806 RMS     0.019370589
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point     2 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 9.60D-01 RLast= 2.47D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54575
           R2           0.00232   0.54575
           A1           0.02651   0.02651   0.16257
     Eigenvalues ---    0.54343   0.548071000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of -0.03770.
 Iteration  1 RMS(Cart)=  0.00004881 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80495  -0.00004  -0.00007   0.00000  -0.00007   1.80489
    R2        1.80495  -0.00004  -0.00007   0.00000  -0.00007   1.80489
    A1        2.05949  -0.03355   0.00000   0.00000   0.00000   2.05949
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000036     0.000300     YES
 Maximum Displacement     0.000056     0.001800     YES
 RMS     Displacement     0.000049     0.001200     YES
 Predicted change in Energy=-2.364040D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9551         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9551         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              118.0            -DE/DX =   -0.0336              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.01837095 RMS(Int)=  0.00022444
 Iteration  2 RMS(Cart)=  0.00020340 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:45:28 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.069660    0.000000
    2          1             0        0.809974    0.436468    0.000000
    3          1             0       -0.809974    0.436468    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.955104   0.000000
     3  H    0.955104   1.619949   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    0.101226
    2          1             0        0.000000    0.809974   -0.404903
    3          1             0        0.000000   -0.809974   -0.404903
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   1102.1138950    382.1725794    283.7711704
 Leave Link  202 at Fri Jul 30 15:45:28 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1914912724 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:45:28 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:45:29 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:45:29 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4962491850722    
 Leave Link  401 at Fri Jul 30 15:45:30 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4441080036890    
 DIIS: error= 1.08D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4441080036890     IErMin= 1 ErrMin= 1.08D-03
 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 4.73D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.65D-04 MaxDP=3.60D-03              OVMax= 4.03D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4441615369428     Delta-E=       -0.000053533254 Rises=F Damp=F
 DIIS: error= 9.79D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4441615369428     IErMin= 2 ErrMin= 9.79D-05
 ErrMax= 9.79D-05 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 4.73D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-01 0.104D+01
 Coeff:     -0.376D-01 0.104D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.38D-05 MaxDP=3.07D-04 DE=-5.35D-05 OVMax= 3.26D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4441618038906     Delta-E=       -0.000000266948 Rises=F Damp=F
 DIIS: error= 7.16D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4441618038906     IErMin= 3 ErrMin= 7.16D-05
 ErrMax= 7.16D-05 EMaxC= 1.00D-01 BMatC= 9.37D-08 BMatP= 2.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-01 0.406D+00 0.609D+00
 Coeff:     -0.159D-01 0.406D+00 0.609D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=7.37D-06 MaxDP=8.33D-05 DE=-2.67D-07 OVMax= 1.08D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   4  Pass 1  IDiag  1:
 E= -76.4441661340205     Delta-E=       -0.000004330130 Rises=F Damp=F
 DIIS: error= 3.93D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4441661340205     IErMin= 1 ErrMin= 3.93D-05
 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=7.37D-06 MaxDP=8.33D-05 DE=-4.33D-06 OVMax= 7.86D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4441661192736     Delta-E=        0.000000014747 Rises=F Damp=F
 DIIS: error= 5.21D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -76.4441661340205     IErMin= 1 ErrMin= 3.93D-05
 ErrMax= 5.21D-05 EMaxC= 1.00D-01 BMatC= 4.72D-08 BMatP= 2.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.580D+00 0.420D+00
 Coeff:      0.580D+00 0.420D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.32D-06 MaxDP=3.62D-05 DE= 1.47D-08 OVMax= 4.68D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4441661489950     Delta-E=       -0.000000029721 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4441661489950     IErMin= 3 ErrMin= 1.19D-06
 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 2.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-02 0.168D-01 0.987D+00
 Coeff:     -0.421D-02 0.168D-01 0.987D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=9.70D-08 MaxDP=1.01D-06 DE=-2.97D-08 OVMax= 1.17D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4441661490098     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.99D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4441661490098     IErMin= 4 ErrMin= 3.99D-08
 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 4.11D-14 BMatP= 2.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-02-0.228D-02-0.234D-01 0.103D+01
 Coeff:     -0.255D-02-0.228D-02-0.234D-01 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.51D-07 DE=-1.48D-11 OVMax= 2.11D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4441661490098     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 4 EnMin= -76.4441661490098     IErMin= 5 ErrMin= 1.42D-08
 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 3.20D-15 BMatP= 4.11D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-03-0.624D-03-0.265D-01 0.210D+00 0.818D+00
 Coeff:     -0.202D-03-0.624D-03-0.265D-01 0.210D+00 0.818D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.22D-09 MaxDP=7.31D-09 DE= 2.84D-14 OVMax= 2.18D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4441661490     A.U. after    8 cycles
             Convg  =    0.1217D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632302554215D+01 PE=-1.995851273042D+02 EE= 3.762644434057D+01
 Leave Link  502 at Fri Jul 30 15:45:31 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:45:32 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:45:32 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:45:34 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.58866979D-17 0.00000000D+00-7.40692725D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.028626211    0.000000000
    2          1          -0.007846878    0.014313105    0.000000000
    3          1           0.007846878    0.014313105    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.028626211 RMS     0.012258045
 Leave Link  716 at Fri Jul 30 15:45:34 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.029413161 RMS     0.016998674
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point     3 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54575
           R2           0.00232   0.54575
           A1           0.02651   0.02651   0.16257
     Eigenvalues ---    0.54343   0.548071000.00000
 RFO step:  Lambda=-3.15793405D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00124942 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80489   0.00093   0.00000   0.00170   0.00170   1.80658
    R2        1.80489   0.00093   0.00000   0.00170   0.00170   1.80658
    A1        2.02458  -0.02941   0.00000   0.00000   0.00000   2.02458
         Item               Value     Threshold  Converged?
 Maximum Force            0.000930     0.000450     NO 
 RMS     Force            0.000930     0.000300     NO 
 Maximum Displacement     0.001439     0.001800     YES
 RMS     Displacement     0.001249     0.001200     NO 
 Predicted change in Energy=-1.578967D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:45:34 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.069977    0.000000
    2          1             0        0.810736    0.436627    0.000000
    3          1             0       -0.810736    0.436627    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.956002   0.000000
     3  H    0.956002   1.621472   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    0.101321
    2          1             0        0.000000    0.810736   -0.405283
    3          1             0        0.000000   -0.810736   -0.405283
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   1100.0439407    381.4547954    283.2382007
 Leave Link  202 at Fri Jul 30 15:45:35 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1828556367 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:45:35 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:45:36 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:45:36 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:45:36 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4441672718979    
 DIIS: error= 1.25D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4441672718979     IErMin= 1 ErrMin= 1.25D-04
 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 5.59D-07 BMatP= 5.59D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=1.79D-04              OVMax= 3.72D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4441675971848     Delta-E=       -0.000000325287 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4441675971848     IErMin= 2 ErrMin= 1.21D-04
 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 5.59D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.333D+00 0.667D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.333D+00 0.667D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.33D-04 DE=-3.25D-07 OVMax= 1.51D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4441676824248     Delta-E=       -0.000000085240 Rises=F Damp=F
 DIIS: error= 6.54D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4441676824248     IErMin= 3 ErrMin= 6.54D-05
 ErrMax= 6.54D-05 EMaxC= 1.00D-01 BMatC= 8.00D-08 BMatP= 2.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D-02 0.377D+00 0.613D+00
 Coeff:      0.987D-02 0.377D+00 0.613D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.46D-06 MaxDP=4.74D-05 DE=-8.52D-08 OVMax= 6.92D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4441677328833     Delta-E=       -0.000000050459 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4441677328833     IErMin= 4 ErrMin= 3.60D-06
 ErrMax= 3.60D-06 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 8.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-02 0.623D-01 0.126D+00 0.816D+00
 Coeff:     -0.403D-02 0.623D-01 0.126D+00 0.816D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.58D-07 MaxDP=1.65D-06 DE=-5.05D-08 OVMax= 4.02D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4441677330201     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 2.50D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4441677330201     IErMin= 5 ErrMin= 2.50D-07
 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 2.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-03-0.452D-02-0.624D-02 0.510D-01 0.960D+00
 Coeff:     -0.460D-03-0.452D-02-0.624D-02 0.510D-01 0.960D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.71D-08 MaxDP=5.95D-07 DE=-1.37D-10 OVMax= 8.29D-07

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4441677330218     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.66D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4441677330218     IErMin= 6 ErrMin= 2.66D-08
 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 1.05D-14 BMatP= 1.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.488D-04-0.368D-03-0.451D-03-0.511D-02-0.261D-01 0.103D+01
 Coeff:      0.488D-04-0.368D-03-0.451D-03-0.511D-02-0.261D-01 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.69D-09 MaxDP=3.65D-08 DE=-1.68D-12 OVMax= 8.71D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4441677330     A.U. after    6 cycles
             Convg  =    0.4694D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.631983112722D+01 PE=-1.995666728496D+02 EE= 3.761981835264D+01
 Leave Link  502 at Fri Jul 30 15:45:38 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:45:38 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:45:39 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:45:40 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.59499201D-17-6.66133815D-16-7.40824713D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.027703929    0.000000000
    2          1          -0.008650992    0.013851965    0.000000000
    3          1           0.008650992    0.013851965    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027703929 RMS     0.012022852
 Leave Link  716 at Fri Jul 30 15:45:40 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.029504134 RMS     0.017034220
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point     3 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 2.40D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54458
           R2           0.00115   0.54458
           A1           0.02680   0.02680   0.16263
     Eigenvalues ---    0.54343   0.545741000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00430.
 Iteration  1 RMS(Cart)=  0.00000537 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80658   0.00000   0.00001   0.00000   0.00001   1.80659
    R2        1.80658   0.00000   0.00001   0.00000   0.00001   1.80659
    A1        2.02458  -0.02950   0.00000   0.00000   0.00000   2.02458
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000006     0.001800     YES
 RMS     Displacement     0.000005     0.001200     YES
 Predicted change in Energy=-2.881982D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.956          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.956          -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              116.0            -DE/DX =   -0.0295              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.01857419 RMS(Int)=  0.00022465
 Iteration  2 RMS(Cart)=  0.00020230 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:45:41 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.079360    0.000000
    2          1             0        0.801774    0.441318    0.000000
    3          1             0       -0.801774    0.441318    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.956006   0.000000
     3  H    0.956006   1.603549   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    0.104136
    2          1             0        0.000000    0.801774   -0.416543
    3          1             0        0.000000   -0.801774   -0.416543
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   1041.3780379    390.0297514    283.7545110
 Leave Link  202 at Fri Jul 30 15:45:41 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1864676889 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:45:41 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:45:42 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:45:42 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4967154766990    
 Leave Link  401 at Fri Jul 30 15:45:43 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4450641084851    
 DIIS: error= 1.09D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4450641084851     IErMin= 1 ErrMin= 1.09D-03
 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 4.73D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.75D-04 MaxDP=3.77D-03              OVMax= 3.98D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4451175249538     Delta-E=       -0.000053416469 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4451175249538     IErMin= 2 ErrMin= 1.04D-04
 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 4.73D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com: -0.363D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.363D-01 0.104D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.35D-05 MaxDP=3.19D-04 DE=-5.34D-05 OVMax= 3.10D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4451177483905     Delta-E=       -0.000000223437 Rises=F Damp=F
 DIIS: error= 9.84D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4451177483905     IErMin= 3 ErrMin= 9.84D-05
 ErrMax= 9.84D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 2.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-01 0.487D+00 0.532D+00
 Coeff:     -0.188D-01 0.487D+00 0.532D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=8.60D-06 MaxDP=9.68D-05 DE=-2.23D-07 OVMax= 1.24D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   4  Pass 1  IDiag  1:
 E= -76.4451219440382     Delta-E=       -0.000004195648 Rises=F Damp=F
 DIIS: error= 3.34D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4451219440382     IErMin= 1 ErrMin= 3.34D-05
 ErrMax= 3.34D-05 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=8.60D-06 MaxDP=9.68D-05 DE=-4.20D-06 OVMax= 6.69D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4451219337366     Delta-E=        0.000000010302 Rises=F Damp=F
 DIIS: error= 4.38D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -76.4451219440382     IErMin= 1 ErrMin= 3.34D-05
 ErrMax= 4.38D-05 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 1.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D+00 0.422D+00
 Coeff:      0.578D+00 0.422D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.82D-06 MaxDP=3.05D-05 DE= 1.03D-08 OVMax= 3.98D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4451219547790     Delta-E=       -0.000000021042 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4451219547790     IErMin= 3 ErrMin= 1.28D-06
 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 1.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-04 0.261D-01 0.974D+00
 Coeff:      0.672D-04 0.261D-01 0.974D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=1.04D-06 DE=-2.10D-08 OVMax= 1.39D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4451219547971     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 6.29D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4451219547971     IErMin= 4 ErrMin= 6.29D-08
 ErrMax= 6.29D-08 EMaxC= 1.00D-01 BMatC= 9.66D-14 BMatP= 2.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-02-0.108D-02 0.603D-01 0.945D+00
 Coeff:     -0.380D-02-0.108D-02 0.603D-01 0.945D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=1.63D-07 DE=-1.82D-11 OVMax= 2.12D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4451219547973     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4451219547973     IErMin= 5 ErrMin= 1.71D-08
 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 5.00D-15 BMatP= 9.66D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-03-0.833D-03-0.258D-01 0.149D+00 0.878D+00
 Coeff:     -0.262D-03-0.833D-03-0.258D-01 0.149D+00 0.878D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.00D-09 MaxDP=1.51D-08 DE=-2.27D-13 OVMax= 3.83D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4451219548     A.U. after    8 cycles
             Convg  =    0.1995D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632342911891D+01 PE=-1.995706424088D+02 EE= 3.761562364620D+01
 Leave Link  502 at Fri Jul 30 15:45:44 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:45:45 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:45:45 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:45:47 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.49367403D-17-2.22044605D-16-7.54091654D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.024356751    0.000000000
    2          1          -0.006785710    0.012178376    0.000000000
    3          1           0.006785710    0.012178376    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.024356751 RMS     0.010445460
 Leave Link  716 at Fri Jul 30 15:45:47 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.025128599 RMS     0.014528370
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point     4 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54458
           R2           0.00115   0.54458
           A1           0.02680   0.02680   0.16263
     Eigenvalues ---    0.54343   0.545741000.00000
 RFO step:  Lambda=-3.25090789D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00126212 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80659   0.00094   0.00000   0.00173   0.00173   1.80832
    R2        1.80659   0.00094   0.00000   0.00173   0.00173   1.80832
    A1        1.98968  -0.02513   0.00000   0.00000   0.00000   1.98968
         Item               Value     Threshold  Converged?
 Maximum Force            0.000942     0.000450     NO 
 RMS     Force            0.000942     0.000300     NO 
 Maximum Displacement     0.001447     0.001800     YES
 RMS     Displacement     0.001262     0.001200     NO 
 Predicted change in Energy=-1.625454D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:45:47 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.079692    0.000000
    2          1             0        0.802540    0.441484    0.000000
    3          1             0       -0.802540    0.441484    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.956920   0.000000
     3  H    0.956920   1.605081   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    0.104235
    2          1             0        0.000000    0.802540   -0.416941
    3          1             0        0.000000   -0.802540   -0.416941
 ---------------------------------------------------------------------
 Rotational constants (GHZ):   1039.3912559    389.2856373    283.2131530
 Leave Link  202 at Fri Jul 30 15:45:48 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1777003530 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:45:48 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:45:48 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:45:49 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:45:49 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4451231113189    
 DIIS: error= 1.28D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4451231113189     IErMin= 1 ErrMin= 1.28D-04
 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 5.76D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=1.73D-04              OVMax= 3.76D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4451234480050     Delta-E=       -0.000000336686 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4451234480050     IErMin= 2 ErrMin= 1.22D-04
 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.76D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com:  0.330D+00 0.670D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.329D+00 0.671D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.35D-04 DE=-3.37D-07 OVMax= 1.54D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4451235325892     Delta-E=       -0.000000084584 Rises=F Damp=F
 DIIS: error= 6.67D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4451235325892     IErMin= 3 ErrMin= 6.67D-05
 ErrMax= 6.67D-05 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 2.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-01 0.381D+00 0.609D+00
 Coeff:      0.103D-01 0.381D+00 0.609D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.58D-06 MaxDP=4.96D-05 DE=-8.46D-08 OVMax= 7.07D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4451235853219     Delta-E=       -0.000000052733 Rises=F Damp=F
 DIIS: error= 3.84D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4451235853219     IErMin= 4 ErrMin= 3.84D-06
 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 8.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-02 0.650D-01 0.129D+00 0.810D+00
 Coeff:     -0.414D-02 0.650D-01 0.129D+00 0.810D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=1.72D-06 DE=-5.27D-08 OVMax= 4.31D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4451235854762     Delta-E=       -0.000000000154 Rises=F Damp=F
 DIIS: error= 2.43D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4451235854762     IErMin= 5 ErrMin= 2.43D-07
 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 2.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-03-0.456D-02-0.647D-02 0.443D-01 0.967D+00
 Coeff:     -0.434D-03-0.456D-02-0.647D-02 0.443D-01 0.967D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.73D-08 MaxDP=6.00D-07 DE=-1.54D-10 OVMax= 8.51D-07

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4451235854778     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.65D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4451235854778     IErMin= 6 ErrMin= 2.65D-08
 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 1.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-04-0.374D-03-0.452D-03-0.480D-02-0.242D-01 0.103D+01
 Coeff:      0.475D-04-0.374D-03-0.452D-03-0.480D-02-0.242D-01 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.51D-09 MaxDP=3.44D-08 DE=-1.51D-12 OVMax= 8.44D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4451235855     A.U. after    6 cycles
             Convg  =    0.4515D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632018892825D+01 PE=-1.995518919532D+02 EE= 3.760887908640D+01
 Leave Link  502 at Fri Jul 30 15:45:51 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:45:51 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:45:52 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:45:53 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.49991835D-17-6.66133815D-16-7.54228151D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.023399989    0.000000000
    2          1          -0.007593237    0.011699995    0.000000000
    3          1           0.007593237    0.011699995    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023399989 RMS     0.010201600
 Leave Link  716 at Fri Jul 30 15:45:53 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.025222417 RMS     0.014562169
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point     4 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 2.44D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54341
           R2          -0.00002   0.54341
           A1           0.02718   0.02718   0.16272
     Eigenvalues ---    0.54339   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00433.
 Iteration  1 RMS(Cart)=  0.00000547 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80832   0.00000   0.00001   0.00000   0.00001   1.80832
    R2        1.80832   0.00000   0.00001   0.00000   0.00001   1.80832
    A1        1.98968  -0.02522   0.00000   0.00000   0.00000   1.98968
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000006     0.001800     YES
 RMS     Displacement     0.000005     0.001200     YES
 Predicted change in Energy=-3.017491D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9569         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9569         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              114.0            -DE/DX =   -0.0252              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.01877937 RMS(Int)=  0.00022487
 Iteration  2 RMS(Cart)=  0.00020118 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:45:53 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.088978    0.000000
    2          1             0        0.793326    0.446127    0.000000
    3          1             0       -0.793326    0.446127    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.956924   0.000000
     3  H    0.956924   1.586651   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    0.107021
    2          1             0        0.000000    0.793326   -0.428084
    3          1             0        0.000000   -0.793326   -0.428084
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    985.9836071    398.3815043    283.7384657
 Leave Link  202 at Fri Jul 30 15:45:54 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1814932103 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:45:54 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:45:55 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:45:55 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4970343051488    
 Leave Link  401 at Fri Jul 30 15:45:56 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4458670341470    
 DIIS: error= 1.09D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4458670341470     IErMin= 1 ErrMin= 1.09D-03
 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 4.74D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.85D-04 MaxDP=3.94D-03              OVMax= 3.92D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4459204482360     Delta-E=       -0.000053414089 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4459204482360     IErMin= 2 ErrMin= 1.07D-04
 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 4.74D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com: -0.348D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.348D-01 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.33D-05 MaxDP=3.25D-04 DE=-5.34D-05 OVMax= 3.01D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4459206294876     Delta-E=       -0.000000181252 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4459206294876     IErMin= 2 ErrMin= 1.07D-04
 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 3.03D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com: -0.200D-01 0.524D+00 0.496D+00
 Coeff-En:   0.000D+00 0.129D+00 0.871D+00
 Coeff:     -0.200D-01 0.524D+00 0.496D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=9.67D-06 MaxDP=1.10D-04 DE=-1.81D-07 OVMax= 1.37D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   4  Pass 1  IDiag  1:
 E= -76.4459242529271     Delta-E=       -0.000003623440 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4459242529271     IErMin= 1 ErrMin= 2.89D-05
 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=9.67D-06 MaxDP=1.10D-04 DE=-3.62D-06 OVMax= 5.85D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4459242453588     Delta-E=        0.000000007568 Rises=F Damp=F
 DIIS: error= 3.77D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -76.4459242529271     IErMin= 1 ErrMin= 2.89D-05
 ErrMax= 3.77D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.576D+00 0.424D+00
 Coeff:      0.576D+00 0.424D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=2.64D-05 DE= 7.57D-09 OVMax= 3.47D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4459242610042     Delta-E=       -0.000000015645 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4459242610042     IErMin= 3 ErrMin= 1.37D-06
 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.617D-02 0.364D-01 0.957D+00
 Coeff:      0.617D-02 0.364D-01 0.957D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.04D-06 DE=-1.56D-08 OVMax= 1.56D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4459242610252     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 8.79D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4459242610252     IErMin= 4 ErrMin= 8.79D-08
 ErrMax= 8.79D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 3.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.429D-02 0.903D-03 0.119D+00 0.885D+00
 Coeff:     -0.429D-02 0.903D-03 0.119D+00 0.885D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.71D-07 DE=-2.10D-11 OVMax= 2.09D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4459242610252     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 4 EnMin= -76.4459242610252     IErMin= 5 ErrMin= 1.54D-08
 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 4.50D-15 BMatP= 1.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-03-0.101D-02-0.246D-01 0.888D-01 0.937D+00
 Coeff:     -0.294D-03-0.101D-02-0.246D-01 0.888D-01 0.937D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.46D-09 MaxDP=2.20D-08 DE= 1.42D-14 OVMax= 4.85D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4459242610     A.U. after    8 cycles
             Convg  =    0.2465D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632371333289D+01 PE=-1.995560423179D+02 EE= 3.760491151370D+01
 Leave Link  502 at Fri Jul 30 15:45:57 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:45:58 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:45:59 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:46:00 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.39801381D-17-2.22044605D-16-7.66949038D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.019971633    0.000000000
    2          1          -0.005581092    0.009985816    0.000000000
    3          1           0.005581092    0.009985816    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019971633 RMS     0.008567356
 Leave Link  716 at Fri Jul 30 15:46:00 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.020614026 RMS     0.011927140
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point     5 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54341
           R2          -0.00002   0.54341
           A1           0.02718   0.02718   0.16272
     Eigenvalues ---    0.54339   0.543431000.00000
 RFO step:  Lambda=-3.37129650D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00127942 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.80832   0.00096   0.00000   0.00176   0.00176   1.81008
    R2        1.80832   0.00096   0.00000   0.00176   0.00176   1.81008
    A1        1.95477  -0.02061   0.00000   0.00000   0.00000   1.95477
         Item               Value     Threshold  Converged?
 Maximum Force            0.000957     0.000450     NO 
 RMS     Force            0.000957     0.000300     NO 
 Maximum Displacement     0.001460     0.001800     YES
 RMS     Displacement     0.001279     0.001200     NO 
 Predicted change in Energy=-1.685648D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:46:01 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.089325    0.000000
    2          1             0        0.794098    0.446301    0.000000
    3          1             0       -0.794098    0.446301    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.957856   0.000000
     3  H    0.957856   1.588196   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    0.107125
    2          1             0        0.000000    0.794098   -0.428501
    3          1             0        0.000000   -0.794098   -0.428501
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    984.0657634    397.6066096    283.1865640
 Leave Link  202 at Fri Jul 30 15:46:01 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1725593702 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:46:01 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:46:02 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:46:02 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:46:03 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4459254608786    
 DIIS: error= 1.32D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4459254608786     IErMin= 1 ErrMin= 1.32D-04
 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 5.99D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.08D-05 MaxDP=1.67D-04              OVMax= 3.82D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4459258120320     Delta-E=       -0.000000351153 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4459258120320     IErMin= 2 ErrMin= 1.23D-04
 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 5.99D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
 Coeff-Com:  0.326D+00 0.674D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.325D+00 0.675D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.37D-04 DE=-3.51D-07 OVMax= 1.57D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4459258962446     Delta-E=       -0.000000084213 Rises=F Damp=F
 DIIS: error= 6.83D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4459258962446     IErMin= 3 ErrMin= 6.83D-05
 ErrMax= 6.83D-05 EMaxC= 1.00D-01 BMatC= 8.78D-08 BMatP= 2.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-01 0.385D+00 0.604D+00
 Coeff:      0.107D-01 0.385D+00 0.604D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.72D-06 MaxDP=5.21D-05 DE=-8.42D-08 OVMax= 7.25D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4459259517616     Delta-E=       -0.000000055517 Rises=F Damp=F
 DIIS: error= 4.10D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4459259517616     IErMin= 4 ErrMin= 4.10D-06
 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 8.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-02 0.677D-01 0.133D+00 0.804D+00
 Coeff:     -0.425D-02 0.677D-01 0.133D+00 0.804D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.87D-07 MaxDP=1.80D-06 DE=-5.55D-08 OVMax= 4.64D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4459259519380     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 2.38D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4459259519380     IErMin= 5 ErrMin= 2.38D-07
 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 2.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-03-0.461D-02-0.671D-02 0.380D-01 0.974D+00
 Coeff:     -0.409D-03-0.461D-02-0.671D-02 0.380D-01 0.974D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.76D-08 MaxDP=6.03D-07 DE=-1.76D-10 OVMax= 8.76D-07

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4459259519393     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.66D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4459259519393     IErMin= 6 ErrMin= 2.66D-08
 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 1.05D-14 BMatP= 1.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-04-0.381D-03-0.454D-03-0.452D-02-0.224D-01 0.103D+01
 Coeff:      0.462D-04-0.381D-03-0.454D-03-0.452D-02-0.224D-01 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.37D-09 MaxDP=3.43D-08 DE=-1.26D-12 OVMax= 8.23D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4459259519     A.U. after    6 cycles
             Convg  =    0.4369D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632041458084D+01 PE=-1.995369219756D+02 EE= 3.759802207260D+01
 Leave Link  502 at Fri Jul 30 15:46:04 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:46:05 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:46:05 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:46:07 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.40419679D-17-2.22044605D-16-7.67091045D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.018976671    0.000000000
    2          1          -0.006395105    0.009488335    0.000000000
    3          1           0.006395105    0.009488335    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018976671 RMS     0.008313081
 Leave Link  716 at Fri Jul 30 15:46:07 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.020711503 RMS     0.011957792
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point     5 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 2.49D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54227
           R2          -0.00116   0.54227
           A1           0.02767   0.02767   0.16283
     Eigenvalues ---    0.54111   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00424.
 Iteration  1 RMS(Cart)=  0.00000542 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81008   0.00000   0.00001   0.00000   0.00001   1.81009
    R2        1.81008   0.00000   0.00001   0.00000   0.00001   1.81009
    A1        1.95477  -0.02071   0.00000   0.00000   0.00000   1.95477
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000006     0.001800     YES
 RMS     Displacement     0.000005     0.001200     YES
 Predicted change in Energy=-2.997398D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9579         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9579         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              112.0            -DE/DX =   -0.0207              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.01898633 RMS(Int)=  0.00022509
 Iteration  2 RMS(Cart)=  0.00020002 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:46:08 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.098511    0.000000
    2          1             0        0.784633    0.450894    0.000000
    3          1             0       -0.784633    0.450894    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.957859   0.000000
     3  H    0.957859   1.569265   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    0.109881
    2          1             0        0.000000    0.784633   -0.439525
    3          1             0        0.000000   -0.784633   -0.439525
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    935.3221931    407.2577901    283.7203401
 Leave Link  202 at Fri Jul 30 15:46:09 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1765424979 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:46:09 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:46:10 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:46:11 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4972181861420    
 Leave Link  401 at Fri Jul 30 15:46:11 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4465088534984    
 DIIS: error= 1.10D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4465088534984     IErMin= 1 ErrMin= 1.10D-03
 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 4.75D-05 BMatP= 4.75D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.95D-04 MaxDP=4.11D-03              OVMax= 3.88D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4465624343855     Delta-E=       -0.000053580887 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4465624343855     IErMin= 2 ErrMin= 1.12D-04
 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 4.75D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com: -0.331D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.331D-01 0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 RMSDP=3.34D-05 MaxDP=3.30D-04 DE=-5.36D-05 OVMax= 3.01D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4465625674438     Delta-E=       -0.000000133058 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4465625674438     IErMin= 2 ErrMin= 1.12D-04
 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 3.44D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com: -0.208D-01 0.550D+00 0.471D+00
 Coeff-En:   0.000D+00 0.313D+00 0.687D+00
 Coeff:     -0.208D-01 0.549D+00 0.471D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.25D-04 DE=-1.33D-07 OVMax= 1.52D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4465627953119     Delta-E=       -0.000000227868 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4465627953119     IErMin= 4 ErrMin= 2.27D-05
 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 3.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.747D-03-0.882D-02 0.126D+00 0.883D+00
 Coeff:     -0.747D-03-0.882D-02 0.126D+00 0.883D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=1.96D-05 DE=-2.28D-07 OVMax= 1.87D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4465652122559     Delta-E=       -0.000002416944 Rises=F Damp=F
 DIIS: error= 7.40D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4465652122559     IErMin= 1 ErrMin= 7.40D-06
 ErrMax= 7.40D-06 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 6.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=1.96D-05 DE=-2.42D-06 OVMax= 5.57D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4465652123662     Delta-E=       -0.000000000110 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4465652123662     IErMin= 2 ErrMin= 1.75D-06
 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 7.07D-11 BMatP= 6.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D+00 0.842D+00
 Coeff:      0.158D+00 0.842D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.66D-07 MaxDP=3.12D-06 DE=-1.10D-10 OVMax= 3.85D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4465652123623     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 2.10D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4465652123662     IErMin= 2 ErrMin= 1.75D-06
 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 7.56D-11 BMatP= 7.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-02 0.508D+00 0.494D+00
 Coeff:     -0.200D-02 0.508D+00 0.494D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=1.50D-06 DE= 3.92D-12 OVMax= 1.97D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4465652124104     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 4.37D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4465652124104     IErMin= 4 ErrMin= 4.37D-08
 ErrMax= 4.37D-08 EMaxC= 1.00D-01 BMatC= 4.42D-14 BMatP= 7.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-02 0.723D-01 0.841D-01 0.845D+00
 Coeff:     -0.121D-02 0.723D-01 0.841D-01 0.845D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.64D-09 MaxDP=3.13D-08 DE=-4.82D-11 OVMax= 6.52D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4465652124     A.U. after    8 cycles
             Convg  =    0.3639D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632386748311D+01 PE=-1.995412600697D+02 EE= 3.759428487632D+01
 Leave Link  502 at Fri Jul 30 15:46:13 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:46:14 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:46:15 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:46:16 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.30197248D-17-4.44089210D-16-7.79276190D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.015490610    0.000000000
    2          1          -0.004231492    0.007745305    0.000000000
    3          1           0.004231492    0.007745305    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015490610 RMS     0.006631152
 Leave Link  716 at Fri Jul 30 15:46:16 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.015877525 RMS     0.009201487
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point     6 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54227
           R2          -0.00116   0.54227
           A1           0.02767   0.02767   0.16283
     Eigenvalues ---    0.54111   0.543431000.00000
 RFO step:  Lambda=-3.52291162D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00130161 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81009   0.00098   0.00000   0.00180   0.00180   1.81190
    R2        1.81009   0.00098   0.00000   0.00180   0.00180   1.81190
    A1        1.91986  -0.01588   0.00000   0.00000   0.00000   1.91986
         Item               Value     Threshold  Converged?
 Maximum Force            0.000976     0.000450     NO 
 RMS     Force            0.000976     0.000300     NO 
 Maximum Displacement     0.001478     0.001800     YES
 RMS     Displacement     0.001302     0.001200     NO 
 Predicted change in Energy=-1.761456D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:46:17 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.098877    0.000000
    2          1             0        0.785415    0.451077    0.000000
    3          1             0       -0.785415    0.451077    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.958814   0.000000
     3  H    0.958814   1.570829   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    0.109991
    2          1             0        0.000000    0.785415   -0.439963
    3          1             0        0.000000   -0.785415   -0.439963
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    933.4603977    406.4471276    283.1555836
 Leave Link  202 at Fri Jul 30 15:46:17 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1674048150 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:46:18 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:46:18 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:46:19 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:46:19 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4465664668707    
 DIIS: error= 1.35D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4465664668707     IErMin= 1 ErrMin= 1.35D-04
 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 6.28D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.11D-05 MaxDP=1.60D-04              OVMax= 3.90D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4465668359630     Delta-E=       -0.000000369092 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4465668359630     IErMin= 2 ErrMin= 1.25D-04
 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 6.28D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.322D+00 0.678D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.321D+00 0.679D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.39D-04 DE=-3.69D-07 OVMax= 1.61D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4465669201022     Delta-E=       -0.000000084139 Rises=F Damp=F
 DIIS: error= 7.02D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4465669201022     IErMin= 3 ErrMin= 7.02D-05
 ErrMax= 7.02D-05 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 2.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-01 0.389D+00 0.600D+00
 Coeff:      0.112D-01 0.389D+00 0.600D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.88D-06 MaxDP=5.50D-05 DE=-8.41D-08 OVMax= 7.46D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4465669789810     Delta-E=       -0.000000058879 Rises=F Damp=F
 DIIS: error= 4.41D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4465669789810     IErMin= 4 ErrMin= 4.41D-06
 ErrMax= 4.41D-06 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 9.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.436D-02 0.703D-01 0.136D+00 0.798D+00
 Coeff:     -0.436D-02 0.703D-01 0.136D+00 0.798D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.11D-07 MaxDP=2.00D-06 DE=-5.89D-08 OVMax= 5.02D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4465669791840     Delta-E=       -0.000000000203 Rises=F Damp=F
 DIIS: error= 2.34D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4465669791840     IErMin= 5 ErrMin= 2.34D-07
 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 3.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-03-0.467D-02-0.695D-02 0.320D-01 0.980D+00
 Coeff:     -0.384D-03-0.467D-02-0.695D-02 0.320D-01 0.980D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.79D-08 MaxDP=6.07D-07 DE=-2.03D-10 OVMax= 9.03D-07

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4465669791855     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.69D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4465669791855     IErMin= 6 ErrMin= 2.69D-08
 ErrMax= 2.69D-08 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 1.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-04-0.388D-03-0.456D-03-0.426D-02-0.207D-01 0.103D+01
 Coeff:      0.450D-04-0.388D-03-0.456D-03-0.426D-02-0.207D-01 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.26D-09 MaxDP=3.43D-08 DE=-1.41D-12 OVMax= 8.05D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4465669792     A.U. after    6 cycles
             Convg  =    0.4257D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.632049650515D+01 PE=-1.995216895698D+02 EE= 3.758722127041D+01
 Leave Link  502 at Fri Jul 30 15:46:21 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:46:21 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:46:21 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:46:23 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.30810881D-17 6.66133815D-16-7.79424658D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.014453273    0.000000000
    2          1          -0.005055207    0.007226637    0.000000000
    3          1           0.005055207    0.007226637    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014453273 RMS     0.006363576
 Leave Link  716 at Fri Jul 30 15:46:23 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.015979588 RMS     0.009225820
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point     6 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 2.55D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54115
           R2          -0.00228   0.54115
           A1           0.02828   0.02828   0.16297
     Eigenvalues ---    0.53887   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00417.
 Iteration  1 RMS(Cart)=  0.00000543 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81190   0.00000   0.00001   0.00000   0.00001   1.81190
    R2        1.81190   0.00000   0.00001   0.00000   0.00001   1.81190
    A1        1.91986  -0.01598   0.00000   0.00000   0.00000   1.91986
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000006     0.001800     YES
 RMS     Displacement     0.000005     0.001200     YES
 Predicted change in Energy=-3.036271D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9588         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9588         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              110.0            -DE/DX =   -0.016               !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.01919489 RMS(Int)=  0.00022531
 Iteration  2 RMS(Cart)=  0.00019884 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:46:23 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.107961    0.000000
    2          1             0        0.775700    0.455619    0.000000
    3          1             0       -0.775700    0.455619    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.958818   0.000000
     3  H    0.958818   1.551400   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    0.112716
    2          1             0        0.000000    0.775700   -0.450863
    3          1             0        0.000000   -0.775700   -0.450863
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    888.8685068    416.6910743    283.6971812
 Leave Link  202 at Fri Jul 30 15:46:24 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1715869614 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:46:24 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:46:25 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:46:25 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4972494578862    
 Leave Link  401 at Fri Jul 30 15:46:25 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4469819481517    
 DIIS: error= 1.10D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4469819481517     IErMin= 1 ErrMin= 1.10D-03
 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 4.78D-05 BMatP= 4.78D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.04D-04 MaxDP=4.28D-03              OVMax= 3.84D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4470358485529     Delta-E=       -0.000053900401 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4470358485529     IErMin= 2 ErrMin= 1.17D-04
 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 4.78D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com: -0.312D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.311D-01 0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 RMSDP=3.36D-05 MaxDP=3.33D-04 DE=-5.39D-05 OVMax= 3.09D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4470359258507     Delta-E=       -0.000000077298 Rises=F Damp=F
 DIIS: error= 1.65D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4470359258507     IErMin= 2 ErrMin= 1.17D-04
 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 4.95D-07 BMatP= 3.96D-07
 IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01
 Coeff-Com: -0.214D-01 0.567D+00 0.454D+00
 Coeff-En:   0.000D+00 0.422D+00 0.578D+00
 Coeff:     -0.936D-02 0.485D+00 0.524D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=1.63D-04 DE=-7.73D-08 OVMax= 2.00D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4470362158493     Delta-E=       -0.000000289999 Rises=F Damp=F
 DIIS: error= 5.04D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4470362158493     IErMin= 4 ErrMin= 5.04D-05
 ErrMax= 5.04D-05 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 3.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.796D-03-0.149D-01 0.223D+00 0.792D+00
 Coeff:     -0.796D-03-0.149D-01 0.223D+00 0.792D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=3.79D-05 DE=-2.90D-07 OVMax= 4.36D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4470372146285     Delta-E=       -0.000000998779 Rises=F Damp=F
 DIIS: error= 6.47D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4470372146285     IErMin= 1 ErrMin= 6.47D-06
 ErrMax= 6.47D-06 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 5.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=3.79D-05 DE=-9.99D-07 OVMax= 5.97D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4470372147407     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4470372147407     IErMin= 2 ErrMin= 1.65D-06
 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 6.31D-11 BMatP= 5.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D+00 0.840D+00
 Coeff:      0.160D+00 0.840D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=3.03D-06 DE=-1.12D-10 OVMax= 3.66D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4470372147378     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4470372147407     IErMin= 2 ErrMin= 1.65D-06
 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 6.66D-11 BMatP= 6.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-02 0.507D+00 0.496D+00
 Coeff:     -0.286D-02 0.507D+00 0.496D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.40D-06 DE= 2.84D-12 OVMax= 1.89D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4470372147800     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 5.10D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4470372147800     IErMin= 4 ErrMin= 5.10D-08
 ErrMax= 5.10D-08 EMaxC= 1.00D-01 BMatC= 6.08D-14 BMatP= 6.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-02 0.854D-01 0.995D-01 0.817D+00
 Coeff:     -0.170D-02 0.854D-01 0.995D-01 0.817D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.02D-09 MaxDP=3.46D-08 DE=-4.22D-11 OVMax= 6.92D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4470372148     A.U. after    8 cycles
             Convg  =    0.4023D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632387973954D+01 PE=-1.995262174119D+02 EE= 3.758371349621D+01
 Leave Link  502 at Fri Jul 30 15:46:27 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:46:28 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:46:28 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:46:29 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.20586794D-17-4.44089210D-16-7.91087779D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.010932148    0.000000000
    2          1          -0.002735413    0.005466074    0.000000000
    3          1           0.002735413    0.005466074    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010932148 RMS     0.004645581
 Leave Link  716 at Fri Jul 30 15:46:29 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.010925748 RMS     0.006360595
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point     7 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54115
           R2          -0.00228   0.54115
           A1           0.02828   0.02828   0.16297
     Eigenvalues ---    0.53887   0.543431000.00000
 RFO step:  Lambda=-3.71058616D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00132913 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81190   0.00100   0.00000   0.00186   0.00186   1.81376
    R2        1.81190   0.00100   0.00000   0.00186   0.00186   1.81376
    A1        1.88496  -0.01093   0.00000   0.00000   0.00000   1.88496
         Item               Value     Threshold  Converged?
 Maximum Force            0.001000     0.000450     NO 
 RMS     Force            0.001000     0.000300     NO 
 Maximum Displacement     0.001501     0.001800     YES
 RMS     Displacement     0.001329     0.001200     NO 
 Predicted change in Energy=-1.855293D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:46:30 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.108345    0.000000
    2          1             0        0.776495    0.455811    0.000000
    3          1             0       -0.776495    0.455811    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.959800   0.000000
     3  H    0.959800   1.552989   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    0.112831
    2          1             0        0.000000    0.776495   -0.451325
    3          1             0        0.000000   -0.776495   -0.451325
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    887.0507894    415.8389498    283.1170264
 Leave Link  202 at Fri Jul 30 15:46:30 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1622043111 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:46:30 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:46:31 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:46:31 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:46:32 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4470385369293    
 DIIS: error= 1.40D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4470385369293     IErMin= 1 ErrMin= 1.40D-04
 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 6.64D-07 BMatP= 6.64D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.15D-05 MaxDP=1.53D-04              OVMax= 3.98D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4470389280378     Delta-E=       -0.000000391108 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4470389280378     IErMin= 2 ErrMin= 1.27D-04
 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 6.64D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com:  0.317D+00 0.683D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.317D+00 0.683D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=1.42D-04 DE=-3.91D-07 OVMax= 1.65D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4470390123998     Delta-E=       -0.000000084362 Rises=F Damp=F
 DIIS: error= 7.24D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4470390123998     IErMin= 3 ErrMin= 7.24D-05
 ErrMax= 7.24D-05 EMaxC= 1.00D-01 BMatC= 9.93D-08 BMatP= 2.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-01 0.393D+00 0.595D+00
 Coeff:      0.118D-01 0.393D+00 0.595D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=5.07D-06 MaxDP=5.83D-05 DE=-8.44D-08 OVMax= 7.71D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4470390753109     Delta-E=       -0.000000062911 Rises=F Damp=F
 DIIS: error= 4.75D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4470390753109     IErMin= 4 ErrMin= 4.75D-06
 ErrMax= 4.75D-06 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 9.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.448D-02 0.730D-01 0.139D+00 0.792D+00
 Coeff:     -0.448D-02 0.730D-01 0.139D+00 0.792D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=2.56D-06 DE=-6.29D-08 OVMax= 5.46D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4470390755474     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4470390755474     IErMin= 5 ErrMin= 2.37D-07
 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 3.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-03-0.474D-02-0.720D-02 0.265D-01 0.986D+00
 Coeff:     -0.359D-03-0.474D-02-0.720D-02 0.265D-01 0.986D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.85D-08 MaxDP=6.11D-07 DE=-2.36D-10 OVMax= 9.35D-07

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4470390755490     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.74D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4470390755490     IErMin= 6 ErrMin= 2.74D-08
 ErrMax= 2.74D-08 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 1.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-04-0.395D-03-0.459D-03-0.403D-02-0.192D-01 0.102D+01
 Coeff:      0.440D-04-0.395D-03-0.459D-03-0.403D-02-0.192D-01 0.102D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.18D-09 MaxDP=3.46D-08 DE=-1.59D-12 OVMax= 7.93D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4470390755     A.U. after    6 cycles
             Convg  =    0.4178D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.632042172661D+01 PE=-1.995061100953D+02 EE= 3.757644498211D+01
 Leave Link  502 at Fri Jul 30 15:46:33 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:46:34 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:46:34 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:46:35 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.21197196D-17 2.22044605D-16-7.91243757D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.009847651    0.000000000
    2          1          -0.003572297    0.004923826    0.000000000
    3          1           0.003572297    0.004923826    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009847651 RMS     0.004358733
 Leave Link  716 at Fri Jul 30 15:46:36 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.011033465 RMS     0.006370175
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point     7 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 2.62D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54005
           R2          -0.00338   0.54005
           A1           0.02903   0.02903   0.16314
     Eigenvalues ---    0.53666   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00414.
 Iteration  1 RMS(Cart)=  0.00000550 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81376   0.00000   0.00001   0.00000   0.00001   1.81377
    R2        1.81376   0.00000   0.00001   0.00000   0.00001   1.81377
    A1        1.88496  -0.01103   0.00000   0.00000   0.00000   1.88496
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000006     0.001800     YES
 RMS     Displacement     0.000005     0.001200     YES
 Predicted change in Energy=-3.137361D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9598         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9598         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              108.0            -DE/DX =   -0.011               !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.01940492 RMS(Int)=  0.00022555
 Iteration  2 RMS(Cart)=  0.00019763 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:46:36 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.117324    0.000000
    2          1             0        0.766534    0.460300    0.000000
    3          1             0       -0.766534    0.460300    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.959804   0.000000
     3  H    0.959804   1.533067   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    0.115525
    2          1             0        0.000000    0.766534   -0.462100
    3          1             0        0.000000   -0.766534   -0.462100
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    846.1670959    426.7166091    283.6657838
 Leave Link  202 at Fri Jul 30 15:46:36 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1665949205 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:46:37 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:46:37 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:46:38 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4971210821014    
 Leave Link  401 at Fri Jul 30 15:46:38 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4472788808112    
 DIIS: error= 1.11D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4472788808112     IErMin= 1 ErrMin= 1.11D-03
 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 4.82D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.12D-04 MaxDP=4.43D-03              OVMax= 3.81D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4473332361503     Delta-E=       -0.000054355339 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4473332361503     IErMin= 2 ErrMin= 1.32D-04
 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 4.82D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.289D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.289D-01 0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 RMSDP=3.41D-05 MaxDP=3.36D-04 DE=-5.44D-05 OVMax= 3.26D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4473332485335     Delta-E=       -0.000000012383 Rises=F Damp=F
 DIIS: error= 1.89D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4473332485335     IErMin= 2 ErrMin= 1.32D-04
 ErrMax= 1.89D-04 EMaxC= 1.00D-01 BMatC= 6.56D-07 BMatP= 4.61D-07
 IDIUse=3 WtCom= 4.21D-01 WtEn= 5.79D-01
 Coeff-Com: -0.218D-01 0.579D+00 0.442D+00
 Coeff-En:   0.000D+00 0.491D+00 0.509D+00
 Coeff:     -0.916D-02 0.528D+00 0.481D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=1.76D-04 DE=-1.24D-08 OVMax= 2.14D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4473336535235     Delta-E=       -0.000000404990 Rises=F Damp=F
 DIIS: error= 3.81D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4473336535235     IErMin= 4 ErrMin= 3.81D-05
 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 4.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.816D-03-0.155D-01 0.155D+00 0.861D+00
 Coeff:     -0.816D-03-0.155D-01 0.155D+00 0.861D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=3.00D-05 DE=-4.05D-07 OVMax= 3.23D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4473328881986     Delta-E=        0.000000765325 Rises=F Damp=F
 DIIS: error= 5.07D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4473328881986     IErMin= 1 ErrMin= 5.07D-06
 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 4.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=3.00D-05 DE= 7.65D-07 OVMax= 6.13D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4473328883119     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4473328883119     IErMin= 2 ErrMin= 1.49D-06
 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 5.19D-11 BMatP= 4.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D+00 0.838D+00
 Coeff:      0.162D+00 0.838D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=2.84D-06 DE=-1.13D-10 OVMax= 3.35D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4473328883101     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4473328883119     IErMin= 2 ErrMin= 1.49D-06
 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 5.42D-11 BMatP= 5.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-02 0.506D+00 0.499D+00
 Coeff:     -0.501D-02 0.506D+00 0.499D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.25D-06 DE= 1.83D-12 OVMax= 1.74D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4473328883444     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 6.00D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4473328883444     IErMin= 4 ErrMin= 6.00D-08
 ErrMax= 6.00D-08 EMaxC= 1.00D-01 BMatC= 7.61D-14 BMatP= 5.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-02 0.954D-01 0.113D+00 0.795D+00
 Coeff:     -0.265D-02 0.954D-01 0.113D+00 0.795D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.38D-09 MaxDP=3.74D-08 DE=-3.43D-11 OVMax= 7.17D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4473328883     A.U. after    8 cycles
             Convg  =    0.4379D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632373769083D+01 PE=-1.995108303566D+02 EE= 3.757316485689D+01
 Leave Link  502 at Fri Jul 30 15:46:40 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:46:40 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:46:41 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:46:42 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.11004671D-17 6.66133815D-16-8.02402941D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.006313574    0.000000000
    2          1          -0.001091426    0.003156787    0.000000000
    3          1           0.001091426    0.003156787    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006313574 RMS     0.002628355
 Leave Link  716 at Fri Jul 30 15:46:42 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.005764077 RMS     0.003432141
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point     8 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.54005
           R2          -0.00338   0.54005
           A1           0.02903   0.02903   0.16314
     Eigenvalues ---    0.53666   0.543431000.00000
 RFO step:  Lambda=-3.93949739D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00136237 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81377   0.00103   0.00000   0.00192   0.00192   1.81568
    R2        1.81377   0.00103   0.00000   0.00192   0.00192   1.81568
    A1        1.85005  -0.00576   0.00000   0.00000   0.00000   1.85005
         Item               Value     Threshold  Converged?
 Maximum Force            0.001028     0.000450     NO 
 RMS     Force            0.001028     0.000300     NO 
 Maximum Displacement     0.001530     0.001800     YES
 RMS     Displacement     0.001362     0.001200     NO 
 Predicted change in Energy=-1.969749D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:46:42 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.117731    0.000000
    2          1             0        0.767343    0.460504    0.000000
    3          1             0       -0.767343    0.460504    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.960818   0.000000
     3  H    0.960818   1.534687   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    0.115647
    2          1             0        0.000000    0.767343   -0.462588
    3          1             0        0.000000   -0.767343   -0.462588
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    844.3823841    425.8165905    283.0674839
 Leave Link  202 at Fri Jul 30 15:46:43 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1569228561 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:46:43 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:46:44 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:46:44 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:46:44 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4473342931470    
 DIIS: error= 1.44D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4473342931470     IErMin= 1 ErrMin= 1.44D-04
 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 7.07D-07 BMatP= 7.07D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.20D-05 MaxDP=1.46D-04              OVMax= 4.08D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4473347109736     Delta-E=       -0.000000417827 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4473347109736     IErMin= 2 ErrMin= 1.29D-04
 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 7.07D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com:  0.312D+00 0.688D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.312D+00 0.688D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.45D-04 DE=-4.18D-07 OVMax= 1.70D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4473347958781     Delta-E=       -0.000000084904 Rises=F Damp=F
 DIIS: error= 7.49D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4473347958781     IErMin= 3 ErrMin= 7.49D-05
 ErrMax= 7.49D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-01 0.397D+00 0.590D+00
 Coeff:      0.124D-01 0.397D+00 0.590D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=5.30D-06 MaxDP=6.21D-05 DE=-8.49D-08 OVMax= 7.99D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4473348635891     Delta-E=       -0.000000067711 Rises=F Damp=F
 DIIS: error= 5.14D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4473348635891     IErMin= 4 ErrMin= 5.14D-06
 ErrMax= 5.14D-06 EMaxC= 1.00D-01 BMatC= 4.24D-10 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.461D-02 0.757D-01 0.142D+00 0.786D+00
 Coeff:     -0.461D-02 0.757D-01 0.142D+00 0.786D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.83D-07 MaxDP=3.29D-06 DE=-6.77D-08 OVMax= 5.96D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4473348638678     Delta-E=       -0.000000000279 Rises=F Damp=F
 DIIS: error= 2.44D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4473348638678     IErMin= 5 ErrMin= 2.44D-07
 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 4.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-03-0.482D-02-0.747D-02 0.212D-01 0.991D+00
 Coeff:     -0.335D-03-0.482D-02-0.747D-02 0.212D-01 0.991D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.92D-08 MaxDP=6.15D-07 DE=-2.79D-10 OVMax= 9.71D-07

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4473348638696     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.80D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4473348638696     IErMin= 6 ErrMin= 2.80D-08
 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 1.15D-14 BMatP= 1.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-04-0.404D-03-0.463D-03-0.382D-02-0.178D-01 0.102D+01
 Coeff:      0.430D-04-0.404D-03-0.463D-03-0.382D-02-0.178D-01 0.102D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.13D-09 MaxDP=3.50D-08 DE=-1.79D-12 OVMax= 7.86D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4473348639     A.U. after    6 cycles
             Convg  =    0.4133D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.632017672343D+01 PE=-1.994900917011D+02 EE= 3.756565725775D+01
 Leave Link  502 at Fri Jul 30 15:46:46 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:46:47 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:46:47 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:46:48 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.11613126D-17 1.11022302D-15-8.02567413D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.005176610    0.000000000
    2          1          -0.001945121    0.002588305    0.000000000
    3          1           0.001945121    0.002588305    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005176610 RMS     0.002303691
 Leave Link  716 at Fri Jul 30 15:46:49 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.005878664 RMS     0.003394050
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point     8 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 2.71D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53894
           R2          -0.00449   0.53894
           A1           0.02991   0.02991   0.16335
     Eigenvalues ---    0.53446   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00415.
 Iteration  1 RMS(Cart)=  0.00000566 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81568   0.00000   0.00001   0.00000   0.00001   1.81569
    R2        1.81568   0.00000   0.00001   0.00000   0.00001   1.81569
    A1        1.85005  -0.00588   0.00000   0.00000   0.00000   1.85005
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000006     0.001800     YES
 RMS     Displacement     0.000006     0.001200     YES
 Predicted change in Energy=-3.361412D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9608         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9608         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              106.0            -DE/DX =   -0.0059              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.01961629 RMS(Int)=  0.00022578
 Iteration  2 RMS(Cart)=  0.00019640 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:46:49 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.126602    0.000000
    2          1             0        0.757138    0.464939    0.000000
    3          1             0       -0.757138    0.464939    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.960822   0.000000
     3  H    0.960822   1.514276   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    0.118308
    2          1             0        0.000000    0.757138   -0.473233
    3          1             0        0.000000   -0.757138   -0.473233
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    806.8214748    437.3727441    283.6226990
 Leave Link  202 at Fri Jul 30 15:46:49 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1615317893 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:46:50 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:46:50 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:46:51 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4968302577440    
 Leave Link  401 at Fri Jul 30 15:46:51 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4473923567625    
 DIIS: error= 1.12D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4473923567625     IErMin= 1 ErrMin= 1.12D-03
 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 4.88D-05 BMatP= 4.88D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.19D-04 MaxDP=4.56D-03              OVMax= 3.78D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4474472867173     Delta-E=       -0.000054929955 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4474472867173     IErMin= 2 ErrMin= 1.48D-04
 ErrMax= 1.48D-04 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 4.88D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com: -0.262D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.262D-01 0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 RMSDP=3.49D-05 MaxDP=3.36D-04 DE=-5.49D-05 OVMax= 3.49D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4474472233387     Delta-E=        0.000000063379 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4474472867173     IErMin= 2 ErrMin= 1.48D-04
 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 8.52D-07 BMatP= 5.42D-07
 IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01
 Coeff-Com: -0.221D-01 0.588D+00 0.434D+00
 Coeff-En:   0.000D+00 0.536D+00 0.464D+00
 Coeff:     -0.895D-02 0.557D+00 0.452D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=1.93D-04 DE= 6.34D-08 OVMax= 2.31D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4474477610291     Delta-E=       -0.000000537690 Rises=F Damp=F
 DIIS: error= 2.77D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4474477610291     IErMin= 4 ErrMin= 2.77D-05
 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 5.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.802D-03-0.164D-01 0.100D+00 0.917D+00
 Coeff:     -0.802D-03-0.164D-01 0.100D+00 0.917D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.32D-05 DE=-5.38D-07 OVMax= 2.27D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4474450280911     Delta-E=        0.000002732938 Rises=F Damp=F
 DIIS: error= 3.25D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4474450280911     IErMin= 1 ErrMin= 3.25D-06
 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 3.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.32D-05 DE= 2.73D-06 OVMax= 6.02D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4474450282043     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4474450282043     IErMin= 2 ErrMin= 1.28D-06
 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 3.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D+00 0.843D+00
 Coeff:      0.157D+00 0.843D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.03D-07 MaxDP=2.55D-06 DE=-1.13D-10 OVMax= 2.95D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4474450282028     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4474450282043     IErMin= 2 ErrMin= 1.28D-06
 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 4.09D-11 BMatP= 3.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.923D-02 0.509D+00 0.500D+00
 Coeff:     -0.923D-02 0.509D+00 0.500D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.12D-06 DE= 1.51D-12 OVMax= 1.55D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4474450282289     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 6.58D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4474450282289     IErMin= 4 ErrMin= 6.58D-08
 ErrMax= 6.58D-08 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 3.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-02 0.106D+00 0.125D+00 0.773D+00
 Coeff:     -0.437D-02 0.106D+00 0.125D+00 0.773D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.62D-09 MaxDP=4.40D-08 DE=-2.61D-11 OVMax= 7.15D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4474450282     A.U. after    8 cycles
             Convg  =    0.4621D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632342845203D+01 PE=-1.994950064592D+02 EE= 3.756260118969D+01
 Leave Link  502 at Fri Jul 30 15:46:53 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:46:53 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:46:54 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:46:55 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.01487089D-17 4.44089210D-16-8.13245654D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.001651372    0.000000000
    2          1           0.000701781    0.000825686    0.000000000
    3          1          -0.000701781    0.000825686    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001651372 RMS     0.000750965
 Leave Link  716 at Fri Jul 30 15:46:55 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.001061354 RMS     0.000896376
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point     9 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53894
           R2          -0.00449   0.53894
           A1           0.02991   0.02991   0.16335
     Eigenvalues ---    0.53446   0.543431000.00000
 RFO step:  Lambda=-4.21540615D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00140168 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81569   0.00106   0.00000   0.00199   0.00199   1.81768
    R2        1.81569   0.00106   0.00000   0.00199   0.00199   1.81768
    A1        1.81514  -0.00040   0.00000   0.00000   0.00000   1.81514
         Item               Value     Threshold  Converged?
 Maximum Force            0.001061     0.000450     NO 
 RMS     Force            0.001061     0.000300     NO 
 Maximum Displacement     0.001565     0.001800     YES
 RMS     Displacement     0.001402     0.001200     NO 
 Predicted change in Energy=-2.107703D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:46:55 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.127033    0.000000
    2          1             0        0.757966    0.465155    0.000000
    3          1             0       -0.757966    0.465155    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.961873   0.000000
     3  H    0.961873   1.515933   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    0.118438
    2          1             0        0.000000    0.757966   -0.473751
    3          1             0        0.000000   -0.757966   -0.473751
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    805.0595022    436.4175900    283.0033111
 Leave Link  202 at Fri Jul 30 15:46:56 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1515226412 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:46:56 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:46:57 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:46:57 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:46:57 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4474465327239    
 DIIS: error= 1.50D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4474465327239     IErMin= 1 ErrMin= 1.50D-04
 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 7.59D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.26D-05 MaxDP=1.39D-04              OVMax= 4.20D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4474469827004     Delta-E=       -0.000000449976 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4474469827004     IErMin= 2 ErrMin= 1.32D-04
 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 7.59D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com:  0.307D+00 0.693D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.307D+00 0.693D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=1.49D-04 DE=-4.50D-07 OVMax= 1.76D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4474470684772     Delta-E=       -0.000000085777 Rises=F Damp=F
 DIIS: error= 7.79D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4474470684772     IErMin= 3 ErrMin= 7.79D-05
 ErrMax= 7.79D-05 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-01 0.402D+00 0.585D+00
 Coeff:      0.130D-01 0.402D+00 0.585D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=5.55D-06 MaxDP=6.63D-05 DE=-8.58D-08 OVMax= 8.32D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4474471418660     Delta-E=       -0.000000073389 Rises=F Damp=F
 DIIS: error= 5.58D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4474471418660     IErMin= 4 ErrMin= 5.58D-06
 ErrMax= 5.58D-06 EMaxC= 1.00D-01 BMatC= 5.03D-10 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-02 0.783D-01 0.146D+00 0.781D+00
 Coeff:     -0.474D-02 0.783D-01 0.146D+00 0.781D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=4.12D-06 DE=-7.34D-08 OVMax= 6.53D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4474471421977     Delta-E=       -0.000000000332 Rises=F Damp=F
 DIIS: error= 2.57D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4474471421977     IErMin= 5 ErrMin= 2.57D-07
 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 5.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-03-0.491D-02-0.774D-02 0.164D-01 0.997D+00
 Coeff:     -0.311D-03-0.491D-02-0.774D-02 0.164D-01 0.997D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=5.01D-08 MaxDP=6.21D-07 DE=-3.32D-10 OVMax= 1.01D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4474471421997     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.88D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4474471421997     IErMin= 6 ErrMin= 2.88D-08
 ErrMax= 2.88D-08 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-04-0.412D-03-0.468D-03-0.365D-02-0.165D-01 0.102D+01
 Coeff:      0.421D-04-0.412D-03-0.468D-03-0.365D-02-0.165D-01 0.102D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.12D-09 MaxDP=3.57D-08 DE=-1.95D-12 OVMax= 7.83D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4474471422     A.U. after    6 cycles
             Convg  =    0.4122D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631974760903D+01 PE=-1.994735351251D+02 EE= 3.755481773267D+01
 Leave Link  502 at Fri Jul 30 15:46:59 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:00 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:00 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:01 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-4.02094759D-17 8.88178420D-16-8.13419569D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000   -0.000456133    0.000000000
    2          1          -0.000172521    0.000228067    0.000000000
    3          1           0.000172521    0.000228067    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000456133 RMS     0.000203200
 Leave Link  716 at Fri Jul 30 15:47:01 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000519734 RMS     0.000300091
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point     9 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 2.81D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53782
           R2          -0.00561   0.53782
           A1           0.03093   0.03093   0.16359
     Eigenvalues ---    0.53221   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00424.
 Iteration  1 RMS(Cart)=  0.00000594 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81768   0.00000   0.00001   0.00000   0.00001   1.81769
    R2        1.81768   0.00000   0.00001   0.00000   0.00001   1.81769
    A1        1.81514  -0.00052   0.00000   0.00000   0.00000   1.81514
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000007     0.001800     YES
 RMS     Displacement     0.000006     0.001200     YES
 Predicted change in Energy=-3.743817D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9619         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9619         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              104.0            -DE/DX =   -0.0005              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.01982888 RMS(Int)=  0.00022603
 Iteration  2 RMS(Cart)=  0.00019515 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:02 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.135794    0.000000
    2          1             0        0.747519    0.469535    0.000000
    3          1             0       -0.747519    0.469535    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.961878   0.000000
     3  H    0.961878   1.495038   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    0.121066
    2          1             0        0.000000    0.747519   -0.484263
    3          1             0        0.000000   -0.747519   -0.484263
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    770.4852114    448.7012953    283.5642541
 Leave Link  202 at Fri Jul 30 15:47:02 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1563604619 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:47:03 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:47:03 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:47:03 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4963671226187    
 Leave Link  401 at Fri Jul 30 15:47:04 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4473152051251    
 DIIS: error= 1.12D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4473152051251     IErMin= 1 ErrMin= 1.12D-03
 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 4.94D-05 BMatP= 4.94D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.24D-04 MaxDP=4.67D-03              OVMax= 3.76D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4473708173089     Delta-E=       -0.000055612184 Rises=F Damp=F
 DIIS: error= 1.67D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4473708173089     IErMin= 2 ErrMin= 1.67D-04
 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 6.40D-07 BMatP= 4.94D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
 Coeff-Com: -0.230D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.230D-01 0.102D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.59D-05 MaxDP=3.45D-04 DE=-5.56D-05 OVMax= 3.83D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4473706655519     Delta-E=        0.000000151757 Rises=F Damp=F
 DIIS: error= 2.43D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4473708173089     IErMin= 2 ErrMin= 1.67D-04
 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 6.40D-07
 IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01
 Coeff-Com: -0.223D-01 0.594D+00 0.428D+00
 Coeff-En:   0.000D+00 0.568D+00 0.432D+00
 Coeff:     -0.873D-02 0.578D+00 0.431D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=2.13D-04 DE= 1.52D-07 OVMax= 2.51D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4473713584092     Delta-E=       -0.000000692857 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4473713584092     IErMin= 4 ErrMin= 1.84D-05
 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 6.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.755D-03-0.177D-01 0.554D-01 0.963D+00
 Coeff:     -0.755D-03-0.177D-01 0.554D-01 0.963D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=1.70D-05 DE=-6.93D-07 OVMax= 1.46D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4473665760119     Delta-E=        0.000004782397 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4473665760119     IErMin= 1 ErrMin= 2.76D-06
 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 2.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=1.70D-05 DE= 4.78D-06 OVMax= 5.64D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4473665761246     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4473665761246     IErMin= 2 ErrMin= 1.02D-06
 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 2.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D+00 0.871D+00
 Coeff:      0.129D+00 0.871D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=2.20D-06 DE=-1.13D-10 OVMax= 2.52D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4473665761220     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4473665761246     IErMin= 2 ErrMin= 1.02D-06
 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 2.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-01 0.526D+00 0.489D+00
 Coeff:     -0.148D-01 0.526D+00 0.489D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=8.66D-08 MaxDP=1.00D-06 DE= 2.53D-12 OVMax= 1.34D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4473665761411     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 6.61D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4473665761411     IErMin= 4 ErrMin= 6.61D-08
 ErrMax= 6.61D-08 EMaxC= 1.00D-01 BMatC= 8.56D-14 BMatP= 2.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.657D-02 0.121D+00 0.133D+00 0.753D+00
 Coeff:     -0.657D-02 0.121D+00 0.133D+00 0.753D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.67D-09 MaxDP=4.73D-08 DE=-1.90D-11 OVMax= 6.77D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4473665761     A.U. after    8 cycles
             Convg  =    0.4674D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632293915231D+01 PE=-1.994786467159D+02 EE= 3.755198052561D+01
 Leave Link  502 at Fri Jul 30 15:47:05 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:06 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:06 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:08 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.92070238D-17 8.88178420D-16-8.23644938D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.003038513    0.000000000
    2          1           0.002645275   -0.001519257    0.000000000
    3          1          -0.002645275   -0.001519257    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003038513 RMS     0.001758907
 Leave Link  716 at Fri Jul 30 15:47:08 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.005172058 RMS     0.003118157
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    10 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53782
           R2          -0.00561   0.53782
           A1           0.03093   0.03093   0.16359
     Eigenvalues ---    0.53221   0.543431000.00000
 RFO step:  Lambda=-4.54429751D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00144730 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81769   0.00110   0.00000   0.00207   0.00207   1.81975
    R2        1.81769   0.00110   0.00000   0.00207   0.00207   1.81975
    A1        1.78024   0.00517   0.00000   0.00000   0.00000   1.78024
         Item               Value     Threshold  Converged?
 Maximum Force            0.001100     0.000450     NO 
 RMS     Force            0.001100     0.000300     NO 
 Maximum Displacement     0.001606     0.001800     YES
 RMS     Displacement     0.001447     0.001200     NO 
 Predicted change in Energy=-2.272149D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:08 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.136253    0.000000
    2          1             0        0.748369    0.469765    0.000000
    3          1             0       -0.748369    0.469765    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.962971   0.000000
     3  H    0.962971   1.496738   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    0.121203
    2          1             0        0.000000    0.748369   -0.484814
    3          1             0        0.000000   -0.748369   -0.484814
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    768.7365402    447.6829357    282.9206848
 Leave Link  202 at Fri Jul 30 15:47:09 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1459640528 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:47:09 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:47:10 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:47:10 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:47:10 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4473681995055    
 DIIS: error= 1.58D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4473681995055     IErMin= 1 ErrMin= 1.58D-04
 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 8.21D-07 BMatP= 8.21D-07
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=1.41D-04              OVMax= 4.34D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4473686878471     Delta-E=       -0.000000488342 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4473686878471     IErMin= 2 ErrMin= 1.35D-04
 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 8.21D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com:  0.302D+00 0.698D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.302D+00 0.698D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.54D-04 DE=-4.88D-07 OVMax= 1.83D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4473687748258     Delta-E=       -0.000000086979 Rises=F Damp=F
 DIIS: error= 8.12D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4473687748258     IErMin= 3 ErrMin= 8.12D-05
 ErrMax= 8.12D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 2.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-01 0.406D+00 0.580D+00
 Coeff:      0.136D-01 0.406D+00 0.580D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=5.85D-06 MaxDP=7.11D-05 DE=-8.70D-08 OVMax= 8.69D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4473688548831     Delta-E=       -0.000000080057 Rises=F Damp=F
 DIIS: error= 6.09D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4473688548831     IErMin= 4 ErrMin= 6.09D-06
 ErrMax= 6.09D-06 EMaxC= 1.00D-01 BMatC= 6.02D-10 BMatP= 1.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-02 0.809D-01 0.149D+00 0.775D+00
 Coeff:     -0.487D-02 0.809D-01 0.149D+00 0.775D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.92D-07 MaxDP=5.07D-06 DE=-8.01D-08 OVMax= 7.20D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4473688552815     Delta-E=       -0.000000000398 Rises=F Damp=F
 DIIS: error= 2.76D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4473688552815     IErMin= 5 ErrMin= 2.76D-07
 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 6.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-03-0.501D-02-0.802D-02 0.119D-01 0.100D+01
 Coeff:     -0.286D-03-0.501D-02-0.802D-02 0.119D-01 0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=5.12D-08 MaxDP=6.28D-07 DE=-3.98D-10 OVMax= 1.06D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4473688552834     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.98D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4473688552834     IErMin= 6 ErrMin= 2.98D-08
 ErrMax= 2.98D-08 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-04-0.422D-03-0.473D-03-0.349D-02-0.154D-01 0.102D+01
 Coeff:      0.414D-04-0.422D-03-0.473D-03-0.349D-02-0.154D-01 0.102D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.14D-09 MaxDP=3.66D-08 DE=-1.90D-12 OVMax= 7.85D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4473688553     A.U. after    6 cycles
             Convg  =    0.4144D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631912080851D+01 PE=-1.994563361337D+02 EE= 3.754388241714D+01
 Leave Link  502 at Fri Jul 30 15:47:12 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:12 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:13 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:14 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.92678139D-17 2.22044605D-16-8.23829190D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.004298240    0.000000000
    2          1           0.001746491   -0.002149120    0.000000000
    3          1          -0.001746491   -0.002149120    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004298240 RMS     0.001938291
 Leave Link  716 at Fri Jul 30 15:47:14 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.005039405 RMS     0.002909504
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    10 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 2.92D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53666
           R2          -0.00677   0.53666
           A1           0.03210   0.03210   0.16389
     Eigenvalues ---    0.52990   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00439.
 Iteration  1 RMS(Cart)=  0.00000636 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81975   0.00000   0.00001   0.00000   0.00001   1.81976
    R2        1.81975   0.00000   0.00001   0.00000   0.00001   1.81976
    A1        1.78024   0.00504   0.00000   0.00000   0.00000   1.78024
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.000007     0.001800     YES
 RMS     Displacement     0.000006     0.001200     YES
 Predicted change in Energy=-4.335756D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.963          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.963          -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              102.0            -DE/DX =    0.005               !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02004261 RMS(Int)=  0.00022629
 Iteration  2 RMS(Cart)=  0.00019388 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:14 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.144900    0.000000
    2          1             0        0.737682    0.474089    0.000000
    3          1             0       -0.737682    0.474089    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.962976   0.000000
     3  H    0.962976   1.475364   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    0.123798
    2          1             0        0.000000    0.737682   -0.495191
    3          1             0        0.000000   -0.737682   -0.495191
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    736.8546097    460.7480038    283.4865979
 Leave Link  202 at Fri Jul 30 15:47:15 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1510420900 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:47:15 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:47:16 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:47:16 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4957495386876    
 Leave Link  401 at Fri Jul 30 15:47:17 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4470403754238    
 DIIS: error= 1.13D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4470403754238     IErMin= 1 ErrMin= 1.13D-03
 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 5.01D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 GapD=    0.328 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.26D-04 MaxDP=4.74D-03              OVMax= 3.74D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4470967711275     Delta-E=       -0.000056395704 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4470967711275     IErMin= 2 ErrMin= 1.86D-04
 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 7.60D-07 BMatP= 5.01D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com: -0.193D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.192D-01 0.102D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.73D-05 MaxDP=3.75D-04 DE=-5.64D-05 OVMax= 4.31D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4470965165295     Delta-E=        0.000000254598 Rises=F Damp=F
 DIIS: error= 2.72D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4470967711275     IErMin= 2 ErrMin= 1.86D-04
 ErrMax= 2.72D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 7.60D-07
 IDIUse=3 WtCom= 3.77D-01 WtEn= 6.23D-01
 Coeff-Com: -0.226D-01 0.598D+00 0.424D+00
 Coeff-En:   0.000D+00 0.590D+00 0.410D+00
 Coeff:     -0.851D-02 0.593D+00 0.416D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.92D-05 MaxDP=2.36D-04 DE= 2.55D-07 OVMax= 2.73D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4470973917225     Delta-E=       -0.000000875193 Rises=F Damp=F
 DIIS: error= 9.97D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4470973917225     IErMin= 4 ErrMin= 9.97D-06
 ErrMax= 9.97D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 7.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.680D-03-0.194D-01 0.191D-01 0.100D+01
 Coeff:     -0.680D-03-0.194D-01 0.191D-01 0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=1.40D-05 DE=-8.75D-07 OVMax= 1.30D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4470906069993     Delta-E=        0.000006784723 Rises=F Damp=F
 DIIS: error= 2.75D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4470906069993     IErMin= 1 ErrMin= 2.75D-06
 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 2.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=1.40D-05 DE= 6.78D-06 OVMax= 5.04D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4470906071116     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 7.48D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4470906071116     IErMin= 2 ErrMin= 7.48D-07
 ErrMax= 7.48D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 2.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-01 0.936D+00
 Coeff:      0.635D-01 0.936D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=1.79D-06 DE=-1.12D-10 OVMax= 2.05D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4470906071078     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4470906071116     IErMin= 2 ErrMin= 7.48D-07
 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-01 0.560D+00 0.457D+00
 Coeff:     -0.163D-01 0.560D+00 0.457D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=7.27D-08 MaxDP=8.80D-07 DE= 3.78D-12 OVMax= 1.11D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4470906071205     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 6.15D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4470906071205     IErMin= 4 ErrMin= 6.15D-08
 ErrMax= 6.15D-08 EMaxC= 1.00D-01 BMatC= 7.17D-14 BMatP= 1.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.707D-02 0.131D+00 0.126D+00 0.750D+00
 Coeff:     -0.707D-02 0.131D+00 0.126D+00 0.750D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.50D-09 MaxDP=4.77D-08 DE=-1.27D-11 OVMax= 6.24D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4470906071     A.U. after    8 cycles
             Convg  =    0.4496D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632225755202D+01 PE=-1.994616476851D+02 EE= 3.754125743600D+01
 Leave Link  502 at Fri Jul 30 15:47:18 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:19 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:19 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:20 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.82788428D-17-4.44089210D-16-8.33634519D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.007740168    0.000000000
    2          1           0.004739768   -0.003870084    0.000000000
    3          1          -0.004739768   -0.003870084    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007740168 RMS     0.003870057
 Leave Link  716 at Fri Jul 30 15:47:21 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.010939163 RMS     0.006384336
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    11 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53666
           R2          -0.00677   0.53666
           A1           0.03210   0.03210   0.16389
     Eigenvalues ---    0.52990   0.543431000.00000
 RFO step:  Lambda=-4.93295201D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00149943 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.81976   0.00114   0.00000   0.00216   0.00216   1.82192
    R2        1.81976   0.00114   0.00000   0.00216   0.00216   1.82192
    A1        1.74533   0.01094   0.00000   0.00000   0.00000   1.74533
         Item               Value     Threshold  Converged?
 Maximum Force            0.001143     0.000450     NO 
 RMS     Force            0.001143     0.000300     NO 
 Maximum Displacement     0.001653     0.001800     YES
 RMS     Displacement     0.001499     0.001200     NO 
 Predicted change in Energy=-2.466476D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:21 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.145390    0.000000
    2          1             0        0.738557    0.474333    0.000000
    3          1             0       -0.738557    0.474333    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.964117   0.000000
     3  H    0.964117   1.477114   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    0.123945
    2          1             0        0.000000    0.738557   -0.495778
    3          1             0        0.000000   -0.738557   -0.495778
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    735.1105362    459.6574517    282.8156087
 Leave Link  202 at Fri Jul 30 15:47:21 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1402057969 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:47:22 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:47:22 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:47:22 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:47:23 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4470923710246    
 DIIS: error= 1.66D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4470923710246     IErMin= 1 ErrMin= 1.66D-04
 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 8.95D-07 BMatP= 8.95D-07
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.43D-05 MaxDP=1.45D-04              OVMax= 4.50D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4470929048504     Delta-E=       -0.000000533826 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4470929048504     IErMin= 2 ErrMin= 1.39D-04
 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 8.95D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com:  0.297D+00 0.703D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.297D+00 0.703D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.59D-04 DE=-5.34D-07 OVMax= 1.90D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4470929933641     Delta-E=       -0.000000088514 Rises=F Damp=F
 DIIS: error= 8.49D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4470929933641     IErMin= 3 ErrMin= 8.49D-05
 ErrMax= 8.49D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 2.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-01 0.411D+00 0.575D+00
 Coeff:      0.143D-01 0.411D+00 0.575D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=6.18D-06 MaxDP=7.64D-05 DE=-8.85D-08 OVMax= 9.10D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4470930812054     Delta-E=       -0.000000087841 Rises=F Damp=F
 DIIS: error= 6.68D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4470930812054     IErMin= 4 ErrMin= 6.68D-06
 ErrMax= 6.68D-06 EMaxC= 1.00D-01 BMatC= 7.25D-10 BMatP= 1.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-02 0.835D-01 0.152D+00 0.770D+00
 Coeff:     -0.501D-02 0.835D-01 0.152D+00 0.770D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=5.62D-07 MaxDP=6.14D-06 DE=-8.78D-08 OVMax= 7.95D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4470930816880     Delta-E=       -0.000000000483 Rises=F Damp=F
 DIIS: error= 3.02D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4470930816880     IErMin= 5 ErrMin= 3.02D-07
 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 7.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-03-0.512D-02-0.832D-02 0.784D-02 0.101D+01
 Coeff:     -0.262D-03-0.512D-02-0.832D-02 0.784D-02 0.101D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=5.26D-08 MaxDP=6.37D-07 DE=-4.83D-10 OVMax= 1.11D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4470930816898     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 3.11D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4470930816898     IErMin= 6 ErrMin= 3.11D-08
 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 1.41D-14 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.407D-04-0.432D-03-0.479D-03-0.337D-02-0.144D-01 0.102D+01
 Coeff:      0.407D-04-0.432D-03-0.479D-03-0.337D-02-0.144D-01 0.102D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.20D-09 MaxDP=3.78D-08 DE=-1.86D-12 OVMax= 7.91D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4470930817     A.U. after    6 cycles
             Convg  =    0.4201D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631828342307D+01 PE=-1.994383861575D+02 EE= 3.753280385576D+01
 Leave Link  502 at Fri Jul 30 15:47:24 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:25 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:25 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:27 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.83397454D-17 2.22044605D-16-8.33829929D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.009070917    0.000000000
    2          1           0.003812583   -0.004535459    0.000000000
    3          1          -0.003812583   -0.004535459    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009070917 RMS     0.004116280
 Leave Link  716 at Fri Jul 30 15:47:27 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.010794943 RMS     0.006232465
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    11 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 3.05D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53544
           R2          -0.00799   0.53544
           A1           0.03342   0.03342   0.16424
     Eigenvalues ---    0.52746   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00465.
 Iteration  1 RMS(Cart)=  0.00000697 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82192   0.00001   0.00001   0.00000   0.00001   1.82193
    R2        1.82192   0.00001   0.00001   0.00000   0.00001   1.82193
    A1        1.74533   0.01079   0.00000   0.00000   0.00000   1.74533
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.000008     0.001800     YES
 RMS     Displacement     0.000007     0.001200     YES
 Predicted change in Energy=-5.267484D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9641         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9641         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               100.0           -DE/DX =    0.0108              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02025740 RMS(Int)=  0.00022656
 Iteration  2 RMS(Cart)=  0.00019260 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:27 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.153922    0.000000
    2          1             0        0.727633    0.478599    0.000000
    3          1             0       -0.727633    0.478599    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.964123   0.000000
     3  H    0.964123   1.455265   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    0.126504
    2          1             0        0.000000    0.727633   -0.506017
    3          1             0        0.000000   -0.727633   -0.506017
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    705.6624756    473.5629627    283.3856884
 Leave Link  202 at Fri Jul 30 15:47:28 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1455359446 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:47:28 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:47:29 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:47:29 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4949248669004    
 Leave Link  401 at Fri Jul 30 15:47:29 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4465609441424    
 DIIS: error= 1.14D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4465609441424     IErMin= 1 ErrMin= 1.14D-03
 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 5.10D-05 BMatP= 5.10D-05
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 GapD=    0.327 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.26D-04 MaxDP=4.78D-03              OVMax= 3.72D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4466182254805     Delta-E=       -0.000057281338 Rises=F Damp=F
 DIIS: error= 2.08D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4466182254805     IErMin= 2 ErrMin= 2.08D-04
 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 9.05D-07 BMatP= 5.10D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03
 Coeff-Com: -0.148D-01 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.148D-01 0.101D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=3.91D-05 MaxDP=4.08D-04 DE=-5.73D-05 OVMax= 4.83D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4466178516747     Delta-E=        0.000000373806 Rises=F Damp=F
 DIIS: error= 3.03D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4466182254805     IErMin= 2 ErrMin= 2.08D-04
 ErrMax= 3.03D-04 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 9.05D-07
 IDIUse=3 WtCom= 3.65D-01 WtEn= 6.35D-01
 Coeff-Com: -0.227D-01 0.601D+00 0.422D+00
 Coeff-En:   0.000D+00 0.605D+00 0.395D+00
 Coeff:     -0.829D-02 0.604D+00 0.405D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=2.62D-04 DE= 3.74D-07 OVMax= 2.99D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4466189414685     Delta-E=       -0.000001089794 Rises=F Damp=F
 DIIS: error= 3.20D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4466189414685     IErMin= 4 ErrMin= 3.20D-06
 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 9.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-03-0.212D-01-0.104D-01 0.103D+01
 Coeff:     -0.591D-03-0.212D-01-0.104D-01 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.51D-05 DE=-1.09D-06 OVMax= 1.45D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4466103313072     Delta-E=        0.000008610161 Rises=F Damp=F
 DIIS: error= 3.21D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4466103313072     IErMin= 1 ErrMin= 3.21D-06
 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.51D-05 DE= 8.61D-06 OVMax= 4.25D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4466103314179     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 4.74D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4466103314179     IErMin= 2 ErrMin= 4.74D-07
 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 2.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-02 0.995D+00
 Coeff:      0.464D-02 0.995D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=9.28D-08 MaxDP=1.17D-06 DE=-1.11D-10 OVMax= 1.42D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4466103314161     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 6.59D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4466103314179     IErMin= 2 ErrMin= 4.74D-07
 ErrMax= 6.59D-07 EMaxC= 1.00D-01 BMatC= 8.72D-12 BMatP= 5.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-01 0.576D+00 0.435D+00
 Coeff:     -0.115D-01 0.576D+00 0.435D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.98D-08 MaxDP=6.26D-07 DE= 1.76D-12 OVMax= 7.48D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4466103314217     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 6.13D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4466103314217     IErMin= 4 ErrMin= 6.13D-08
 ErrMax= 6.13D-08 EMaxC= 1.00D-01 BMatC= 5.70D-14 BMatP= 5.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-02 0.116D+00 0.118D+00 0.771D+00
 Coeff:     -0.495D-02 0.116D+00 0.118D+00 0.771D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.21D-09 MaxDP=5.06D-08 DE=-5.54D-12 OVMax= 6.08D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4466103314     A.U. after    8 cycles
             Convg  =    0.4211D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632137229516D+01 PE=-1.994439017502D+02 EE= 3.753038317896D+01
 Leave Link  502 at Fri Jul 30 15:47:31 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:31 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:32 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:33 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.73672221D-17-2.22044605D-16-8.43251972D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.012437757    0.000000000
    2          1           0.006985296   -0.006218879    0.000000000
    3          1          -0.006985296   -0.006218879    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012437757 RMS     0.006051955
 Leave Link  716 at Fri Jul 30 15:47:33 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.016900592 RMS     0.009805973
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    12 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53544
           R2          -0.00799   0.53544
           A1           0.03342   0.03342   0.16424
     Eigenvalues ---    0.52746   0.543431000.00000
 RFO step:  Lambda=-5.38685197D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00155801 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82193   0.00119   0.00000   0.00226   0.00226   1.82419
    R2        1.82193   0.00119   0.00000   0.00226   0.00226   1.82419
    A1        1.71042   0.01690   0.00000   0.00000   0.00000   1.71042
         Item               Value     Threshold  Converged?
 Maximum Force            0.001192     0.000450     NO 
 RMS     Force            0.001192     0.000300     NO 
 Maximum Displacement     0.001705     0.001800     YES
 RMS     Displacement     0.001558     0.001200     NO 
 Predicted change in Energy=-2.693426D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:33 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.154445    0.000000
    2          1             0        0.728535    0.478861    0.000000
    3          1             0       -0.728535    0.478861    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.965318   0.000000
     3  H    0.965318   1.457070   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    0.126661
    2          1             0        0.000000    0.728535   -0.506645
    3          1             0        0.000000   -0.728535   -0.506645
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    703.9152757    472.3904345    282.6840336
 Leave Link  202 at Fri Jul 30 15:47:34 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1342068862 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:47:34 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:47:35 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:47:35 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:47:35 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4466122592936    
 DIIS: error= 1.75D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4466122592936     IErMin= 1 ErrMin= 1.75D-04
 ErrMax= 1.75D-04 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 9.82D-07
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.53D-05 MaxDP=1.50D-04              OVMax= 4.68D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4466128465441     Delta-E=       -0.000000587251 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4466128465441     IErMin= 2 ErrMin= 1.44D-04
 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 9.82D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com:  0.292D+00 0.708D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.291D+00 0.709D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.65D-04 DE=-5.87D-07 OVMax= 1.98D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4466129369065     Delta-E=       -0.000000090362 Rises=F Damp=F
 DIIS: error= 8.90D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4466129369065     IErMin= 3 ErrMin= 8.90D-05
 ErrMax= 8.90D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-01 0.415D+00 0.570D+00
 Coeff:      0.150D-01 0.415D+00 0.570D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=6.55D-06 MaxDP=8.23D-05 DE=-9.04D-08 OVMax= 9.56D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4466130337498     Delta-E=       -0.000000096843 Rises=F Damp=F
 DIIS: error= 7.42D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4466130337498     IErMin= 4 ErrMin= 7.42D-06
 ErrMax= 7.42D-06 EMaxC= 1.00D-01 BMatC= 8.79D-10 BMatP= 1.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-02 0.860D-01 0.155D+00 0.764D+00
 Coeff:     -0.515D-02 0.860D-01 0.155D+00 0.764D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=6.42D-07 MaxDP=7.36D-06 DE=-9.68D-08 OVMax= 8.82D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4466130343380     Delta-E=       -0.000000000588 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4466130343380     IErMin= 5 ErrMin= 3.27D-07
 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 8.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-03-0.523D-02-0.863D-02 0.411D-02 0.101D+01
 Coeff:     -0.239D-03-0.523D-02-0.863D-02 0.411D-02 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=5.44D-08 MaxDP=6.49D-07 DE=-5.88D-10 OVMax= 1.17D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4466130343404     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 3.26D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4466130343404     IErMin= 6 ErrMin= 3.26D-08
 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 1.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.402D-04-0.442D-03-0.485D-03-0.327D-02-0.136D-01 0.102D+01
 Coeff:      0.402D-04-0.442D-03-0.485D-03-0.327D-02-0.136D-01 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.29D-09 MaxDP=3.93D-08 DE=-2.30D-12 OVMax= 8.02D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4466130343     A.U. after    6 cycles
             Convg  =    0.4292D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631722422403D+01 PE=-1.994195769419D+02 EE= 3.752153279728D+01
 Leave Link  502 at Fri Jul 30 15:47:37 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:38 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:38 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:39 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.74283067D-17-2.22044605D-16-8.43459250D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.013846184    0.000000000
    2          1           0.006025918   -0.006923092    0.000000000
    3          1          -0.006025918   -0.006923092    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013846184 RMS     0.006326300
 Leave Link  716 at Fri Jul 30 15:47:39 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.016742908 RMS     0.009666523
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    12 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 3.20D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53415
           R2          -0.00928   0.53415
           A1           0.03489   0.03489   0.16464
     Eigenvalues ---    0.52487   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00496.
 Iteration  1 RMS(Cart)=  0.00000773 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82419   0.00001   0.00001   0.00000   0.00001   1.82420
    R2        1.82419   0.00001   0.00001   0.00000   0.00001   1.82420
    A1        1.71042   0.01674   0.00000   0.00000   0.00000   1.71042
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.000008     0.001800     YES
 RMS     Displacement     0.000008     0.001200     YES
 Predicted change in Energy=-6.545092D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9653         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9653         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               98.0            -DE/DX =    0.0167              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02047318 RMS(Int)=  0.00022684
 Iteration  2 RMS(Cart)=  0.00019130 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:40 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.162860    0.000000
    2          1             0        0.717376    0.483068    0.000000
    3          1             0       -0.717376    0.483068    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.965324   0.000000
     3  H    0.965324   1.434752   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    0.129186
    2          1             0        0.000000    0.717376   -0.516742
    3          1             0        0.000000   -0.717376   -0.516742
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    676.6733829    487.2014419    283.2574782
 Leave Link  202 at Fri Jul 30 15:47:40 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1398024594 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:47:41 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:47:41 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:47:42 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4939145735176    
 Leave Link  401 at Fri Jul 30 15:47:42 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4458701320389    
 DIIS: error= 1.16D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4458701320389     IErMin= 1 ErrMin= 1.16D-03
 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 5.20D-05 BMatP= 5.20D-05
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 GapD=    0.327 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.23D-04 MaxDP=4.78D-03              OVMax= 3.70D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4459284094351     Delta-E=       -0.000058277396 Rises=F Damp=F
 DIIS: error= 2.32D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4459284094351     IErMin= 2 ErrMin= 2.32D-04
 ErrMax= 2.32D-04 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 5.20D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03
 Coeff-Com: -0.965D-02 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.963D-02 0.101D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 RMSDP=4.13D-05 MaxDP=4.44D-04 DE=-5.83D-05 OVMax= 5.40D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4459278982009     Delta-E=        0.000000511234 Rises=F Damp=F
 DIIS: error= 3.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4459284094351     IErMin= 2 ErrMin= 2.32D-04
 ErrMax= 3.36D-04 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 1.08D-06
 IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01
 Coeff-Com: -0.228D-01 0.602D+00 0.421D+00
 Coeff-En:   0.000D+00 0.616D+00 0.384D+00
 Coeff:     -0.806D-02 0.611D+00 0.397D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.29D-05 MaxDP=2.91D-04 DE= 5.11D-07 OVMax= 3.27D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4459292405018     Delta-E=       -0.000001342301 Rises=F Damp=F
 DIIS: error= 6.25D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4459292405018     IErMin= 4 ErrMin= 6.25D-06
 ErrMax= 6.25D-06 EMaxC= 1.00D-01 BMatC= 9.24D-10 BMatP= 1.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-03-0.227D-01-0.340D-01 0.106D+01
 Coeff:     -0.507D-03-0.227D-01-0.340D-01 0.106D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.04D-05 DE=-1.34D-06 OVMax= 1.79D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4459191066278     Delta-E=        0.000010133874 Rises=F Damp=F
 DIIS: error= 4.93D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4459191066278     IErMin= 1 ErrMin= 4.93D-06
 ErrMax= 4.93D-06 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 3.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.04D-05 DE= 1.01D-05 OVMax= 3.38D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4459191067366     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4459191067366     IErMin= 2 ErrMin= 2.35D-07
 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 3.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.808D-02 0.101D+01
 Coeff:     -0.808D-02 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.02D-08 MaxDP=3.52D-07 DE=-1.09D-10 OVMax= 6.23D-07

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4459191067371     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.21D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4459191067371     IErMin= 3 ErrMin= 2.21D-07
 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 7.78D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.464D-02 0.437D+00 0.568D+00
 Coeff:     -0.464D-02 0.437D+00 0.568D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=2.68D-07 DE=-5.12D-13 OVMax= 3.19D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4459191067377     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 9.39D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4459191067377     IErMin= 4 ErrMin= 9.39D-08
 ErrMax= 9.39D-08 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 7.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-02 0.649D-01 0.289D+00 0.649D+00
 Coeff:     -0.266D-02 0.649D-01 0.289D+00 0.649D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=5.94D-09 MaxDP=7.28D-08 DE=-5.12D-13 OVMax= 8.89D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4459191067     A.U. after    8 cycles
             Convg  =    0.5943D-08             -V/T =  2.0016
             S**2   =   0.0000
 KE= 7.632027412414D+01 PE=-1.994253043043D+02 EE= 3.751930861401D+01
 Leave Link  502 at Fri Jul 30 15:47:44 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:44 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:44 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:46 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.64746567D-17 2.22044605D-16-8.52537316D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.017115231    0.000000000
    2          1           0.009381212   -0.008557615    0.000000000
    3          1          -0.009381212   -0.008557615    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.017115231 RMS     0.008269159
 Leave Link  716 at Fri Jul 30 15:47:46 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.023052042 RMS     0.013347895
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    13 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53415
           R2          -0.00928   0.53415
           A1           0.03489   0.03489   0.16464
     Eigenvalues ---    0.52487   0.543431000.00000
 RFO step:  Lambda=-5.91047308D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00162269 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82420   0.00125   0.00000   0.00237   0.00237   1.82657
    R2        1.82420   0.00125   0.00000   0.00237   0.00237   1.82657
    A1        1.67552   0.02305   0.00000   0.00000   0.00000   1.67552
         Item               Value     Threshold  Converged?
 Maximum Force            0.001245     0.000450     NO 
 RMS     Force            0.001245     0.000300     NO 
 Maximum Displacement     0.001763     0.001800     YES
 RMS     Displacement     0.001623     0.001200     NO 
 Predicted change in Energy=-2.955237D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:46 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.163420    0.000000
    2          1             0        0.718309    0.483348    0.000000
    3          1             0       -0.718309    0.483348    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.966580   0.000000
     3  H    0.966580   1.436618   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    0.129354
    2          1             0        0.000000    0.718309   -0.517415
    3          1             0        0.000000   -0.718309   -0.517415
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    674.9164477    485.9364574    282.5220200
 Leave Link  202 at Fri Jul 30 15:47:47 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1279293184 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:47:47 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:47:48 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:47:48 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:47:48 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4459212235352    
 DIIS: error= 1.86D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4459212235352     IErMin= 1 ErrMin= 1.86D-04
 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.08D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.64D-05 MaxDP=1.55D-04              OVMax= 4.87D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4459218729052     Delta-E=       -0.000000649370 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4459218729052     IErMin= 2 ErrMin= 1.49D-04
 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 1.08D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com:  0.286D+00 0.714D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.286D+00 0.714D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=1.72D-04 DE=-6.49D-07 OVMax= 2.08D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4459219653810     Delta-E=       -0.000000092476 Rises=F Damp=F
 DIIS: error= 9.35D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4459219653810     IErMin= 3 ErrMin= 9.35D-05
 ErrMax= 9.35D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 3.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-01 0.419D+00 0.565D+00
 Coeff:      0.157D-01 0.419D+00 0.565D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=6.97D-06 MaxDP=8.88D-05 DE=-9.25D-08 OVMax= 1.01D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4459220725217     Delta-E=       -0.000000107141 Rises=F Damp=F
 DIIS: error= 8.25D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4459220725217     IErMin= 4 ErrMin= 8.25D-06
 ErrMax= 8.25D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.530D-02 0.884D-01 0.158D+00 0.759D+00
 Coeff:     -0.530D-02 0.884D-01 0.158D+00 0.759D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=7.34D-07 MaxDP=8.72D-06 DE=-1.07D-07 OVMax= 9.81D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4459220732428     Delta-E=       -0.000000000721 Rises=F Damp=F
 DIIS: error= 3.44D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4459220732428     IErMin= 5 ErrMin= 3.44D-07
 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 1.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-03-0.534D-02-0.895D-02 0.729D-03 0.101D+01
 Coeff:     -0.215D-03-0.534D-02-0.895D-02 0.729D-03 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=5.65D-08 MaxDP=6.64D-07 DE=-7.21D-10 OVMax= 1.24D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4459220732452     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 3.44D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4459220732452     IErMin= 6 ErrMin= 3.44D-08
 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 1.72D-14 BMatP= 2.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-04-0.454D-03-0.492D-03-0.320D-02-0.130D-01 0.102D+01
 Coeff:      0.399D-04-0.454D-03-0.492D-03-0.320D-02-0.130D-01 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.42D-09 MaxDP=4.11D-08 DE=-2.39D-12 OVMax= 8.18D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4459220732     A.U. after    6 cycles
             Convg  =    0.4418D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631593480059D+01 PE=-1.993998066609D+02 EE= 3.751002046871D+01
 Leave Link  502 at Fri Jul 30 15:47:50 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:50 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:51 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:52 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.65359705D-17-2.22044605D-16-8.52757060D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.018607867    0.000000000
    2          1           0.008386135   -0.009303933    0.000000000
    3          1          -0.008386135   -0.009303933    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018607867 RMS     0.008563706
 Leave Link  716 at Fri Jul 30 15:47:52 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.022878886 RMS     0.013209132
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    13 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 3.36D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53277
           R2          -0.01066   0.53277
           A1           0.03649   0.03649   0.16510
     Eigenvalues ---    0.52211   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00532.
 Iteration  1 RMS(Cart)=  0.00000864 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82657   0.00001   0.00001   0.00000   0.00001   1.82658
    R2        1.82657   0.00001   0.00001   0.00000   0.00001   1.82658
    A1        1.67552   0.02288   0.00000   0.00000   0.00000   1.67552
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.000009     0.001800     YES
 RMS     Displacement     0.000009     0.001200     YES
 Predicted change in Energy=-8.258407D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9666         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9666         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               96.0            -DE/DX =    0.0229              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02068990 RMS(Int)=  0.00022714
 Iteration  2 RMS(Cart)=  0.00018999 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:53 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.171715    0.000000
    2          1             0        0.706917    0.487496    0.000000
    3          1             0       -0.706917    0.487496    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.966587   0.000000
     3  H    0.966587   1.413834   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    0.131842
    2          1             0        0.000000    0.706917   -0.527368
    3          1             0        0.000000   -0.706917   -0.527368
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    649.6794573    501.7246803    283.0980082
 Leave Link  202 at Fri Jul 30 15:47:53 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1338047986 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:47:53 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:47:54 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:47:54 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4927127971014    
 Leave Link  401 at Fri Jul 30 15:47:55 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4449613341570    
 DIIS: error= 1.19D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4449613341570     IErMin= 1 ErrMin= 1.19D-03
 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 5.32D-05 BMatP= 5.32D-05
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 GapD=    0.327 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.18D-04 MaxDP=4.74D-03              OVMax= 3.68D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4450207332839     Delta-E=       -0.000059399127 Rises=F Damp=F
 DIIS: error= 2.58D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4450207332839     IErMin= 2 ErrMin= 2.58D-04
 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 5.32D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
 Coeff-Com: -0.358D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.358D-02 0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.41D-05 MaxDP=4.83D-04 DE=-5.94D-05 OVMax= 6.02D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4450200646202     Delta-E=        0.000000668664 Rises=F Damp=F
 DIIS: error= 3.71D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4450207332839     IErMin= 2 ErrMin= 2.58D-04
 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 1.30D-06
 IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01
 Coeff-Com: -0.229D-01 0.603D+00 0.420D+00
 Coeff-En:   0.000D+00 0.623D+00 0.377D+00
 Coeff:     -0.784D-02 0.616D+00 0.392D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=3.24D-04 DE= 6.69D-07 OVMax= 3.58D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4450217037937     Delta-E=       -0.000001639174 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4450217037937     IErMin= 4 ErrMin= 1.23D-05
 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 1.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-03-0.231D-01-0.523D-01 0.108D+01
 Coeff:     -0.454D-03-0.231D-01-0.523D-01 0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.06D-06 MaxDP=2.52D-05 DE=-1.64D-06 OVMax= 2.19D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4450104546347     Delta-E=        0.000011249159 Rises=F Damp=F
 DIIS: error= 6.06D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4450104546347     IErMin= 1 ErrMin= 6.06D-06
 ErrMax= 6.06D-06 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 4.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.06D-06 MaxDP=2.52D-05 DE= 1.12D-05 OVMax= 2.59D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4450104547420     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 3.05D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4450104547420     IErMin= 2 ErrMin= 3.05D-07
 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 4.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.730D-02 0.993D+00
 Coeff:      0.730D-02 0.993D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.48D-08 MaxDP=5.71D-07 DE=-1.07D-10 OVMax= 7.41D-07

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4450104547418     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 3.24D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4450104547420     IErMin= 2 ErrMin= 3.05D-07
 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-02 0.489D+00 0.515D+00
 Coeff:     -0.379D-02 0.489D+00 0.515D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=3.28D-07 DE= 1.71D-13 OVMax= 3.54D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4450104547430     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 7.49D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4450104547430     IErMin= 4 ErrMin= 7.49D-08
 ErrMax= 7.49D-08 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-02-0.291D-03 0.210D+00 0.792D+00
 Coeff:     -0.160D-02-0.291D-03 0.210D+00 0.792D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=5.92D-09 MaxDP=7.19D-08 DE=-1.17D-12 OVMax= 1.03D-07

 SCF Done:  E(RB+HF-LYP) =  -76.4450104547     A.U. after    8 cycles
             Convg  =    0.5919D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631895675028D+01 PE=-1.994057503388D+02 EE= 3.750797833521D+01
 Leave Link  502 at Fri Jul 30 15:47:56 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:47:57 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:47:57 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:47:58 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.56029484D-17 4.44089210D-16-8.61531365D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.021756416    0.000000000
    2          1           0.011926072   -0.010878208    0.000000000
    3          1          -0.011926072   -0.010878208    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021756416 RMS     0.010511765
 Leave Link  716 at Fri Jul 30 15:47:59 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.029388607 RMS     0.017000855
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    14 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53277
           R2          -0.01066   0.53277
           A1           0.03649   0.03649   0.16510
     Eigenvalues ---    0.52211   0.543431000.00000
 RFO step:  Lambda=-6.50623264D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00169285 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82658   0.00130   0.00000   0.00250   0.00250   1.82908
    R2        1.82658   0.00130   0.00000   0.00250   0.00250   1.82908
    A1        1.64061   0.02939   0.00000   0.00000   0.00000   1.64061
         Item               Value     Threshold  Converged?
 Maximum Force            0.001303     0.000450     NO 
 RMS     Force            0.001303     0.000300     NO 
 Maximum Displacement     0.001826     0.001800     NO 
 RMS     Displacement     0.001693     0.001200     NO 
 Predicted change in Energy=-3.253116D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:47:59 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.172315    0.000000
    2          1             0        0.707883    0.487796    0.000000
    3          1             0       -0.707883    0.487796    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.967908   0.000000
     3  H    0.967908   1.415766   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    0.132022
    2          1             0        0.000000    0.707883   -0.528089
    3          1             0        0.000000   -0.707883   -0.528089
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    647.9074559    500.3562257    282.3258581
 Leave Link  202 at Fri Jul 30 15:47:59 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1213400624 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:00 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:00 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:01 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:48:01 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4450127860405    
 DIIS: error= 1.97D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4450127860405     IErMin= 1 ErrMin= 1.97D-04
 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.20D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=2.77D-05 MaxDP=1.61D-04              OVMax= 5.09D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4450135067962     Delta-E=       -0.000000720756 Rises=F Damp=F
 DIIS: error= 1.54D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4450135067962     IErMin= 2 ErrMin= 1.54D-04
 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 1.20D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
 Coeff-Com:  0.281D+00 0.719D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.281D+00 0.719D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=1.54D-05 MaxDP=1.79D-04 DE=-7.21D-07 OVMax= 2.17D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4450136016065     Delta-E=       -0.000000094810 Rises=F Damp=F
 DIIS: error= 9.84D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4450136016065     IErMin= 3 ErrMin= 9.84D-05
 ErrMax= 9.84D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 3.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-01 0.424D+00 0.560D+00
 Coeff:      0.165D-01 0.424D+00 0.560D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=7.41D-06 MaxDP=9.58D-05 DE=-9.48D-08 OVMax= 1.07D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4450137203728     Delta-E=       -0.000000118766 Rises=F Damp=F
 DIIS: error= 9.17D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4450137203728     IErMin= 4 ErrMin= 9.17D-06
 ErrMax= 9.17D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.545D-02 0.908D-01 0.161D+00 0.753D+00
 Coeff:     -0.545D-02 0.908D-01 0.161D+00 0.753D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=8.38D-07 MaxDP=1.02D-05 DE=-1.19D-07 OVMax= 1.09D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4450137212601     Delta-E=       -0.000000000887 Rises=F Damp=F
 DIIS: error= 3.56D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4450137212601     IErMin= 5 ErrMin= 3.56D-07
 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-03-0.546D-02-0.928D-02-0.231D-02 0.102D+01
 Coeff:     -0.192D-03-0.546D-02-0.928D-02-0.231D-02 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=5.89D-08 MaxDP=6.84D-07 DE=-8.87D-10 OVMax= 1.32D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4450137212628     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 3.64D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4450137212628     IErMin= 6 ErrMin= 3.64D-08
 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 2.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-04-0.466D-03-0.500D-03-0.314D-02-0.125D-01 0.102D+01
 Coeff:      0.397D-04-0.466D-03-0.500D-03-0.314D-02-0.125D-01 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.58D-09 MaxDP=4.31D-08 DE=-2.73D-12 OVMax= 8.37D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4450137213     A.U. after    6 cycles
             Convg  =    0.4580D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631441035941D+01 PE=-1.993789845034D+02 EE= 3.749822036027D+01
 Leave Link  502 at Fri Jul 30 15:48:03 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:48:03 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:04 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:48:05 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.56645107D-17-8.88178420D-16-8.61764025D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.023339378    0.000000000
    2          1           0.010892239   -0.011669689    0.000000000
    3          1          -0.010892239   -0.011669689    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023339378 RMS     0.010823696
 Leave Link  716 at Fri Jul 30 15:48:05 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.029197901 RMS     0.016857417
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    14 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 3.53D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53130
           R2          -0.01213   0.53130
           A1           0.03820   0.03820   0.16562
     Eigenvalues ---    0.51916   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00571.
 Iteration  1 RMS(Cart)=  0.00000967 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82908   0.00001   0.00001   0.00000   0.00001   1.82909
    R2        1.82908   0.00001   0.00001   0.00000   0.00001   1.82909
    A1        1.64061   0.02920   0.00000   0.00000   0.00000   1.64061
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.000010     0.001800     YES
 RMS     Displacement     0.000010     0.001200     YES
 Predicted change in Energy=-1.046353D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9679         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9679         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               94.0            -DE/DX =    0.0292              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02090750 RMS(Int)=  0.00022745
 Iteration  2 RMS(Cart)=  0.00018867 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:48:05 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.180488    0.000000
    2          1             0        0.696260    0.491882    0.000000
    3          1             0       -0.696260    0.491882    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.967915   0.000000
     3  H    0.967915   1.392520   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    0.134474
    2          1             0        0.000000    0.696260   -0.537896
    3          1             0        0.000000   -0.696260   -0.537896
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    624.4969462    517.2009126    282.9035616
 Leave Link  202 at Fri Jul 30 15:48:06 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1275114053 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:06 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:07 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:07 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4913050158493    
 Leave Link  401 at Fri Jul 30 15:48:07 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4438281604746    
 DIIS: error= 1.24D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4438281604746     IErMin= 1 ErrMin= 1.24D-03
 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 5.46D-05
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 GapD=    0.326 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.11D-04 MaxDP=4.67D-03              OVMax= 3.67D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4438888275089     Delta-E=       -0.000060667034 Rises=F Damp=F
 DIIS: error= 2.87D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4438888275089     IErMin= 2 ErrMin= 2.87D-04
 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.46D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
 Coeff-Com:  0.343D-02 0.997D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.342D-02 0.997D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 RMSDP=4.74D-05 MaxDP=5.26D-04 DE=-6.07D-05 OVMax= 6.70D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4438879798613     Delta-E=        0.000000847648 Rises=F Damp=F
 DIIS: error= 4.08D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4438888275089     IErMin= 2 ErrMin= 2.87D-04
 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 1.56D-06
 IDIUse=3 WtCom= 3.31D-01 WtEn= 6.69D-01
 Coeff-Com: -0.230D-01 0.602D+00 0.421D+00
 Coeff-En:   0.000D+00 0.628D+00 0.372D+00
 Coeff:     -0.762D-02 0.619D+00 0.389D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=2.76D-05 MaxDP=3.60D-04 DE= 8.48D-07 OVMax= 3.92D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4438899675834     Delta-E=       -0.000001987722 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4438899675834     IErMin= 4 ErrMin= 1.89D-05
 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 7.00D-09 BMatP= 1.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-03-0.221D-01-0.654D-01 0.109D+01
 Coeff:     -0.456D-03-0.221D-01-0.654D-01 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=2.97D-05 DE=-1.99D-06 OVMax= 2.61D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4438780852541     Delta-E=        0.000011882329 Rises=F Damp=F
 DIIS: error= 6.47D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4438780852541     IErMin= 1 ErrMin= 6.47D-06
 ErrMax= 6.47D-06 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 4.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=2.97D-05 DE= 1.19D-05 OVMax= 3.08D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4438780853605     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 5.79D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4438780853605     IErMin= 2 ErrMin= 5.79D-07
 ErrMax= 5.79D-07 EMaxC= 1.00D-01 BMatC= 7.30D-12 BMatP= 4.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-01 0.963D+00
 Coeff:      0.367D-01 0.963D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.53D-06 DE=-1.06D-10 OVMax= 1.49D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4438780853579     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 7.61D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4438780853605     IErMin= 2 ErrMin= 5.79D-07
 ErrMax= 7.61D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 7.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-03 0.550D+00 0.451D+00
 Coeff:     -0.572D-03 0.550D+00 0.451D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=5.80D-08 MaxDP=7.53D-07 DE= 2.57D-12 OVMax= 8.21D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4438780853649     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 6.59D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4438780853649     IErMin= 4 ErrMin= 6.59D-08
 ErrMax= 6.59D-08 EMaxC= 1.00D-01 BMatC= 8.84D-14 BMatP= 7.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-02 0.423D-01 0.107D+00 0.852D+00
 Coeff:     -0.173D-02 0.423D-01 0.107D+00 0.852D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=4.52D-09 MaxDP=5.27D-08 DE=-6.99D-12 OVMax= 7.93D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4438780854     A.U. after    8 cycles
             Convg  =    0.4525D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631741695023D+01 PE=-1.993851612126D+02 EE= 3.749635477169D+01
 Leave Link  502 at Fri Jul 30 15:48:09 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:48:10 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:10 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:48:11 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.47531121D-17 0.00000000D+00-8.70273776D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.026344399    0.000000000
    2          1           0.014617785   -0.013172200    0.000000000
    3          1          -0.014617785   -0.013172200    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026344399 RMS     0.012773237
 Leave Link  716 at Fri Jul 30 15:48:11 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.035904494 RMS     0.020759408
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    15 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.53130
           R2          -0.01213   0.53130
           A1           0.03820   0.03820   0.16562
     Eigenvalues ---    0.51916   0.543431000.00000
 RFO step:  Lambda=-7.17756360D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00176800 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.82909   0.00136   0.00000   0.00263   0.00263   1.83172
    R2        1.82909   0.00136   0.00000   0.00263   0.00263   1.83172
    A1        1.60570   0.03590   0.00000   0.00000   0.00000   1.60570
         Item               Value     Threshold  Converged?
 Maximum Force            0.001365     0.000450     NO 
 RMS     Force            0.001365     0.000300     NO 
 Maximum Displacement     0.001891     0.001800     NO 
 RMS     Displacement     0.001768     0.001200     NO 
 Predicted change in Energy=-3.588782D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:48:12 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.181132    0.000000
    2          1             0        0.697261    0.492205    0.000000
    3          1             0       -0.697261    0.492205    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.969306   0.000000
     3  H    0.969306   1.394521   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    0.134667
    2          1             0        0.000000    0.697261   -0.538669
    3          1             0        0.000000   -0.697261   -0.538669
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    622.7054962    515.7172552    282.0920163
 Leave Link  202 at Fri Jul 30 15:48:12 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1144102821 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:12 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:13 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:13 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:48:14 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4438806578668    
 DIIS: error= 2.09D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4438806578668     IErMin= 1 ErrMin= 2.09D-04
 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.33D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=1.68D-04              OVMax= 5.32D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4438814600642     Delta-E=       -0.000000802197 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4438814600642     IErMin= 2 ErrMin= 1.60D-04
 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 3.60D-07 BMatP= 1.33D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com:  0.276D+00 0.724D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.275D+00 0.725D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=1.87D-04 DE=-8.02D-07 OVMax= 2.28D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4438815572971     Delta-E=       -0.000000097233 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4438815572971     IErMin= 3 ErrMin= 1.03D-04
 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 3.60D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com:  0.172D-01 0.428D+00 0.555D+00
 Coeff-En:   0.000D+00 0.379D+00 0.621D+00
 Coeff:      0.172D-01 0.428D+00 0.555D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=7.90D-06 MaxDP=1.03D-04 DE=-9.72D-08 OVMax= 1.14D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4438816890450     Delta-E=       -0.000000131748 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4438816890450     IErMin= 4 ErrMin= 1.02D-05
 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 2.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.561D-02 0.931D-01 0.164D+00 0.748D+00
 Coeff:     -0.561D-02 0.931D-01 0.164D+00 0.748D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=9.54D-07 MaxDP=1.19D-05 DE=-1.32D-07 OVMax= 1.22D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4438816901413     Delta-E=       -0.000000001096 Rises=F Damp=F
 DIIS: error= 3.70D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4438816901413     IErMin= 5 ErrMin= 3.70D-07
 ErrMax= 3.70D-07 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 1.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-03-0.558D-02-0.962D-02-0.500D-02 0.102D+01
 Coeff:     -0.170D-03-0.558D-02-0.962D-02-0.500D-02 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=6.17D-08 MaxDP=7.10D-07 DE=-1.10D-09 OVMax= 1.40D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4438816901446     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 3.86D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4438816901446     IErMin= 6 ErrMin= 3.86D-08
 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 2.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-04-0.478D-03-0.509D-03-0.312D-02-0.122D-01 0.102D+01
 Coeff:      0.396D-04-0.478D-03-0.509D-03-0.312D-02-0.122D-01 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=4.78D-09 MaxDP=4.54D-08 DE=-3.31D-12 OVMax= 8.61D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4438816901     A.U. after    6 cycles
             Convg  =    0.4779D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631264946180D+01 PE=-1.993570292878D+02 EE= 3.748608785375D+01
 Leave Link  502 at Fri Jul 30 15:48:15 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:48:16 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:16 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:48:17 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.48149352D-17 2.22044605D-16-8.70519783D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.028023429    0.000000000
    2          1           0.013542488   -0.014011715    0.000000000
    3          1          -0.013542488   -0.014011715    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.028023429 RMS     0.013101174
 Leave Link  716 at Fri Jul 30 15:48:18 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.035694043 RMS     0.020607967
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    15 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 3.72D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52972
           R2          -0.01371   0.52972
           A1           0.04002   0.04002   0.16621
     Eigenvalues ---    0.51601   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00614.
 Iteration  1 RMS(Cart)=  0.00001086 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.83172   0.00001   0.00002   0.00000   0.00002   1.83174
    R2        1.83172   0.00001   0.00002   0.00000   0.00002   1.83174
    A1        1.60570   0.03569   0.00000   0.00000   0.00000   1.60570
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.000012     0.001800     YES
 RMS     Displacement     0.000011     0.001200     YES
 Predicted change in Energy=-1.333516D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9693         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9693         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               92.0            -DE/DX =    0.0357              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02112593 RMS(Int)=  0.00022778
 Iteration  2 RMS(Cart)=  0.00018735 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:48:18 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.189181    0.000000
    2          1             0        0.685409    0.496229    0.000000
    3          1             0       -0.685409    0.496229    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.969315   0.000000
     3  H    0.969315   1.370818   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    0.137082
    2          1             0        0.000000    0.685409   -0.548327
    3          1             0        0.000000   -0.685409   -0.548327
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    600.9627876    533.7061139    282.6705778
 Leave Link  202 at Fri Jul 30 15:48:18 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1208946888 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:19 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:19 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:20 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4896853165305    
 Leave Link  401 at Fri Jul 30 15:48:20 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4424644885014    
 DIIS: error= 1.29D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4424644885014     IErMin= 1 ErrMin= 1.29D-03
 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 5.62D-05 BMatP= 5.62D-05
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 GapD=    0.325 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.04D-04 MaxDP=4.57D-03              OVMax= 3.66D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4425265932057     Delta-E=       -0.000062104704 Rises=F Damp=F
 DIIS: error= 3.19D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4425265932057     IErMin= 2 ErrMin= 3.19D-04
 ErrMax= 3.19D-04 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 5.62D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03
 Coeff-Com:  0.115D-01 0.989D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.114D-01 0.989D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=5.14D-05 MaxDP=5.73D-04 DE=-6.21D-05 OVMax= 7.45D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4425255438515     Delta-E=        0.000001049354 Rises=F Damp=F
 DIIS: error= 4.46D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4425265932057     IErMin= 2 ErrMin= 3.19D-04
 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 1.87D-06
 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01
 Coeff-Com: -0.230D-01 0.601D+00 0.422D+00
 Coeff-En:   0.000D+00 0.630D+00 0.370D+00
 Coeff:     -0.740D-02 0.620D+00 0.387D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=3.03D-05 MaxDP=4.00D-04 DE= 1.05D-06 OVMax= 4.30D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4425279400349     Delta-E=       -0.000002396183 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4425279400349     IErMin= 4 ErrMin= 2.52D-05
 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.530D-03-0.190D-01-0.736D-01 0.109D+01
 Coeff:     -0.530D-03-0.190D-01-0.736D-01 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=3.37D-05 DE=-2.40D-06 OVMax= 3.03D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4425159342059     Delta-E=        0.000012005829 Rises=F Damp=F
 DIIS: error= 6.13D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4425159342059     IErMin= 1 ErrMin= 6.13D-06
 ErrMax= 6.13D-06 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 4.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=3.37D-05 DE= 1.20D-05 OVMax= 3.63D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4425159343135     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 9.61D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4425159343135     IErMin= 2 ErrMin= 9.61D-07
 ErrMax= 9.61D-07 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 4.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.799D-01 0.920D+00
 Coeff:      0.799D-01 0.920D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=2.47D-06 DE=-1.08D-10 OVMax= 2.25D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4425159343084     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4425159343135     IErMin= 2 ErrMin= 9.61D-07
 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 1.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-02 0.540D+00 0.457D+00
 Coeff:      0.289D-02 0.540D+00 0.457D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=8.66D-08 MaxDP=1.13D-06 DE= 5.12D-12 OVMax= 1.24D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4425159343242     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 9.23D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4425159343242     IErMin= 4 ErrMin= 9.23D-08
 ErrMax= 9.23D-08 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 1.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-02 0.100D+00 0.133D+00 0.770D+00
 Coeff:     -0.202D-02 0.100D+00 0.133D+00 0.770D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=5.87D-09 MaxDP=6.49D-08 DE=-1.58D-11 OVMax= 8.68D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4425159343     A.U. after    8 cycles
             Convg  =    0.5875D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631565532725D+01 PE=-1.993634541578D+02 EE= 3.748438820739D+01
 Leave Link  502 at Fri Jul 30 15:48:22 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:48:22 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:23 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:48:24 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.39253924D-17 1.55431223D-15-8.78801616D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.030861181    0.000000000
    2          1           0.017453612   -0.015430590    0.000000000
    3          1          -0.017453612   -0.015430590    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.030861181 RMS     0.015047613
 Leave Link  716 at Fri Jul 30 15:48:24 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.042592793 RMS     0.024618683
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    16 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52972
           R2          -0.01371   0.52972
           A1           0.04002   0.04002   0.16621
     Eigenvalues ---    0.51601   0.543431000.00000
 RFO step:  Lambda=-7.93120902D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00184810 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.83174   0.00143   0.00000   0.00277   0.00277   1.83451
    R2        1.83174   0.00143   0.00000   0.00277   0.00277   1.83451
    A1        1.57080   0.04259   0.00000   0.00000   0.00000   1.57080
         Item               Value     Threshold  Converged?
 Maximum Force            0.001430     0.000450     NO 
 RMS     Force            0.001430     0.000300     NO 
 Maximum Displacement     0.001960     0.001800     NO 
 RMS     Displacement     0.001848     0.001200     NO 
 Predicted change in Energy=-3.965605D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:48:24 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.189872    0.000000
    2          1             0        0.686447    0.496574    0.000000
    3          1             0       -0.686447    0.496574    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.970782   0.000000
     3  H    0.970782   1.372893   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    0.137289
    2          1             0        0.000000    0.686447   -0.549157
    3          1             0        0.000000   -0.686447   -0.549157
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    599.1479154    532.0943529    281.8169293
 Leave Link  202 at Fri Jul 30 15:48:25 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1071119925 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:25 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:26 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:26 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:48:26 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4425187769795    
 DIIS: error= 2.21D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4425187769795     IErMin= 1 ErrMin= 2.21D-04
 ErrMax= 2.21D-04 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.48D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=3.05D-05 MaxDP=1.75D-04              OVMax= 5.58D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4425196718251     Delta-E=       -0.000000894846 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4425196718251     IErMin= 2 ErrMin= 1.66D-04
 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 1.48D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com:  0.271D+00 0.729D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.270D+00 0.730D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=1.95D-04 DE=-8.95D-07 OVMax= 2.39D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4425197715986     Delta-E=       -0.000000099773 Rises=F Damp=F
 DIIS: error= 1.09D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4425197715986     IErMin= 3 ErrMin= 1.09D-04
 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 3.87D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com:  0.180D-01 0.431D+00 0.551D+00
 Coeff-En:   0.000D+00 0.386D+00 0.614D+00
 Coeff:      0.180D-01 0.431D+00 0.551D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=8.42D-06 MaxDP=1.11D-04 DE=-9.98D-08 OVMax= 1.21D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4425199177827     Delta-E=       -0.000000146184 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4425199177827     IErMin= 4 ErrMin= 1.14D-05
 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 2.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.577D-02 0.954D-01 0.168D+00 0.743D+00
 Coeff:     -0.577D-02 0.954D-01 0.168D+00 0.743D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.38D-05 DE=-1.46D-07 OVMax= 1.36D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4425199191355     Delta-E=       -0.000000001353 Rises=F Damp=F
 DIIS: error= 3.87D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4425199191355     IErMin= 5 ErrMin= 3.87D-07
 ErrMax= 3.87D-07 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 1.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-03-0.569D-02-0.997D-02-0.736D-02 0.102D+01
 Coeff:     -0.148D-03-0.569D-02-0.997D-02-0.736D-02 0.102D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=6.50D-08 MaxDP=7.41D-07 DE=-1.35D-09 OVMax= 1.50D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4425199191392     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 4.11D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4425199191392     IErMin= 6 ErrMin= 4.11D-08
 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 3.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-04-0.492D-03-0.520D-03-0.311D-02-0.121D-01 0.102D+01
 Coeff:      0.397D-04-0.492D-03-0.520D-03-0.311D-02-0.121D-01 0.102D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=5.02D-09 MaxDP=4.80D-08 DE=-3.62D-12 OVMax= 8.90D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4425199191     A.U. after    6 cycles
             Convg  =    0.5018D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631065278898D+01 PE=-1.993338624916D+02 EE= 3.747357779103D+01
 Leave Link  502 at Fri Jul 30 15:48:28 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:48:29 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:29 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:48:30 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.39874877D-17 4.44089210D-16-8.79061262D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.032641946    0.000000000
    2          1           0.016334218   -0.016320973    0.000000000
    3          1          -0.016334218   -0.016320973    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.032641946 RMS     0.015390684
 Leave Link  716 at Fri Jul 30 15:48:30 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.042360181 RMS     0.024456663
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    16 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.00D+00 RLast= 3.92D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52804
           R2          -0.01539   0.52804
           A1           0.04196   0.04196   0.16687
     Eigenvalues ---    0.51264   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00662.
 Iteration  1 RMS(Cart)=  0.00001224 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.83451   0.00001   0.00002   0.00000   0.00002   1.83453
    R2        1.83451   0.00001   0.00002   0.00000   0.00002   1.83453
    A1        1.57080   0.04236   0.00000   0.00000   0.00000   1.57080
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.000013     0.001800     YES
 RMS     Displacement     0.000012     0.001200     YES
 Predicted change in Energy=-1.710985D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9708         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9708         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               90.0            -DE/DX =    0.0424              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02134516 RMS(Int)=  0.00022813
 Iteration  2 RMS(Cart)=  0.00018601 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:48:31 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.197794    0.000000
    2          1             0        0.674369    0.500535    0.000000
    3          1             0       -0.674369    0.500535    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.970792   0.000000
     3  H    0.970792   1.348737   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    0.139666
    2          1             0        0.000000    0.674369   -0.558663
    3          1             0        0.000000   -0.674369   -0.558663
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    578.9315026    551.3246535    282.3954626
 Leave Link  202 at Fri Jul 30 15:48:31 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1139280426 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:31 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:32 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:32 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4878496697935    
 Leave Link  401 at Fri Jul 30 15:48:33 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4408645194916    
 DIIS: error= 1.34D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4408645194916     IErMin= 1 ErrMin= 1.34D-03
 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 5.80D-05 BMatP= 5.80D-05
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 GapD=    0.325 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.95D-04 MaxDP=4.46D-03              OVMax= 3.66D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4409282560057     Delta-E=       -0.000063736514 Rises=F Damp=F
 DIIS: error= 3.53D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4409282560057     IErMin= 2 ErrMin= 3.53D-04
 ErrMax= 3.53D-04 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 5.80D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03
 Coeff-Com:  0.206D-01 0.979D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.205D-01 0.980D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 RMSDP=5.61D-05 MaxDP=6.24D-04 DE=-6.37D-05 OVMax= 8.28D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4409269817377     Delta-E=        0.000001274268 Rises=F Damp=F
 DIIS: error= 4.87D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4409282560057     IErMin= 2 ErrMin= 3.53D-04
 ErrMax= 4.87D-04 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 2.26D-06
 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01
 Coeff-Com: -0.231D-01 0.599D+00 0.424D+00
 Coeff-En:   0.000D+00 0.630D+00 0.370D+00
 Coeff:     -0.720D-02 0.620D+00 0.387D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=3.32D-05 MaxDP=4.43D-04 DE= 1.27D-06 OVMax= 4.71D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4409298553471     Delta-E=       -0.000002873609 Rises=F Damp=F
 DIIS: error= 3.11D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4409298553471     IErMin= 4 ErrMin= 3.11D-05
 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 2.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-03-0.141D-01-0.773D-01 0.109D+01
 Coeff:     -0.679D-03-0.141D-01-0.773D-01 0.109D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=3.74D-05 DE=-2.87D-06 OVMax= 3.43D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4409182056523     Delta-E=        0.000011649695 Rises=F Damp=F
 DIIS: error= 5.06D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4409182056523     IErMin= 1 ErrMin= 5.06D-06
 ErrMax= 5.06D-06 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 3.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=3.74D-05 DE= 1.16D-05 OVMax= 4.11D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4409182057617     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4409182057617     IErMin= 2 ErrMin= 1.36D-06
 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 3.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D+00 0.860D+00
 Coeff:      0.140D+00 0.860D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=2.23D-07 MaxDP=3.31D-06 DE=-1.09D-10 OVMax= 2.92D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4409182057583     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4409182057617     IErMin= 2 ErrMin= 1.36D-06
 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 3.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.902D-02 0.512D+00 0.479D+00
 Coeff:      0.902D-02 0.512D+00 0.479D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.38D-06 DE= 3.35D-12 OVMax= 1.54D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4409182057826     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4409182057826     IErMin= 4 ErrMin= 1.22D-07
 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 3.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-02 0.115D+00 0.151D+00 0.737D+00
 Coeff:     -0.286D-02 0.115D+00 0.151D+00 0.737D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=8.11D-09 MaxDP=8.24D-08 DE=-2.43D-11 OVMax= 1.08D-07

 SCF Done:  E(RB+HF-LYP) =  -76.4409182058     A.U. after    8 cycles
             Convg  =    0.8114D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631367448341D+01 PE=-1.993405546481D+02 EE= 3.747203391635D+01
 Leave Link  502 at Fri Jul 30 15:48:34 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:48:35 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:35 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:48:36 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.31193027D-17-6.66133815D-16-8.87147608D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.035287802    0.000000000
    2          1           0.020430137   -0.017643901    0.000000000
    3          1          -0.020430137   -0.017643901    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.035287802 RMS     0.017328924
 Leave Link  716 at Fri Jul 30 15:48:37 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.049445537 RMS     0.028573654
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    17 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52804
           R2          -0.01539   0.52804
           A1           0.04196   0.04196   0.16687
     Eigenvalues ---    0.51264   0.543431000.00000
 RFO step:  Lambda=-8.77809185D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00193355 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.83453   0.00150   0.00000   0.00293   0.00293   1.83746
    R2        1.83453   0.00150   0.00000   0.00293   0.00293   1.83746
    A1        1.53589   0.04945   0.00000   0.00000   0.00000   1.53589
         Item               Value     Threshold  Converged?
 Maximum Force            0.001500     0.000450     NO 
 RMS     Force            0.001500     0.000300     NO 
 Maximum Displacement     0.002033     0.001800     NO 
 RMS     Displacement     0.001934     0.001200     NO 
 Predicted change in Energy=-4.389046D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:48:37 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.198536    0.000000
    2          1             0        0.675444    0.500907    0.000000
    3          1             0       -0.675444    0.500907    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.972340   0.000000
     3  H    0.972340   1.350888   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    0.139889
    2          1             0        0.000000    0.675444   -0.559554
    3          1             0        0.000000   -0.675444   -0.559554
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    577.0891865    549.5701898    281.4968041
 Leave Link  202 at Fri Jul 30 15:48:37 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0994149990 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:38 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:38 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:39 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:48:39 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4409213510230    
 DIIS: error= 2.35D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4409213510230     IErMin= 1 ErrMin= 2.35D-04
 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.64D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=1.82D-04              OVMax= 5.86D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4409223515203     Delta-E=       -0.000001000497 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4409223515203     IErMin= 2 ErrMin= 1.72D-04
 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 1.64D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03
 Coeff-Com:  0.265D+00 0.735D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.265D+00 0.735D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=2.03D-04 DE=-1.00D-06 OVMax= 2.51D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4409224540007     Delta-E=       -0.000000102480 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4409224540007     IErMin= 3 ErrMin= 1.15D-04
 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 4.16D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
 Coeff-Com:  0.188D-01 0.435D+00 0.546D+00
 Coeff-En:   0.000D+00 0.393D+00 0.607D+00
 Coeff:      0.188D-01 0.435D+00 0.546D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=8.97D-06 MaxDP=1.19D-04 DE=-1.02D-07 OVMax= 1.29D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4409226162323     Delta-E=       -0.000000162232 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4409226162323     IErMin= 4 ErrMin= 1.26D-05
 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.594D-02 0.976D-01 0.171D+00 0.737D+00
 Coeff:     -0.594D-02 0.976D-01 0.171D+00 0.737D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.58D-05 DE=-1.62D-07 OVMax= 1.52D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4409226179029     Delta-E=       -0.000000001671 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4409226179029     IErMin= 5 ErrMin= 4.06D-07
 ErrMax= 4.06D-07 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03-0.580D-02-0.103D-01-0.939D-02 0.103D+01
 Coeff:     -0.128D-03-0.580D-02-0.103D-01-0.939D-02 0.103D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=6.87D-08 MaxDP=7.82D-07 DE=-1.67D-09 OVMax= 1.60D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4409226179069     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 4.38D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4409226179069     IErMin= 6 ErrMin= 4.38D-08
 ErrMax= 4.38D-08 EMaxC= 1.00D-01 BMatC= 2.85D-14 BMatP= 3.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-04-0.507D-03-0.533D-03-0.313D-02-0.121D-01 0.102D+01
 Coeff:      0.400D-04-0.507D-03-0.533D-03-0.313D-02-0.121D-01 0.102D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=5.30D-09 MaxDP=5.10D-08 DE=-3.95D-12 OVMax= 9.25D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4409226179     A.U. after    6 cycles
             Convg  =    0.5304D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.630842198994D+01 PE=-1.993094017921D+02 EE= 3.746064218530D+01
 Leave Link  502 at Fri Jul 30 15:48:40 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:48:41 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:41 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:48:43 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.31817001D-17 4.44089210D-16-8.87421241D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.037176265    0.000000000
    2          1           0.019263801   -0.018588133    0.000000000
    3          1          -0.019263801   -0.018588133    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.037176265 RMS     0.017686467
 Leave Link  716 at Fri Jul 30 15:48:43 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.049188010 RMS     0.028398712
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    17 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.01D+00 RLast= 4.14D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52623
           R2          -0.01720   0.52623
           A1           0.04401   0.04401   0.16761
     Eigenvalues ---    0.50904   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00714.
 Iteration  1 RMS(Cart)=  0.00001380 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.83746   0.00001   0.00002   0.00000   0.00002   1.83748
    R2        1.83746   0.00001   0.00002   0.00000   0.00002   1.83748
    A1        1.53589   0.04919   0.00000   0.00000   0.00000   1.53589
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.000015     0.001800     YES
 RMS     Displacement     0.000014     0.001200     YES
 Predicted change in Energy=-2.197525D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9723         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9723         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               88.0            -DE/DX =    0.0492              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02156517 RMS(Int)=  0.00022849
 Iteration  2 RMS(Cart)=  0.00018468 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:48:43 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.206329    0.000000
    2          1             0        0.663142    0.504803    0.000000
    3          1             0       -0.663142    0.504803    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.972351   0.000000
     3  H    0.972351   1.326284   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    0.142227
    2          1             0        0.000000    0.663142   -0.568906
    3          1             0        0.000000   -0.663142   -0.568906
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    570.1500647    558.2726007    282.0744116
 Leave Link  202 at Fri Jul 30 15:48:44 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1065831047 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:44 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:44 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:45 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4857908401795    
 Leave Link  401 at Fri Jul 30 15:48:45 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4390228189180    
 DIIS: error= 1.40D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4390228189180     IErMin= 1 ErrMin= 1.40D-03
 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 6.02D-05 BMatP= 6.02D-05
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 GapD=    0.324 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.87D-04 MaxDP=4.33D-03              OVMax= 3.67D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4390884047387     Delta-E=       -0.000065585821 Rises=F Damp=F
 DIIS: error= 3.90D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4390884047387     IErMin= 2 ErrMin= 3.90D-04
 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 6.02D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
 Coeff-Com:  0.307D-01 0.969D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.306D-01 0.969D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 RMSDP=6.14D-05 MaxDP=6.78D-04 DE=-6.56D-05 OVMax= 9.20D-04

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4390868829363     Delta-E=        0.000001521802 Rises=F Damp=F
 DIIS: error= 5.31D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4390884047387     IErMin= 2 ErrMin= 3.90D-04
 ErrMax= 5.31D-04 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 2.73D-06
 IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01
 Coeff-Com: -0.231D-01 0.596D+00 0.427D+00
 Coeff-En:   0.000D+00 0.628D+00 0.372D+00
 Coeff:     -0.700D-02 0.618D+00 0.389D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=3.65D-05 MaxDP=4.90D-04 DE= 1.52D-06 OVMax= 5.16D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4390903126211     Delta-E=       -0.000003429685 Rises=F Damp=F
 DIIS: error= 3.65D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4390903126211     IErMin= 4 ErrMin= 3.65D-05
 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 2.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.890D-03-0.767D-02-0.772D-01 0.109D+01
 Coeff:     -0.890D-03-0.767D-02-0.772D-01 0.109D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=3.19D-06 MaxDP=4.07D-05 DE=-3.43D-06 OVMax= 3.80D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4390794068021     Delta-E=        0.000010905819 Rises=F Damp=F
 DIIS: error= 3.43D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4390794068021     IErMin= 1 ErrMin= 3.43D-06
 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 3.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=3.19D-06 MaxDP=4.07D-05 DE= 1.09D-05 OVMax= 4.52D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4390794069123     Delta-E=       -0.000000000110 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4390794069123     IErMin= 2 ErrMin= 1.76D-06
 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 5.43D-11 BMatP= 3.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D+00 0.788D+00
 Coeff:      0.212D+00 0.788D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=2.67D-07 MaxDP=3.96D-06 DE=-1.10D-10 OVMax= 3.47D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4390794069185     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4390794069185     IErMin= 3 ErrMin= 1.52D-06
 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 4.35D-11 BMatP= 5.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-01 0.472D+00 0.507D+00
 Coeff:      0.208D-01 0.472D+00 0.507D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.46D-06 DE=-6.14D-12 OVMax= 1.68D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4390794069470     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4390794069470     IErMin= 4 ErrMin= 1.45D-07
 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 4.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-02 0.105D+00 0.161D+00 0.738D+00
 Coeff:     -0.434D-02 0.105D+00 0.161D+00 0.738D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=9.88D-08 DE=-2.85D-11 OVMax= 1.28D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -76.4390794069473     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 9.25D-09 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4390794069473     IErMin= 5 ErrMin= 9.25D-09
 ErrMax= 9.25D-09 EMaxC= 1.00D-01 BMatC= 1.37D-15 BMatP= 3.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-03-0.253D-02 0.392D-02 0.227D-01 0.976D+00
 Coeff:     -0.382D-03-0.253D-02 0.392D-02 0.227D-01 0.976D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=1.06D-09 MaxDP=1.41D-08 DE=-2.84D-13 OVMax= 1.40D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4390794069     A.U. after    9 cycles
             Convg  =    0.1064D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.631147817012D+01 PE=-1.993163878875D+02 EE= 3.745924720567D+01
 Leave Link  502 at Fri Jul 30 15:48:47 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:48:48 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:48 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:48:49 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.23337328D-17-4.44089210D-16-8.95339274D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.039604851    0.000000000
    2          1           0.023543298   -0.019802425    0.000000000
    3          1          -0.023543298   -0.019802425    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.039604851 RMS     0.019611193
 Leave Link  716 at Fri Jul 30 15:48:49 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.056454101 RMS     0.032619115
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    18 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52623
           R2          -0.01720   0.52623
           A1           0.04401   0.04401   0.16761
     Eigenvalues ---    0.50904   0.543431000.00000
 RFO step:  Lambda=-9.73289789D-06.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00202499 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.83748   0.00157   0.00000   0.00309   0.00309   1.84057
    R2        1.83748   0.00157   0.00000   0.00309   0.00309   1.84057
    A1        1.50098   0.05645   0.00000   0.00000   0.00000   1.50098
         Item               Value     Threshold  Converged?
 Maximum Force            0.001574     0.000450     NO 
 RMS     Force            0.001574     0.000300     NO 
 Maximum Displacement     0.002109     0.001800     NO 
 RMS     Displacement     0.002025     0.001200     NO 
 Predicted change in Energy=-4.866449D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:48:50 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.207127    0.000000
    2          1             0        0.664258    0.505202    0.000000
    3          1             0       -0.664258    0.505202    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.973987   0.000000
     3  H    0.973987   1.328515   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    0.142466
    2          1             0        0.000000    0.664258   -0.569863
    3          1             0        0.000000   -0.664258   -0.569863
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    568.2361392    556.3985464    281.1275216
 Leave Link  202 at Fri Jul 30 15:48:50 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0912854011 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:50 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     186 NPtTot=       23652 NUsed=       24496 NTot=       24512
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:51 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:51 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:48:52 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24495 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      614236.
 IEnd=     45093 IEndB=     45093 NGot=   6291456 MDV=   6140726
 LenX=   6140726
 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= -76.4390828920418    
 DIIS: error= 2.49D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4390828920418     IErMin= 1 ErrMin= 2.49D-04
 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 1.83D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=3.38D-05 MaxDP=1.90D-04              OVMax= 6.16D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4390840135394     Delta-E=       -0.000001121498 Rises=F Damp=F
 DIIS: error= 1.79D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4390840135394     IErMin= 2 ErrMin= 1.79D-04
 ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 1.83D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03
 Coeff-Com:  0.260D+00 0.740D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.260D+00 0.740D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=2.12D-04 DE=-1.12D-06 OVMax= 2.64D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4390841189722     Delta-E=       -0.000000105433 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4390841189722     IErMin= 3 ErrMin= 1.21D-04
 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 4.49D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.196D-01 0.438D+00 0.542D+00
 Coeff-En:   0.000D+00 0.399D+00 0.601D+00
 Coeff:      0.196D-01 0.438D+00 0.542D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=9.56D-06 MaxDP=1.28D-04 DE=-1.05D-07 OVMax= 1.38D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4390842990815     Delta-E=       -0.000000180109 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4390842990815     IErMin= 4 ErrMin= 1.40D-05
 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 2.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.611D-02 0.997D-01 0.174D+00 0.732D+00
 Coeff:     -0.611D-02 0.997D-01 0.174D+00 0.732D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.79D-05 DE=-1.80D-07 OVMax= 1.70D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4390843011465     Delta-E=       -0.000000002065 Rises=F Damp=F
 DIIS: error= 4.30D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4390843011465     IErMin= 5 ErrMin= 4.30D-07
 ErrMax= 4.30D-07 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03-0.590D-02-0.107D-01-0.111D-01 0.103D+01
 Coeff:     -0.108D-03-0.590D-02-0.107D-01-0.111D-01 0.103D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=7.31D-08 MaxDP=8.31D-07 DE=-2.07D-09 OVMax= 1.72D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4390843011512     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 4.68D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4390843011512     IErMin= 6 ErrMin= 4.68D-08
 ErrMax= 4.68D-08 EMaxC= 1.00D-01 BMatC= 3.29D-14 BMatP= 4.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-04-0.524D-03-0.548D-03-0.316D-02-0.123D-01 0.102D+01
 Coeff:      0.405D-04-0.524D-03-0.548D-03-0.316D-02-0.123D-01 0.102D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=5.65D-09 MaxDP=5.43D-08 DE=-4.73D-12 OVMax= 9.66D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4390843012     A.U. after    6 cycles
             Convg  =    0.5646D-08             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.630595916652D+01 PE=-1.992835579704D+02 EE= 3.744722910166D+01
 Leave Link  502 at Fri Jul 30 15:48:53 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:48:54 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:54 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:48:55 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.23964811D-17-6.66133815D-16-8.95627258D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.041607476    0.000000000
    2          1           0.022326789   -0.020803738    0.000000000
    3          1          -0.022326789   -0.020803738    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.041607476 RMS     0.019982615
 Leave Link  716 at Fri Jul 30 15:48:56 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.056168456 RMS     0.032428875
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    18 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.01D+00 RLast= 4.37D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52431
           R2          -0.01912   0.52431
           A1           0.04619   0.04619   0.16845
     Eigenvalues ---    0.50518   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00769.
 Iteration  1 RMS(Cart)=  0.00001557 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84057   0.00001   0.00002   0.00000   0.00002   1.84059
    R2        1.84057   0.00001   0.00002   0.00000   0.00002   1.84059
    A1        1.50098   0.05617   0.00000   0.00000   0.00000   1.50098
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.000016     0.001800     YES
 RMS     Displacement     0.000016     0.001200     YES
 Predicted change in Energy=-2.823066D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.974          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.974          -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               86.0            -DE/DX =    0.0562              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02178595 RMS(Int)=  0.00022888
 Iteration  2 RMS(Cart)=  0.00018335 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:48:56 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.214790    0.000000
    2          1             0        0.651733    0.509033    0.000000
    3          1             0       -0.651733    0.509033    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.974000   0.000000
     3  H    0.974000   1.303466   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    0.144765
    2          1             0        0.000000    0.651733   -0.579058
    3          1             0        0.000000   -0.651733   -0.579058
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    590.2860254    538.8684769    281.7032840
 Leave Link  202 at Fri Jul 30 15:48:56 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0988278292 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:48:57 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     184 NPtTot=       23360 NUsed=       24195 NTot=       24211
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:48:57 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:48:58 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
                 (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4835079854517    
 Leave Link  401 at Fri Jul 30 15:48:58 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24194 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      613935.
 IEnd=     44792 IEndB=     44792 NGot=   6291456 MDV=   6141027
 LenX=   6141027
 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= -76.4369343212325    
 DIIS: error= 1.47D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4369343212325     IErMin= 1 ErrMin= 1.47D-03
 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 6.26D-05 BMatP= 6.26D-05
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 GapD=    0.323 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.80D-04 MaxDP=4.21D-03              OVMax= 3.68D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4370019951926     Delta-E=       -0.000067673960 Rises=F Damp=F
 DIIS: error= 4.31D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4370019951926     IErMin= 2 ErrMin= 4.31D-04
 ErrMax= 4.31D-04 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 6.26D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03
 Coeff-Com:  0.420D-01 0.958D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.418D-01 0.958D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=6.74D-05 MaxDP=7.36D-04 DE=-6.77D-05 OVMax= 1.02D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4370002053325     Delta-E=        0.000001789860 Rises=F Damp=F
 DIIS: error= 5.76D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4370019951926     IErMin= 2 ErrMin= 4.31D-04
 ErrMax= 5.76D-04 EMaxC= 1.00D-01 BMatC= 6.32D-06 BMatP= 3.30D-06
 IDIUse=3 WtCom= 2.94D-01 WtEn= 7.06D-01
 Coeff-Com: -0.232D-01 0.593D+00 0.431D+00
 Coeff-En:   0.000D+00 0.625D+00 0.375D+00
 Coeff:     -0.683D-02 0.615D+00 0.391D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=5.42D-04 DE= 1.79D-06 OVMax= 5.64D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4370042799390     Delta-E=       -0.000004074606 Rises=F Damp=F
 DIIS: error= 4.15D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4370042799390     IErMin= 4 ErrMin= 4.15D-05
 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 3.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02-0.501D-03-0.741D-01 0.108D+01
 Coeff:     -0.114D-02-0.501D-03-0.741D-01 0.108D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=3.46D-06 MaxDP=4.36D-05 DE=-4.07D-06 OVMax= 4.16D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4369943658952     Delta-E=        0.000009914044 Rises=F Damp=F
 DIIS: error= 3.11D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4369943658952     IErMin= 1 ErrMin= 3.11D-06
 ErrMax= 3.11D-06 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 3.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=3.46D-06 MaxDP=4.36D-05 DE= 9.91D-06 OVMax= 4.96D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4369943660040     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 2.15D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4369943660040     IErMin= 2 ErrMin= 2.15D-06
 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 7.93D-11 BMatP= 3.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D+00 0.724D+00
 Coeff:      0.276D+00 0.724D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=3.04D-07 MaxDP=4.49D-06 DE=-1.09D-10 OVMax= 3.95D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4369943660262     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4369943660262     IErMin= 3 ErrMin= 1.59D-06
 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 7.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-01 0.431D+00 0.532D+00
 Coeff:      0.379D-01 0.431D+00 0.532D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=1.45D-06 DE=-2.22D-11 OVMax= 1.73D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4369943660559     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4369943660559     IErMin= 4 ErrMin= 1.59D-07
 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 4.67D-13 BMatP= 4.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-02 0.869D-01 0.161D+00 0.758D+00
 Coeff:     -0.580D-02 0.869D-01 0.161D+00 0.758D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=1.11D-07 DE=-2.97D-11 OVMax= 1.43D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -76.4369943660562     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 6.96D-09 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4369943660562     IErMin= 5 ErrMin= 6.96D-09
 ErrMax= 6.96D-09 EMaxC= 1.00D-01 BMatC= 8.07D-16 BMatP= 4.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-03-0.259D-02 0.119D-02 0.825D-02 0.993D+00
 Coeff:     -0.248D-03-0.259D-02 0.119D-02 0.825D-02 0.993D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 RMSDP=8.92D-10 MaxDP=1.14D-08 DE=-3.41D-13 OVMax= 1.23D-08

 SCF Done:  E(RB+HF-LYP) =  -76.4369943661     A.U. after    9 cycles
             Convg  =    0.8923D-09             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.630907025068D+01 PE=-1.992908637718D+02 EE= 3.744597132586D+01
 Leave Link  502 at Fri Jul 30 15:49:00 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:49:00 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:49:01 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:49:02 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.15670569D-17 2.22044605D-16-9.03397995D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.043792923    0.000000000
    2          1           0.026788548   -0.021896462    0.000000000
    3          1          -0.026788548   -0.021896462    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.043792923 RMS     0.021888563
 Leave Link  716 at Fri Jul 30 15:49:02 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.063609721 RMS     0.036749876
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    19 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52431
           R2          -0.01912   0.52431
           A1           0.04619   0.04619   0.16845
     Eigenvalues ---    0.50518   0.543431000.00000
 RFO step:  Lambda=-1.08147898D-05.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00212330 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84059   0.00165   0.00000   0.00327   0.00327   1.84386
    R2        1.84059   0.00165   0.00000   0.00327   0.00327   1.84386
    A1        1.46608   0.06361   0.00000   0.00000   0.00000   1.46608
         Item               Value     Threshold  Converged?
 Maximum Force            0.001653     0.000450     NO 
 RMS     Force            0.001653     0.000300     NO 
 Maximum Displacement     0.002189     0.001800     NO 
 RMS     Displacement     0.002123     0.001200     NO 
 Predicted change in Energy=-5.407395D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:49:02 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.215647    0.000000
    2          1             0        0.652892    0.509462    0.000000
    3          1             0       -0.652892    0.509462    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.975731   0.000000
     3  H    0.975731   1.305783   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    0.145022
    2          1             0        0.000000    0.652892   -0.580088
    3          1             0        0.000000   -0.652892   -0.580088
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    588.1931774    536.9579287    280.7045103
 Leave Link  202 at Fri Jul 30 15:49:03 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0826836447 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:49:03 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     184 NPtTot=       23360 NUsed=       24195 NTot=       24211
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:49:04 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:49:04 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1)
                 (A2) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:49:04 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24194 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      613935.
 IEnd=     44792 IEndB=     44792 NGot=   6291456 MDV=   6141027
 LenX=   6141027
 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= -76.4369982344715    
 DIIS: error= 2.65D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4369982344715     IErMin= 1 ErrMin= 2.65D-04
 ErrMax= 2.65D-04 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 2.05D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=3.57D-05 MaxDP=1.98D-04              OVMax= 6.48D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4369994954848     Delta-E=       -0.000001261013 Rises=F Damp=F
 DIIS: error= 1.87D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4369994954848     IErMin= 2 ErrMin= 1.87D-04
 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 2.05D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03
 Coeff-Com:  0.255D+00 0.745D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.255D+00 0.745D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=2.22D-04 DE=-1.26D-06 OVMax= 2.78D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4369996041074     Delta-E=       -0.000000108623 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4369996041074     IErMin= 3 ErrMin= 1.27D-04
 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 4.86D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com:  0.204D-01 0.442D+00 0.538D+00
 Coeff-En:   0.000D+00 0.405D+00 0.595D+00
 Coeff:      0.204D-01 0.442D+00 0.538D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.38D-04 DE=-1.09D-07 OVMax= 1.46D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4369998041705     Delta-E=       -0.000000200063 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4369998041705     IErMin= 4 ErrMin= 1.55D-05
 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 3.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.629D-02 0.102D+00 0.178D+00 0.727D+00
 Coeff:     -0.629D-02 0.102D+00 0.178D+00 0.727D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.03D-05 DE=-2.00D-07 OVMax= 1.89D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4369998067265     Delta-E=       -0.000000002556 Rises=F Damp=F
 DIIS: error= 4.56D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4369998067265     IErMin= 5 ErrMin= 4.56D-07
 ErrMax= 4.56D-07 EMaxC= 1.00D-01 BMatC= 4.97D-12 BMatP= 3.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.910D-04-0.599D-02-0.110D-01-0.125D-01 0.103D+01
 Coeff:     -0.910D-04-0.599D-02-0.110D-01-0.125D-01 0.103D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=7.80D-08 MaxDP=8.93D-07 DE=-2.56D-09 OVMax= 1.86D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4369998067323     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 5.01D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4369998067323     IErMin= 6 ErrMin= 5.01D-08
 ErrMax= 5.01D-08 EMaxC= 1.00D-01 BMatC= 3.81D-14 BMatP= 4.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-04-0.543D-03-0.568D-03-0.322D-02-0.125D-01 0.102D+01
 Coeff:      0.413D-04-0.543D-03-0.568D-03-0.322D-02-0.125D-01 0.102D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=6.05D-09 MaxDP=5.80D-08 DE=-5.74D-12 OVMax= 1.02D-07

 SCF Done:  E(RB+HF-LYP) =  -76.4369998067     A.U. after    6 cycles
             Convg  =    0.6052D-08             -V/T =  2.0018
             S**2   =   0.0000
 KE= 7.630326636324D+01 PE=-1.992562309603D+02 EE= 3.743328114563D+01
 Leave Link  502 at Fri Jul 30 15:49:06 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:49:07 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:49:07 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:49:08 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.16302379D-17 0.00000000D+00-9.03700974D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.045916923    0.000000000
    2          1           0.025518069   -0.022958462    0.000000000
    3          1          -0.025518069   -0.022958462    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.045916923 RMS     0.022273276
 Leave Link  716 at Fri Jul 30 15:49:08 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.063292181 RMS     0.036541759
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    19 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.01D+00 RLast= 4.63D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52225
           R2          -0.02117   0.52225
           A1           0.04853   0.04853   0.16940
     Eigenvalues ---    0.50108   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00826.
 Iteration  1 RMS(Cart)=  0.00001754 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84386   0.00001   0.00003   0.00000   0.00003   1.84389
    R2        1.84386   0.00001   0.00003   0.00000   0.00003   1.84389
    A1        1.46608   0.06329   0.00000   0.00000   0.00000   1.46608
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.000018     0.001800     YES
 RMS     Displacement     0.000018     0.001200     YES
 Predicted change in Energy=-3.615007D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9757         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9757         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               84.0            -DE/DX =    0.0633              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02200755 RMS(Int)=  0.00022929
 Iteration  2 RMS(Cart)=  0.00018201 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:49:09 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.223177    0.000000
    2          1             0        0.640147    0.513227    0.000000
    3          1             0       -0.640147    0.513227    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.975745   0.000000
     3  H    0.975745   1.280293   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    0.147281
    2          1             0        0.000000    0.640147   -0.589124
    3          1             0        0.000000   -0.640147   -0.589124
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    611.8475286    520.6126552    281.2774974
 Leave Link  202 at Fri Jul 30 15:49:09 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0906249120 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:49:09 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     184 NPtTot=       23360 NUsed=       24195 NTot=       24211
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:49:10 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:49:10 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1)
                 (A2) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4809995844641    
 Leave Link  401 at Fri Jul 30 15:49:11 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24194 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      613935.
 IEnd=     44792 IEndB=     44792 NGot=   6291456 MDV=   6141027
 LenX=   6141027
 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= -76.4345942883473    
 DIIS: error= 1.55D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4345942883473     IErMin= 1 ErrMin= 1.55D-03
 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 6.54D-05 BMatP= 6.54D-05
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 GapD=    0.322 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.74D-04 MaxDP=4.09D-03              OVMax= 3.71D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4346643082869     Delta-E=       -0.000070019940 Rises=F Damp=F
 DIIS: error= 4.75D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4346643082869     IErMin= 2 ErrMin= 4.75D-04
 ErrMax= 4.75D-04 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 6.54D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03
 Coeff-Com:  0.543D-01 0.946D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.541D-01 0.946D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=7.42D-05 MaxDP=8.41D-04 DE=-7.00D-05 OVMax= 1.13D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4346622340708     Delta-E=        0.000002074216 Rises=F Damp=F
 DIIS: error= 6.23D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4346643082869     IErMin= 2 ErrMin= 4.75D-04
 ErrMax= 6.23D-04 EMaxC= 1.00D-01 BMatC= 7.46D-06 BMatP= 4.00D-06
 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01
 Coeff-Com: -0.234D-01 0.589D+00 0.434D+00
 Coeff-En:   0.000D+00 0.621D+00 0.379D+00
 Coeff:     -0.668D-02 0.611D+00 0.395D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=4.39D-05 MaxDP=5.97D-04 DE= 2.07D-06 OVMax= 6.17D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4346670529111     Delta-E=       -0.000004818840 Rises=F Damp=F
 DIIS: error= 4.58D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4346670529111     IErMin= 4 ErrMin= 4.58D-05
 ErrMax= 4.58D-05 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-02 0.658D-02-0.691D-01 0.106D+01
 Coeff:     -0.140D-02 0.658D-02-0.691D-01 0.106D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=3.71D-06 MaxDP=4.62D-05 DE=-4.82D-06 OVMax= 4.52D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4346582323505     Delta-E=        0.000008820561 Rises=F Damp=F
 DIIS: error= 3.84D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4346582323505     IErMin= 1 ErrMin= 3.84D-06
 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 3.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=3.71D-06 MaxDP=4.62D-05 DE= 8.82D-06 OVMax= 5.55D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4346582324584     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 2.51D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4346582324584     IErMin= 2 ErrMin= 2.51D-06
 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 3.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D+00 0.690D+00
 Coeff:      0.310D+00 0.690D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=5.05D-06 DE=-1.08D-10 OVMax= 4.48D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4346582324966     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4346582324966     IErMin= 3 ErrMin= 1.69D-06
 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-01 0.407D+00 0.541D+00
 Coeff:      0.521D-01 0.407D+00 0.541D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.51D-06 DE=-3.81D-11 OVMax= 1.82D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4346582325298     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 1.71D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4346582325298     IErMin= 4 ErrMin= 1.71D-07
 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 5.44D-13 BMatP= 5.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-02 0.756D-01 0.158D+00 0.773D+00
 Coeff:     -0.573D-02 0.756D-01 0.158D+00 0.773D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.24D-07 DE=-3.33D-11 OVMax= 1.57D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -76.4346582325301     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 4.13D-09 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4346582325301     IErMin= 5 ErrMin= 4.13D-09
 ErrMax= 4.13D-09 EMaxC= 1.00D-01 BMatC= 2.80D-16 BMatP= 5.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-03-0.275D-02-0.222D-02-0.137D-02 0.101D+01
 Coeff:     -0.121D-03-0.275D-02-0.222D-02-0.137D-02 0.101D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 RMSDP=6.82D-10 MaxDP=7.61D-09 DE=-3.41D-13 OVMax= 8.50D-09

 SCF Done:  E(RB+HF-LYP) =  -76.4346582325     A.U. after    9 cycles
             Convg  =    0.6817D-09             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.630645535363D+01 PE=-1.992638903531D+02 EE= 3.743215185501D+01
 Leave Link  502 at Fri Jul 30 15:49:12 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:49:13 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:49:13 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:49:15 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.08172982D-17 0.00000000D+00-9.11339311D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.047833134    0.000000000
    2          1           0.030160976   -0.023916567    0.000000000
    3          1          -0.030160976   -0.023916567    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.047833134 RMS     0.024155473
 Leave Link  716 at Fri Jul 30 15:49:15 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.070904005 RMS     0.040961016
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    20 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52225
           R2          -0.02117   0.52225
           A1           0.04853   0.04853   0.16940
     Eigenvalues ---    0.50108   0.543431000.00000
 RFO step:  Lambda=-1.20470364D-05.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00222950 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84389   0.00174   0.00000   0.00347   0.00347   1.84736
    R2        1.84389   0.00174   0.00000   0.00347   0.00347   1.84736
    A1        1.43117   0.07090   0.00000   0.00000   0.00000   1.43117
         Item               Value     Threshold  Converged?
 Maximum Force            0.001737     0.000450     NO 
 RMS     Force            0.001737     0.000300     NO 
 Maximum Displacement     0.002275     0.001800     NO 
 RMS     Displacement     0.002229     0.001200     NO 
 Predicted change in Energy=-6.023518D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:49:15 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.224100    0.000000
    2          1             0        0.641350    0.513689    0.000000
    3          1             0       -0.641350    0.513689    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.977580   0.000000
     3  H    0.977580   1.282700   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    0.147558
    2          1             0        0.000000    0.641350   -0.590231
    3          1             0        0.000000   -0.641350   -0.590231
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    609.5530990    518.6603565    280.2227062
 Leave Link  202 at Fri Jul 30 15:49:16 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0735639701 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:49:16 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     184 NPtTot=       23360 NUsed=       24195 NTot=       24211
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:49:17 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:49:17 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1)
                 (A2) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:49:17 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24194 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      613935.
 IEnd=     44792 IEndB=     44792 NGot=   6291456 MDV=   6141027
 LenX=   6141027
 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= -76.4346625354166    
 DIIS: error= 2.82D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4346625354166     IErMin= 1 ErrMin= 2.82D-04
 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 2.30D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=3.78D-05 MaxDP=2.07D-04              OVMax= 6.85D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4346639582539     Delta-E=       -0.000001422837 Rises=F Damp=F
 DIIS: error= 1.94D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4346639582539     IErMin= 2 ErrMin= 1.94D-04
 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 5.26D-07 BMatP= 2.30D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03
 Coeff-Com:  0.251D+00 0.749D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.250D+00 0.750D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=2.33D-04 DE=-1.42D-06 OVMax= 2.93D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4346640703907     Delta-E=       -0.000000112137 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4346640703907     IErMin= 3 ErrMin= 1.34D-04
 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 5.26D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.212D-01 0.445D+00 0.534D+00
 Coeff-En:   0.000D+00 0.410D+00 0.590D+00
 Coeff:      0.211D-01 0.445D+00 0.534D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.47D-04 DE=-1.12D-07 OVMax= 1.56D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4346642927973     Delta-E=       -0.000000222407 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4346642927973     IErMin= 4 ErrMin= 1.72D-05
 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 3.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.647D-02 0.104D+00 0.181D+00 0.721D+00
 Coeff:     -0.647D-02 0.104D+00 0.181D+00 0.721D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=2.29D-05 DE=-2.22D-07 OVMax= 2.12D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4346642959657     Delta-E=       -0.000000003168 Rises=F Damp=F
 DIIS: error= 4.95D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4346642959657     IErMin= 5 ErrMin= 4.95D-07
 ErrMax= 4.95D-07 EMaxC= 1.00D-01 BMatC= 5.97D-12 BMatP= 4.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.756D-04-0.607D-02-0.114D-01-0.136D-01 0.103D+01
 Coeff:     -0.756D-04-0.607D-02-0.114D-01-0.136D-01 0.103D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=8.38D-08 MaxDP=9.68D-07 DE=-3.17D-09 OVMax= 2.01D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4346642959724     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 5.36D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4346642959724     IErMin= 6 ErrMin= 5.36D-08
 ErrMax= 5.36D-08 EMaxC= 1.00D-01 BMatC= 4.45D-14 BMatP= 5.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.422D-04-0.564D-03-0.593D-03-0.329D-02-0.126D-01 0.102D+01
 Coeff:      0.422D-04-0.564D-03-0.593D-03-0.329D-02-0.126D-01 0.102D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=6.53D-09 MaxDP=6.21D-08 DE=-6.71D-12 OVMax= 1.08D-07

 SCF Done:  E(RB+HF-LYP) =  -76.4346642960     A.U. after    6 cycles
             Convg  =    0.6534D-08             -V/T =  2.0018
             S**2   =   0.0000
 KE= 7.630034571838D+01 PE=-1.992273089702D+02 EE= 3.741873498582D+01
 Leave Link  502 at Fri Jul 30 15:49:19 2010, MaxMem=    6291456 cpu:       2.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:49:19 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:49:20 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:49:21 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.08810077D-17-6.66133815D-16-9.11657926D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.050086519    0.000000000
    2          1           0.028832094   -0.025043259    0.000000000
    3          1          -0.028832094   -0.025043259    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.050086519 RMS     0.024552819
 Leave Link  716 at Fri Jul 30 15:49:21 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.070550097 RMS     0.040732119
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    20 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.01D+00 RLast= 4.90D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52007
           R2          -0.02335   0.52007
           A1           0.05104   0.05104   0.17049
     Eigenvalues ---    0.49672   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00886.
 Iteration  1 RMS(Cart)=  0.00001976 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84736   0.00002   0.00003   0.00000   0.00003   1.84739
    R2        1.84736   0.00002   0.00003   0.00000   0.00003   1.84739
    A1        1.43117   0.07055   0.00000   0.00000   0.00000   1.43117
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.000020     0.001800     YES
 RMS     Displacement     0.000020     0.001200     YES
 Predicted change in Energy=-4.631299D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9776         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9776         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               82.0            -DE/DX =    0.0706              !
 --------------------------------------------------------------------------------
 Iteration  1 RMS(Cart)=  0.02223004 RMS(Int)=  0.00022972
 Iteration  2 RMS(Cart)=  0.00018069 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:49:21 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.231496    0.000000
    2          1             0        0.628387    0.517386    0.000000
    3          1             0       -0.628387    0.517386    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.977596   0.000000
     3  H    0.977596   1.256774   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    0.149776
    2          1             0        0.000000    0.628387   -0.599106
    3          1             0        0.000000   -0.628387   -0.599106
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    634.9622923    503.4083309    280.7919505
 Leave Link  202 at Fri Jul 30 15:49:22 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0819306617 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:49:22 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     184 NPtTot=       23360 NUsed=       24195 NTot=       24211
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:49:23 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:49:23 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1)
                 (A2) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Generating alternative initial guess.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
 HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Harris En= -76.4782510160802    
 Leave Link  401 at Fri Jul 30 15:49:24 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\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.
        24194 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      613935.
 IEnd=     44792 IEndB=     44792 NGot=   6291456 MDV=   6141027
 LenX=   6141027
 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= -76.4319982272323    
 DIIS: error= 1.63D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4319982272323     IErMin= 1 ErrMin= 1.63D-03
 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 6.85D-05
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 GapD=    0.321 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=3.70D-04 MaxDP=3.98D-03              OVMax= 3.76D-03

 Cycle   2  Pass 0  IDiag  1:
 E= -76.4320708681471     Delta-E=       -0.000072640915 Rises=F Damp=F
 DIIS: error= 5.23D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4320708681471     IErMin= 2 ErrMin= 5.23D-04
 ErrMax= 5.23D-04 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 6.85D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.23D-03
 Coeff-Com:  0.677D-01 0.932D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.674D-01 0.933D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=8.18D-05 MaxDP=9.66D-04 DE=-7.26D-05 OVMax= 1.25D-03

 Cycle   3  Pass 0  IDiag  1:
 E= -76.4320685002463     Delta-E=        0.000002367901 Rises=F Damp=F
 DIIS: error= 6.72D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -76.4320708681471     IErMin= 2 ErrMin= 5.23D-04
 ErrMax= 6.72D-04 EMaxC= 1.00D-01 BMatC= 8.76D-06 BMatP= 4.84D-06
 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01
 Coeff-Com: -0.235D-01 0.585D+00 0.439D+00
 Coeff-En:   0.000D+00 0.615D+00 0.385D+00
 Coeff:     -0.655D-02 0.606D+00 0.400D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=4.81D-05 MaxDP=6.56D-04 DE= 2.37D-06 OVMax= 6.74D-04

 Cycle   4  Pass 0  IDiag  1:
 E= -76.4320741733069     Delta-E=       -0.000005673061 Rises=F Damp=F
 DIIS: error= 4.93D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4320741733069     IErMin= 4 ErrMin= 4.93D-05
 ErrMax= 4.93D-05 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 4.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-02 0.128D-01-0.629D-01 0.105D+01
 Coeff:     -0.164D-02 0.128D-01-0.629D-01 0.105D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=4.83D-05 DE=-5.67D-06 OVMax= 4.81D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -76.4320664596079     Delta-E=        0.000007713699 Rises=F Damp=F
 DIIS: error= 4.52D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4320664596079     IErMin= 1 ErrMin= 4.52D-06
 ErrMax= 4.52D-06 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 4.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=4.83D-05 DE= 7.71D-06 OVMax= 5.98D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4320664597197     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 2.84D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4320664597197     IErMin= 2 ErrMin= 2.84D-06
 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 4.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D+00 0.686D+00
 Coeff:      0.314D+00 0.686D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=3.91D-07 MaxDP=5.72D-06 DE=-1.12D-10 OVMax= 5.15D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -76.4320664597697     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4320664597697     IErMin= 3 ErrMin= 1.89D-06
 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 6.55D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.568D-01 0.406D+00 0.537D+00
 Coeff:      0.568D-01 0.406D+00 0.537D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=1.76D-06 DE=-5.00D-11 OVMax= 2.06D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -76.4320664598119     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4320664598119     IErMin= 4 ErrMin= 1.93D-07
 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 6.86D-13 BMatP= 6.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-02 0.773D-01 0.157D+00 0.769D+00
 Coeff:     -0.407D-02 0.773D-01 0.157D+00 0.769D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.43D-07 DE=-4.22D-11 OVMax= 1.80D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -76.4320664598122     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 5.04D-09 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4320664598122     IErMin= 5 ErrMin= 5.04D-09
 ErrMax= 5.04D-09 EMaxC= 1.00D-01 BMatC= 2.26D-16 BMatP= 6.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-03-0.239D-02-0.338D-02 0.247D-02 0.100D+01
 Coeff:     -0.166D-03-0.239D-02-0.338D-02 0.247D-02 0.100D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=5.76D-10 MaxDP=6.19D-09 DE=-3.27D-13 OVMax= 6.18D-09

 SCF Done:  E(RB+HF-LYP) =  -76.4320664598     A.U. after    9 cycles
             Convg  =    0.5755D-09             -V/T =  2.0017
             S**2   =   0.0000
 KE= 7.630363832162D+01 PE=-1.992353611560D+02 EE= 3.741772571289D+01
 Leave Link  502 at Fri Jul 30 15:49:25 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:49:26 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:49:26 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:49:27 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.00822447D-17-4.44089210D-16-9.19172668D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.051707489    0.000000000
    2          1           0.033655513   -0.025853744    0.000000000
    3          1          -0.033655513   -0.025853744    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.051707489 RMS     0.026406825
 Leave Link  716 at Fri Jul 30 15:49:28 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.078329466 RMS     0.045248168
 Search for a local minimum.
 Step number   1 out of a maximum of  20 on scan point    21 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1
           R1           0.52007
           R2          -0.02335   0.52007
           A1           0.05104   0.05104   0.17049
     Eigenvalues ---    0.49672   0.543431000.00000
 RFO step:  Lambda=-1.34580126D-05.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00234474 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84739   0.00183   0.00000   0.00368   0.00368   1.85107
    R2        1.84739   0.00183   0.00000   0.00368   0.00368   1.85107
    A1        1.39626   0.07833   0.00000   0.00000   0.00000   1.39626
         Item               Value     Threshold  Converged?
 Maximum Force            0.001828     0.000450     NO 
 RMS     Force            0.001828     0.000300     NO 
 Maximum Displacement     0.002366     0.001800     NO 
 RMS     Displacement     0.002345     0.001200     NO 
 Predicted change in Energy=-6.729006D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:49:28 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.232491    0.000000
    2          1             0        0.629639    0.517884    0.000000
    3          1             0       -0.629639    0.517884    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.979544   0.000000
     3  H    0.979544   1.259277   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    0.150075
    2          1             0        0.000000    0.629639   -0.600299
    3          1             0        0.000000   -0.629639   -0.600299
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    632.4397901    501.4084505    279.6764539
 Leave Link  202 at Fri Jul 30 15:49:28 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l301.exe)
 Standard basis: 6-311G(d,p) (5D, 7F)
 There are    14 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     9 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    30 basis functions,    48 primitive gaussians,    31 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.0638729060 Hartrees.
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.76D+00 NAtFMM=   60 Big=F
 Leave Link  301 at Fri Jul 30 15:49:29 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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=    30 RedAO= T  NBF=    14     2     5     9
 NBsUse=    30 1.00D-06 NBFU=    14     2     5     9
 Precomputing XC quadrature grid using
 IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0.
 NRdTot=     184 NPtTot=       23360 NUsed=       24195 NTot=       24211
 NSgBfM=    31    31    31    31.
 Leave Link  302 at Fri Jul 30 15:49:29 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:49:30 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\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:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1)
                 (A2) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Fri Jul 30 15:49:30 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\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.
        24194 words used for storage of precomputed grid.
 Keep R1 integrals in memory in canonical form, NReq=      613935.
 IEnd=     44792 IEndB=     44792 NGot=   6291456 MDV=   6141027
 LenX=   6141027
 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= -76.4320712575495    
 DIIS: error= 3.01D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -76.4320712575495     IErMin= 1 ErrMin= 3.01D-04
 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 2.59D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=2.17D-04              OVMax= 7.24D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -76.4320728693201     Delta-E=       -0.000001611771 Rises=F Damp=F
 DIIS: error= 2.03D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -76.4320728693201     IErMin= 2 ErrMin= 2.03D-04
 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 2.59D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
 Coeff-Com:  0.246D+00 0.754D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.245D+00 0.755D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=2.45D-04 DE=-1.61D-06 OVMax= 3.09D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -76.4320729853567     Delta-E=       -0.000000116037 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -76.4320729853567     IErMin= 3 ErrMin= 1.41D-04
 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 5.72D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com:  0.219D-01 0.448D+00 0.531D+00
 Coeff-En:   0.000D+00 0.415D+00 0.585D+00
 Coeff:      0.219D-01 0.447D+00 0.531D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.58D-04 DE=-1.16D-07 OVMax= 1.66D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -76.4320732328467     Delta-E=       -0.000000247490 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -76.4320732328467     IErMin= 4 ErrMin= 1.91D-05
 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 5.53D-09 BMatP= 3.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.665D-02 0.106D+00 0.185D+00 0.716D+00
 Coeff:     -0.665D-02 0.106D+00 0.185D+00 0.716D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.57D-05 DE=-2.47D-07 OVMax= 2.37D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -76.4320732367811     Delta-E=       -0.000000003934 Rises=F Damp=F
 DIIS: error= 5.47D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -76.4320732367811     IErMin= 5 ErrMin= 5.47D-07
 ErrMax= 5.47D-07 EMaxC= 1.00D-01 BMatC= 7.25D-12 BMatP= 5.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.626D-04-0.614D-02-0.117D-01-0.144D-01 0.103D+01
 Coeff:     -0.626D-04-0.614D-02-0.117D-01-0.144D-01 0.103D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 RMSDP=9.05D-08 MaxDP=1.06D-06 DE=-3.93D-09 OVMax= 2.18D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -76.4320732367892     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 5.74D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -76.4320732367892     IErMin= 6 ErrMin= 5.74D-08
 ErrMax= 5.74D-08 EMaxC= 1.00D-01 BMatC= 5.20D-14 BMatP= 7.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.434D-04-0.587D-03-0.623D-03-0.338D-02-0.128D-01 0.102D+01
 Coeff:      0.434D-04-0.587D-03-0.623D-03-0.338D-02-0.128D-01 0.102D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 RMSDP=7.11D-09 MaxDP=6.67D-08 DE=-8.07D-12 OVMax= 1.15D-07

 SCF Done:  E(RB+HF-LYP) =  -76.4320732368     A.U. after    6 cycles
             Convg  =    0.7108D-08             -V/T =  2.0018
             S**2   =   0.0000
 KE= 7.629719937453D+01 PE=-1.991966655409D+02 EE= 3.740352002353D+01
 Leave Link  502 at Fri Jul 30 15:49:31 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Fri Jul 30 15:49:32 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:49:32 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l703.exe)
 Compute integral first derivatives, UseDBF=F.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 2 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 Leave Link  703 at Fri Jul 30 15:49:34 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l716.exe)
 Dipole        =-3.01465930D-17-2.22044605D-16-9.19507603D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          8           0.000000000    0.054099171    0.000000000
    2          1           0.032263047   -0.027049585    0.000000000
    3          1          -0.032263047   -0.027049585    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.054099171 RMS     0.026816017
 Leave Link  716 at Fri Jul 30 15:49:34 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.077933866 RMS     0.044995141
 Search for a local minimum.
 Step number   2 out of a maximum of  20 on scan point    21 out of    21
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorX and points  1  2
 Trust test= 1.01D+00 RLast= 5.21D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1        R2        A1
           R1           0.51776
           R2          -0.02567   0.51776
           A1           0.05374   0.05374   0.17174
     Eigenvalues ---    0.49209   0.543431000.00000
 RFO step:  Lambda= 0.00000000D+00.
 Quartic linear search produced a step of  0.00951.
 Iteration  1 RMS(Cart)=  0.00002229 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.85107   0.00002   0.00003   0.00000   0.00003   1.85110
    R2        1.85107   0.00002   0.00003   0.00000   0.00003   1.85110
    A1        1.39626   0.07793   0.00000   0.00000   0.00000   1.39626
         Item               Value     Threshold  Converged?
 Maximum Force            0.000017     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.000022     0.001800     YES
 RMS     Displacement     0.000022     0.001200     YES
 Predicted change in Energy=-5.943650D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9795         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  0.9795         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)               80.0            -DE/DX =    0.0779              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Summary of Optimized Potential Surface Scan
                           1         2         3         4         5
     EIGENVALUES --   -76.44183 -76.44307 -76.44417 -76.44512 -76.44593
           R1           0.95421   0.95514   0.95600   0.95692   0.95786
           R2           0.95421   0.95514   0.95600   0.95692   0.95786
           A1         120.00000 118.00000 116.00000 114.00000 112.00000
                           6         7         8         9        10
     EIGENVALUES --   -76.44657 -76.44704 -76.44733 -76.44745 -76.44737
           R1           0.95881   0.95980   0.96082   0.96187   0.96297
           R2           0.95881   0.95980   0.96082   0.96187   0.96297
           A1         110.00000 108.00000 106.00000 104.00000 102.00000
                          11        12        13        14        15
     EIGENVALUES --   -76.44709 -76.44661 -76.44592 -76.44501 -76.44388
           R1           0.96412   0.96532   0.96658   0.96791   0.96931
           R2           0.96412   0.96532   0.96658   0.96791   0.96931
           A1         100.00000  98.00000  96.00000  94.00000  92.00000
                          16        17        18        19        20
     EIGENVALUES --   -76.44252 -76.44092 -76.43908 -76.43700 -76.43466
           R1           0.97078   0.97234   0.97399   0.97573   0.97758
           R2           0.97078   0.97234   0.97399   0.97573   0.97758
           A1          90.00000  88.00000  86.00000  84.00000  82.00000
                          21
     EIGENVALUES --   -76.43207
           R1           0.97954
           R2           0.97954
           A1          80.00000
 Largest change from initial coordinates is atom    2       0.297 Angstoms.
 Leave Link  103 at Fri Jul 30 15:49:34 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          8             0        0.000000   -0.232491    0.000000
    2          1             0        0.629639    0.517884    0.000000
    3          1             0       -0.629639    0.517884    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.979544   0.000000
     3  H    0.979544   1.259277   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    0.150075
    2          1             0        0.000000    0.629639   -0.600299
    3          1             0        0.000000   -0.629639   -0.600299
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    632.4397901    501.4084505    279.6764539
 Leave Link  202 at Fri Jul 30 15:49:35 2010, MaxMem=    6291456 cpu:       1.0
 (Enter d:\Gaussian\G03W\l601.exe)
 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1)
                 (A2) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1)
                 (B2) (B1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -19.11666  -1.01715  -0.46768  -0.42506  -0.30507
 Alpha virt. eigenvalues --    0.01611   0.10142   0.34677   0.42823   0.76029
 Alpha virt. eigenvalues --    0.76999   0.87027   1.01623   1.11319   1.30579
 Alpha virt. eigenvalues --    1.36640   1.78621   1.88335   2.04255   2.37218
 Alpha virt. eigenvalues --    2.58508   3.06419   3.16996   3.17551   3.54622
 Alpha virt. eigenvalues --    3.86619   4.75326   5.31722   5.34660  49.80646
          Condensed to atoms (all electrons):
              1          2          3
     1  O    7.867145   0.269009   0.269009
     2  H    0.269009   0.577254  -0.048844
     3  H    0.269009  -0.048844   0.577254
 Mulliken atomic charges:
              1
     1  O   -0.405163
     2  H    0.202581
     3  H    0.202581
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  O    0.000000
     2  H    0.000000
     3  H    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    19.4322
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.3372  Tot=     2.3372
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -7.2212   YY=    -5.3574   ZZ=    -5.4227
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -1.2208   YY=     0.6431   ZZ=     0.5777
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.5307  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.3442  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.9780  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=    -5.3212 YYYY=    -6.8185 ZZZZ=    -6.8410 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -2.1360 XXZZ=    -2.1596 YYZZ=    -1.8441
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 9.063872906027D+00 E-N=-1.991966667035D+02  KE= 7.629719937453D+01
 Symmetry A1   KE= 6.787431059091D+01
 Symmetry A2   KE= 3.888326542263D-35
 Symmetry B1   KE= 4.692706717661D+00
 Symmetry B2   KE= 3.730182065968D+00
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul 30 15:49:35 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l602.exe)
 Merz-Kollman atomic radii used.

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

            Electrostatic Properties Using The SCF Density

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

       Atomic Center    1 is at   0.000000  0.000000  0.150075
       Atomic Center    2 is at   0.000000  0.629639 -0.600299
       Atomic Center    3 is at   0.000000 -0.629639 -0.600299
     295 points will be used for fitting atomic charges
 Fitting point charges to eletrostatic potential
 Charges from ESP fit, RMS=   0.00243 RRMS=   0.10229:
 Charge=   0.00000 Dipole=     0.0000     0.0000    -2.3513 Tot=     2.3513
              1
     1  O   -0.652370
     2  H    0.326185
     3  H    0.326185
 -----------------------------------------------------------------

              Electrostatic Properties (Atomic Units)

 -----------------------------------------------------------------
    Center     Electric         -------- Electric Field --------
               Potential          X             Y             Z
 -----------------------------------------------------------------
    1 Atom    -22.383353
    2 Atom     -1.001051
    3 Atom     -1.001051
 -----------------------------------------------------------------
 Leave Link  602 at Fri Jul 30 15:49:36 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l607.exe)
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: 2BrNitroBenz                                                    

 Storage needed:      2904 in NPA,      3717 in NBO (   6291416 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    O    1  S      Cor( 1S)     1.99985     -18.88792
     2    O    1  S      Val( 2S)     1.79654      -0.97400
     3    O    1  S      Ryd( 3S)     0.00370       1.16200
     4    O    1  S      Ryd( 4S)     0.00000      49.65627
     5    O    1  px     Val( 2p)     1.99296      -0.29946
     6    O    1  px     Ryd( 3p)     0.00110       0.81959
     7    O    1  px     Ryd( 4p)     0.00000       4.69192
     8    O    1  py     Val( 2p)     1.48683      -0.26658
     9    O    1  py     Ryd( 3p)     0.00133       0.81078
    10    O    1  py     Ryd( 4p)     0.00000       5.03474
    11    O    1  pz     Val( 2p)     1.55939      -0.28162
    12    O    1  pz     Ryd( 3p)     0.00005       0.84423
    13    O    1  pz     Ryd( 4p)     0.00013       5.08528
    14    O    1  dxy    Ryd( 3d)     0.00000       2.94581
    15    O    1  dxz    Ryd( 3d)     0.00138       3.00650
    16    O    1  dyz    Ryd( 3d)     0.00189       3.67350
    17    O    1  dx2y2  Ryd( 3d)     0.00032       3.11452
    18    O    1  dz2    Ryd( 3d)     0.00216       3.21718

    19    H    2  S      Val( 1S)     0.56749       0.05148
    20    H    2  S      Ryd( 2S)     0.00316       0.43209
    21    H    2  S      Ryd( 3S)     0.00013       1.98211
    22    H    2  px     Ryd( 2p)     0.00228       1.47522
    23    H    2  py     Ryd( 2p)     0.00178       2.03602
    24    H    2  pz     Ryd( 2p)     0.00135       2.08570

    25    H    3  S      Val( 1S)     0.56749       0.05148
    26    H    3  S      Ryd( 2S)     0.00316       0.43209
    27    H    3  S      Ryd( 3S)     0.00013       1.98211
    28    H    3  px     Ryd( 2p)     0.00228       1.47522
    29    H    3  py     Ryd( 2p)     0.00178       2.03602
    30    H    3  pz     Ryd( 2p)     0.00135       2.08570

 WARNING:  Population inversion found on atom  O 1


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      O    1   -0.84762      1.99985     6.83572    0.01205     8.84762
      H    2    0.42381      0.00000     0.56749    0.00870     0.57619
      H    3    0.42381      0.00000     0.56749    0.00870     0.57619
 =======================================================================
   * Total *    0.00000      1.99985     7.97070    0.02946    10.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       1.99985 ( 99.9923% of   2)
   Valence                    7.97070 ( 99.6337% of   8)
   Natural Minimal Basis      9.97054 ( 99.7054% of  10)
   Natural Rydberg Basis      0.02946 (  0.2946% of  10)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      O    1      [core]2S( 1.80)2p( 5.04)3d( 0.01)
      H    2            1S( 0.57)2p( 0.01)
      H    3            1S( 0.57)2p( 0.01)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     9.98001   0.01999      1   2   0   2     0      0    0.01
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      1.99985 ( 99.992% of   2)
   Valence Lewis             7.98016 ( 99.752% of   8)
  ==================       ============================
   Total Lewis               9.98001 ( 99.800% of  10)
  -----------------------------------------------------
   Valence non-Lewis         0.00463 (  0.046% of  10)
   Rydberg non-Lewis         0.01536 (  0.154% of  10)
  ==================       ============================
   Total non-Lewis           0.01999 (  0.200% of  10)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99471) BD ( 1) O   1 - H   2  
                ( 71.58%)   0.8461* O   1 s( 15.84%)p 5.30( 84.02%)d 0.01(  0.14%)
                                            0.0000  0.3967  0.0321  0.0000  0.0000
                                            0.0000  0.0000  0.7063 -0.0211 -0.0007
                                           -0.5838  0.0033 -0.0044  0.0000  0.0000
                                           -0.0252 -0.0096  0.0260
                ( 28.42%)   0.5331* H   2 s( 99.83%)p 0.00(  0.17%)
                                            0.9991  0.0059 -0.0008  0.0000 -0.0364
                                            0.0205
     2. (1.99471) BD ( 1) O   1 - H   3  
                ( 71.58%)   0.8461* O   1 s( 15.84%)p 5.30( 84.02%)d 0.01(  0.14%)
                                            0.0000 -0.3967 -0.0321  0.0000  0.0000
                                            0.0000  0.0000  0.7063 -0.0211 -0.0007
                                            0.5838 -0.0033  0.0044  0.0000  0.0000
                                           -0.0252  0.0096 -0.0260
                ( 28.42%)   0.5331* H   3 s( 99.83%)p 0.00(  0.17%)
                                           -0.9991 -0.0059  0.0008  0.0000 -0.0364
                                           -0.0205
     3. (1.99985) CR ( 1) O   1           s(100.00%)
                                            1.0000 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000
     4. (1.99544) LP ( 1) O   1           s(  0.00%)p 1.00( 99.93%)d 0.00(  0.07%)
                                            0.0000  0.0000  0.0000  0.0000  0.9994
                                            0.0234  0.0005  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0263
                                            0.0000  0.0000  0.0000
     5. (1.99531) LP ( 2) O   1           s( 68.52%)p 0.46( 31.46%)d 0.00(  0.02%)
                                            0.0000  0.8275 -0.0211  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.5608  0.0027 -0.0059  0.0000  0.0000
                                            0.0000 -0.0057 -0.0125
     6. (0.00000) RY*( 1) O   1           s( 99.76%)p 0.00(  0.24%)d 0.00(  0.00%)
     7. (0.00000) RY*( 2) O   1           s(100.00%)
     8. (0.00000) RY*( 3) O   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
     9. (0.00000) RY*( 4) O   1           s(  0.00%)p 1.00(100.00%)
    10. (0.00000) RY*( 5) O   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    11. (0.00000) RY*( 6) O   1           s(  0.00%)p 1.00(100.00%)
    12. (0.00000) RY*( 7) O   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    13. (0.00000) RY*( 8) O   1           s(  0.01%)p 1.00( 99.99%)d 0.00(  0.00%)
    14. (0.00000) RY*( 9) O   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    15. (0.00000) RY*(10) O   1           s(  0.00%)p 1.00(  0.07%)d99.99( 99.93%)
    16. (0.00000) RY*(11) O   1           s(  0.00%)p 1.00(  0.13%)d99.99( 99.87%)
    17. (0.00000) RY*(12) O   1           s(  0.02%)p 0.42(  0.01%)d99.99( 99.98%)
    18. (0.00000) RY*(13) O   1           s(  0.01%)p13.24(  0.14%)d99.99( 99.85%)
    19. (0.00329) RY*( 1) H   2           s( 91.78%)p 0.09(  8.22%)
                                           -0.0014  0.9574 -0.0358  0.0000  0.2214
                                            0.1821
    20. (0.00228) RY*( 2) H   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000
    21. (0.00204) RY*( 3) H   2           s( 11.66%)p 7.58( 88.34%)
                                           -0.0082  0.2830  0.1909  0.0000 -0.5938
                                           -0.7286
    22. (0.00006) RY*( 4) H   2           s( 84.84%)p 0.18( 15.16%)
    23. (0.00000) RY*( 5) H   2           s( 11.89%)p 7.41( 88.11%)
    24. (0.00329) RY*( 1) H   3           s( 91.78%)p 0.09(  8.22%)
                                           -0.0014  0.9574 -0.0358  0.0000 -0.2214
                                            0.1821
    25. (0.00228) RY*( 2) H   3           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000
    26. (0.00204) RY*( 3) H   3           s( 11.66%)p 7.58( 88.34%)
                                           -0.0082  0.2830  0.1909  0.0000  0.5938
                                           -0.7286
    27. (0.00006) RY*( 4) H   3           s( 84.84%)p 0.18( 15.16%)
    28. (0.00000) RY*( 5) H   3           s( 11.89%)p 7.41( 88.11%)
    29. (0.00232) BD*( 1) O   1 - H   2  
                ( 28.42%)   0.5331* O   1 s( 15.84%)p 5.30( 84.02%)d 0.01(  0.14%)
                                            0.0000 -0.3967 -0.0321  0.0000  0.0000
                                            0.0000  0.0000 -0.7063  0.0211  0.0007
                                            0.5838 -0.0033  0.0044  0.0000  0.0000
                                            0.0252  0.0096 -0.0260
                ( 71.58%)  -0.8461* H   2 s( 99.83%)p 0.00(  0.17%)
                                           -0.9991 -0.0059  0.0008  0.0000  0.0364
                                           -0.0205
    30. (0.00232) BD*( 1) O   1 - H   3  
                ( 28.42%)   0.5331* O   1 s( 15.84%)p 5.30( 84.02%)d 0.01(  0.14%)
                                            0.0000  0.3967  0.0321  0.0000  0.0000
                                            0.0000  0.0000 -0.7063  0.0211  0.0007
                                           -0.5838  0.0033 -0.0044  0.0000  0.0000
                                            0.0252 -0.0096  0.0260
                ( 71.58%)  -0.8461* H   3 s( 99.83%)p 0.00(  0.17%)
                                            0.9991  0.0059 -0.0008  0.0000  0.0364
                                            0.0205


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                              Line of Centers        Hybrid 1              Hybrid 2
                              ---------------  -------------------   ------------------
              NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ======================================================================================
   1. BD (   1) O   1 - H   2   140.0   90.0   130.5   90.0   9.5      --     --    --
   2. BD (   1) O   1 - H   3   140.0  270.0   130.5  270.0   9.5      --     --    --
   4. LP (   1) O   1             --     --     90.0    0.0   --       --     --    --
   5. LP (   2) O   1             --     --      0.0    0.0   --       --     --    --


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) O   1 - H   2        / 24. RY*(   1) H   3                    3.04    1.19    0.054
   1. BD (   1) O   1 - H   2        / 26. RY*(   3) H   3                    0.79    2.24    0.038
   1. BD (   1) O   1 - H   2        / 30. BD*(   1) O   1 - H   3            1.90    1.05    0.040
   2. BD (   1) O   1 - H   3        / 19. RY*(   1) H   2                    3.04    1.19    0.054
   2. BD (   1) O   1 - H   3        / 21. RY*(   3) H   2                    0.79    2.24    0.038
   2. BD (   1) O   1 - H   3        / 29. BD*(   1) O   1 - H   2            1.90    1.05    0.040
   3. CR (   1) O   1                / 22. RY*(   4) H   2                    0.80   20.86    0.116
   3. CR (   1) O   1                / 27. RY*(   4) H   3                    0.80   20.86    0.116
   4. LP (   1) O   1                / 20. RY*(   2) H   2                    2.53    1.78    0.060
   4. LP (   1) O   1                / 25. RY*(   2) H   3                    2.53    1.78    0.060
   5. LP (   2) O   1                / 19. RY*(   1) H   2                    0.51    1.28    0.023
   5. LP (   2) O   1                / 21. RY*(   3) H   2                    1.32    2.33    0.049
   5. LP (   2) O   1                / 24. RY*(   1) H   3                    0.51    1.28    0.023
   5. LP (   2) O   1                / 26. RY*(   3) H   3                    1.32    2.33    0.049


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H2O)
   1. BD (   1) O   1 - H   2          1.99471    -0.67996  24(v),30(g),26(v)
   2. BD (   1) O   1 - H   3          1.99471    -0.67996  19(v),29(g),21(v)
   3. CR (   1) O   1                  1.99985   -18.88765  22(v),27(v)
   4. LP (   1) O   1                  1.99544    -0.30102  20(v),25(v)
   5. LP (   2) O   1                  1.99531    -0.76632  21(v),26(v),19(v),24(v)
   6. RY*(   1) O   1                  0.00000     1.15880   
   7. RY*(   2) O   1                  0.00000    49.65627   
   8. RY*(   3) O   1                  0.00000     0.82016   
   9. RY*(   4) O   1                  0.00000     4.69193   
  10. RY*(   5) O   1                  0.00000     0.80832   
  11. RY*(   6) O   1                  0.00000     5.03466   
  12. RY*(   7) O   1                  0.00000     0.84385   
  13. RY*(   8) O   1                  0.00000     5.08607   
  14. RY*(   9) O   1                  0.00000     2.94581   
  15. RY*(  10) O   1                  0.00000     3.00749   
  16. RY*(  11) O   1                  0.00000     3.67085   
  17. RY*(  12) O   1                  0.00000     3.11375   
  18. RY*(  13) O   1                  0.00000     3.21645   
  19. RY*(   1) H   2                  0.00329     0.51128   
  20. RY*(   2) H   2                  0.00228     1.47522   
  21. RY*(   3) H   2                  0.00204     1.56186   
  22. RY*(   4) H   2                  0.00006     1.97226   
  23. RY*(   5) H   2                  0.00000     2.48350   
  24. RY*(   1) H   3                  0.00329     0.51128   
  25. RY*(   2) H   3                  0.00228     1.47522   
  26. RY*(   3) H   3                  0.00204     1.56186   
  27. RY*(   4) H   3                  0.00006     1.97226   
  28. RY*(   5) H   3                  0.00000     2.48350   
  29. BD*(   1) O   1 - H   2          0.00232     0.36514   
  30. BD*(   1) O   1 - H   3          0.00232     0.36514   
       -------------------------------
              Total Lewis    9.98001  ( 99.8001%)
        Valence non-Lewis    0.00463  (  0.0463%)
        Rydberg non-Lewis    0.01536  (  0.1536%)
       -------------------------------
            Total unit  1   10.00000  (100.0000%)
           Charge unit  1    0.00000
 Leave Link  607 at Fri Jul 30 15:49:36 2010, MaxMem=    6291456 cpu:       0.0
 (Enter d:\Gaussian\G03W\l9999.exe)
 1|1|UNPC-UNK|Scan|RB3LYP|6-311G(d,p)|H2O1|PCUSER|30-Jul-2010|0||#P RB3
 LYP/6-311G(D,P) SCF(TIGHT) GFINPUT POP(NBO, MK) OPT(MODREDUNDANT)||2Br
 NitroBenz||0,1|O,0.,-0.1500748444,0.|H,0.6296387324,0.6002993775,0.|H,
 -0.6296387324,0.6002993775,0.||Version=x86-Win32-G03RevB.03|State=1-A1
 |HF=-76.4418286,-76.4430666,-76.4441677,-76.4451236,-76.445926,-76.446
 567,-76.4470391,-76.4473349,-76.4474471,-76.4473689,-76.4470931,-76.44
 6613,-76.4459221,-76.4450137,-76.4438817,-76.4425199,-76.4409226,-76.4
 390843,-76.4369998,-76.4346643,-76.4320732|RMSD=1.967e-009,5.119e-009,
 4.694e-009,4.515e-009,4.369e-009,4.257e-009,4.178e-009,4.133e-009,4.12
 2e-009,4.144e-009,4.201e-009,4.292e-009,4.418e-009,4.580e-009,4.779e-0
 09,5.018e-009,5.304e-009,5.646e-009,6.052e-009,6.534e-009,7.108e-009|P
 G=C02V [C2(O1),SGV(H2)]||@


 The impersonal hand of government can
 never replace the helping hand of a neighbor.
                        -- Hubert H. Humphrey
 Job cpu time:  0 days  0 hours  4 minutes 53.0 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      4 Scr=      1
 Normal termination of Gaussian 03 at Fri Jul 30 15:49:37 2010.
