Job Water_min_freq started on pf1.ok.dtu.dk at Mon Dec 11 14:46:10 2006
jobid: pf1-0-457d6121

  +--------------------------------------------------------------------+
  |  Jaguar version 6.5, release 106                                   |
  |                                                                    |
  |  Copyright (c) 2005 Schrodinger,  LLC.                             |
  |  All Rights Reserved.                                              |
  |                                                                    |
  |  Use of this program should be acknowledged in publications as:    |
  |  Jaguar, version 6.5, Schrodinger, LLC, New York, NY, 2005.        |
  +--------------------------------------------------------------------+
   
  start of program pre
  Job name: Water_min_freq
  Executables used: /opt/schrodinger/jaguar-v65106/bin/Linux-x86
  Temporary files : /var/tmp/pf/Water_min_freq
  
  
  basis set:             lacvp*          
  net molecular charge:    0
  multiplicity:            1
  
  number of basis functions....           18
  
 Input geometry:
                                   angstroms
  atom               x                 y                 z
  O1           -0.0663870321     -0.0077460681      0.0000000000 
  H2            0.6151842771     -0.6959925869      0.0000000000 
  H3            0.4384260981      0.8189283095      0.0000000000 
   
  principal moments of inertia:
        amu*angstrom^2:        0.63846        1.17222        1.81068
                g*cm^2: 1.06018770E-40 1.94651145E-40 3.00669915E-40
   
  rotational constants:
               cm^(-1):    26.40360247    14.38099654     9.31013483
                   GHz:   791.56008837   431.13143009   279.11082047
   
  Molecular weight:      18.01 amu
   
  Stoichiometry: H2O
  Molecular Point Group: Cs      
  Point Group used: C1 (symmetry turned off)
  
 
Number of optimization coordinates:     3
Number of independent coordinates:      3
Number of non-redundant coordinates:    3
Number of constrained coordinates:      0
 
Number of geometric degrees of freedom:     3
Maximum geometric degrees of freedom:       3
 " " " " " excluding dummy atoms:           3
 
  nuclear repulsion energy.......       9.088088856 hartrees
 
 Non-default options chosen:
   SCF calculation type: DFT(b3lyp)      
   DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP)
   Geometry will be optimized in redundant internal coordinates
   Vibrational frequencies and related properties will be computed
      from analytic second derivatives
   IR intensities will not be computed
   HF Initial guess: read from Jaguar .in file
   highest accuracy cutoffs used in SCF
   Initial Hessian: read from Jaguar .in file in cartesian coordinates
   Electrostatic potential fit to point charges on atomic centers
   Mulliken populations computed by atom
  
  end of program pre
   
   
  start of program onee
  smallest eigenvalue of S:    6.411E-02
  number of canonical orbitals.....           18
  end of program onee
   
   
  start of program hfig
  initial wavefunction read from .in file
  reading wavefunction from input file
          15  orbitals read from .in file
  virtual orbitals input are ignored
  Largest Normalization error   1.710401265064831E-011
  RMS Normalization error   8.263360754771970E-012
 
  Irreducible     Total no   No of occupied orbitals 
  representation  orbitals   Shell_1  Shell_2    ...
  No Symm           18          5
  ------------------------
  Orbital occupation/shell    1.000
 
  end of program hfig
   
   
  start of program probe
  end of program probe
   
   
  start of program grid
   
  number of gridpoints: 
     atom         O1        H2        H3     total
  grid # 1        99        74        74       247
  grid # 2       111       117       117       345
  grid # 3       226       219       219       664
  grid # 4       412       450       450      1312
  grid # 5      1054      1613      1613      4280
  grid # 6      4304      4304      4304     12912
  grid # 7      1192      1192      1192      3576
  grid # 8      5226      5226      5226     15678
  grid # 9     10596      5378      5378     21352
  grid #10       714       744       744      2202
   
  end of program grid
   
   
  start of program rwr
  end of program rwr
   
   
  start of program scf 
 number of electrons..........         10
 number of alpha electrons....          5
 number of beta electrons.....          5
 number of orbitals, total....         18
 number of doubly-occ'd orbs..          5
 number of open shell orbs....          0
 number of occupied orbitals..          5
 number of virtual orbitals...         13
 number of hamiltonians.......          1
 number of shells.............          1
 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP)
  
       i  u  d  i  g                   
       t  p  i  c  r                                 RMS    maximum
       e  d  i  u  i                       energy  density   DIIS  
       r  t  s  t  d       total energy    change  change    error 
  
etot   1  N  N  1  U     -76.40700238290           6.7E-07  4.0E-06
etot   2  N  N  1  U     -76.40700238317  2.7E-10  0.0E+00  0.0E+00
  
  
 Energy components, in hartrees:
   (A)  Nuclear repulsion............       9.08808885554
   (E)  Total one-electron terms.....    -122.95337264217
   (I)  Total two-electron terms.....      37.45828140346
   (J)    Coulomb....................      46.81081604547
   (K)    Exchange+Correlation.......      -9.35253464200
   (L)  Electronic energy............     -85.49509123871  (E+I)
   (N)  Total energy.................     -76.40700238317  (A+L)
  
 SCFE: SCF energy: DFT(b3lyp)       -76.40700238317 hartrees   iterations:   2
  
 
 HOMO energy:    -0.29019
 LUMO energy:     0.06526
 
  Orbital energies: 
  -19.12963   -0.99675   -0.51680   -0.37048   -0.29019    0.06526
    0.14873    0.77377    0.86114    0.89176    0.93452    1.06687
    1.38369    1.73113    1.74688
 
  end of program scf 
   
   
  start of program der1a
  end of program der1a
   
   
  start of program rwr
  end of program rwr
   
   
  start of program der1b
   
  forces (hartrees/bohr) : total     
   
 atom  label           x              y              z
 ---- --------   -------------  -------------  -------------
    1 O1         -9.092018E-05  -8.945990E-06   3.057378E-10
    2 H2          6.275434E-06  -4.376352E-05   6.602810E-11
    3 H3         -5.065828E-06   4.223574E-05  -2.268902E-11
 -------------   -------------  -------------  -------------
     total       -8.971058E-05  -1.047377E-05   3.490768E-10
   
  end of program der1b
   
   
  start of program geopt   1
  
  geometry optimization step  1
  energy:             -76.40700238317 hartrees
  reading input hessian of dimension     9
   in five columns format
  
  gradient maximum:        5.4072E-05 #  (  4.5000E-04 )
  gradient rms:            4.3390E-05 #  (  3.0000E-04 )
  step size:   0.00016  trust radius:   0.30000
  displacement maximum:    1.1260E-04 #  (  1.8000E-03 )
  displacement rms:        9.0680E-05 #  (  1.2000E-03 )
  predicted energy change:    -5.9367E-09    geom step:   1.5706E-04    full step:   1.5706E-04
  
  ********************************************************
  **           Geometry optimization complete           **
  ********************************************************
  
  center of mass moved by:
     x:     0.0000E+00     y:     0.0000E+00     z:     0.0000E+00
  
  final geometry: 
                                   angstroms
  atom               x                 y                 z
  O1           -0.0663870321     -0.0077460681      0.0000000000 
  H2            0.6151842771     -0.6959925869      0.0000000000 
  H3            0.4384260981      0.8189283095      0.0000000000 
   
  principal moments of inertia:
        amu*angstrom^2:        0.63846        1.17222        1.81068
                g*cm^2: 1.06018770E-40 1.94651145E-40 3.00669915E-40
   
  rotational constants:
               cm^(-1):    26.40360247    14.38099654     9.31013483
                   GHz:   791.56008837   431.13143009   279.11082047
   
  nuclear repulsion energy.......       9.088088856 hartrees
  -------------------------------------------------
 /  end of geometry optimization iteration   1   /
 -------------------------------------------------
   
  end of program geopt
   
   
  start of program ch
  gridpoints used for charge fit         4232
    out of a possible maximum of         4280
  
   Electrostatic potential fitting constrained to reproduce
     total charge:                yes
     dipole moment:               no 
     traceless quadrupole moment: no 
     traceless octapole moment:   no 
  
  Atomic charges from electrostatic potential: 
   
 Atom       O1           H2           H3      
 Charge   -0.73987      0.36994      0.36994
  
  sum of atomic charges:     0.000000
   
 RMS Error   1.42E-03 hartrees
 
  Atomic charges from Mulliken population analysis: 
   
 Atom       O1           H2           H3      
 Charge   -0.79428      0.39714      0.39714
  
  sum of atomic charges:     0.000000
   
  end of program ch
   
   
  start of program onee
  smallest eigenvalue of S:    6.411E-02
  number of canonical orbitals.....           18
  end of program onee
   
   
  start of program rwr
  end of program rwr
   
   
  start of program scf 
 number of electrons..........         10
 number of alpha electrons....          5
 number of beta electrons.....          5
 number of orbitals, total....         18
 number of doubly-occ'd orbs..          5
 number of open shell orbs....          0
 number of occupied orbitals..          5
 number of virtual orbitals...         13
 number of hamiltonians.......          1
 number of shells.............          1
 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP)
  
       i  u  d  i  g                   
       t  p  i  c  r                                 RMS    maximum
       e  d  i  u  i                       energy  density   DIIS  
       r  t  s  t  d       total energy    change  change    error 
  
etot   1  N  N  1  U     -76.40700238318           4.4E-07  2.1E-06
etot   2  N  N  1  U     -76.40700238325  6.3E-11  0.0E+00  0.0E+00
  
  
 Energy components, in hartrees:
   (A)  Nuclear repulsion............       9.08808885554
   (E)  Total one-electron terms.....    -122.95331159517
   (I)  Total two-electron terms.....      37.45822035638
   (J)    Coulomb....................      46.81074685763
   (K)    Exchange+Correlation.......      -9.35252650125
   (L)  Electronic energy............     -85.49509123879  (E+I)
   (N)  Total energy.................     -76.40700238325  (A+L)
  
 SCFE: SCF energy: DFT(b3lyp)       -76.40700238325 hartrees   iterations:   2
  
 
 HOMO energy:    -0.29020
 LUMO energy:     0.06526
 
  Orbital energies: 
  -19.12964   -0.99675   -0.51680   -0.37048   -0.29020    0.06526
    0.14873    0.77377    0.86113    0.89176    0.93452    1.06686
    1.38368    1.73112    1.74688
 
  end of program scf 
   
   
  start of program cutabab2
  end of program cutabab2
   
   
  start of program der2a
  end of program der2a
   
   
  start of program der2b
  end of program der2b
   
   
  start of program der2nda
  end of program der2nda
   
   
  start of program der2ndb
  end of program der2ndb
   
   
  start of program rwr
  end of program rwr
   
   
  start of program cphfa
       1  vectors produced in CPHF
  
     v    i  j  k  i  g
     e    t  c  c  c  r
     c    e  o  o  u  i
     t    r  r  r  t  d       RMS  
  
     1    1  0  0  6  M     1.4E-01
     1    2  0  0  6  M     7.5E-03
     1    3  0  0  6  M     7.1E-04
     1    4  0  0  6  M     4.0E-05
  end of program cphfa
   
   
  start of program freq
   
  harmonic frequencies in cm**-1, reduced masses in amu,
  force constants in mDyne/A, and
  normal modes in cartesian coordinates:
  
  frequencies      1710.70  3722.32  3844.91
  reduc. mass         0.52     0.49     0.52
  force const         0.90     4.00     4.51
    O1       X     0.06754 -0.04839 -0.00781
    O1       Y     0.00788 -0.00565  0.06685
    O1       Z     0.00000  0.00000  0.00000
    H2       X    -0.48840  0.45028  0.47738
    H2       Y    -0.46999 -0.52385 -0.48207
    H2       Z     0.00000  0.00000  0.00000
    H3       X    -0.58348  0.31767 -0.35350
    H3       Y     0.34493  0.61358 -0.57887
    H3       Z     0.00000  0.00000  0.00000
  
  
  Thermochemical properties at    1.0000 atm
  
  rotational symmetry number:  1

  rotational temperatures (K):  37.988672  20.690925  13.395129
   
  vibrational temperatures:
       mode:      1        2        3
  temp. (K):  2461.30  5355.55  5531.94
   
   
  Thermodynamic properties calculated assuming an ideal gas

  In the table below, the units for temperature
  are kelvins, the units for U, H, and G are
  kcal/mol and the units for Cv and S are cal/(mol K)

  The zero point energy (ZPE):     13.263 kcal/mol
  is not included in U, H, or G in the table below


  T =   298.15 K
   
              U         Cv          S          H          G
          ---------  ---------  ---------  ---------  ---------
  trans.      0.889      2.981     34.609      1.481     -8.837
    rot.      0.889      2.981     11.899      0.889     -2.659
    vib.      0.001      0.035      0.005      0.001      0.000
   elec.      0.000      0.000      0.000      0.000      0.000
   total      1.779      5.997     46.512      2.371    -11.496
   
  Total internal energy, Utot (SCFE + ZPE + U):     -76.383031 hartrees
              Total enthalpy, Htot (Utot + pV):     -76.382087 hartrees
    Total Gibbs free energy, Gtot (Htot - T*S):     -76.404186 hartrees
   
  end of program freq
   
 Total cpu seconds     user:       4.800   user+sys:       5.540
  
 Total elapsed time:    9 seconds

Job Water_min_freq completed on pf1.ok.dtu.dk at Mon Dec 11 14:46:19 2006

