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| See the **Orient** commands in [[ajm:orient:examples:water2-orient-energy-calculation|Water dimer Orient commands]] | See the **Orient** commands in [[ajmorientexampleswater2-orient-energy-calculation|Water dimer Orient commands]] |
Contents
Water dimer: Orient output
See the **Orient** commands in Water dimer Orient commands
ORIENT version 4.8.08 05 Dec 2012
by
Anthony Stone
with contributions from
Andreas Dullweber, Ola Engkvist, Elena Fraschini, Matt Hodges,
Andy Meredith, David Nutt, Paul Popelier and David Wales
Starting at 14:45:18 on 9 May 2013
Parameters for this version:
Maximum rank of multipole moments: 5
Maximum rank of polarizabilities: 4
Values of settable parameters:
Maximum number of molecules: 5
Maximum number of sites: 20
Maximum number of polarizable sites: 20
Maximum number of polarizability matrices 50000
Maximum number of geometrical parameters: 1500
Maximum number of site types: 20
Maximum number of site pairs: 100000
Maximum number of pair interaction terms: 50000
Maximum number of S functions: 50000
Maximum number of layers: 0
Maximum number of energy points in a fit 500
Maximum number of fitting parameters 250
Variables:
1 Rx = 0.00000 B 2 Ry = 0.00000 B 3 Rz = 0.00000 B
4 alpha = 0.00000 D 5 Nx = 0.00000 B 6 Ny = 0.00000 B
7 Nz = 1.00000 B 8 Index = 0.00000 B
Molecule 1 (Site 1): H2O_A
Origin position (cartesian) 0.00000 0.00000 0.00000
Site 2: O Type O
Position (cartesian) 0.00000 0.00000 0.00000
Charge -0.40063
Dipole -0.37877 0.00000 0.00000
Quadrupole 0.13434 0.00000 0.00000 1.52938 0.00000
Octopole 1.24240 0.00000 0.00000 -2.99988 0.00000
0.00000 0.00000
Hexadecapole -3.81342 0.00000 0.00000 5.41380 0.00000
0.00000 0.00000 3.08420 0.00000
Site 3: H1 Type H
Position (cartesian) -1.45365 0.00000 -1.12169
Charge 0.20031
Dipole 0.04355 0.01792 0.00000
Site 4: H2 Type H
Position (cartesian) 1.45365 0.00000 -1.12169
Charge 0.20031
Dipole 0.04355 -0.01792 0.00000
Axes redefined for site O
Local axes: x y z
Global axes: X 0.00000 1.00000 0.00000
Y 0.00000 0.00000 -1.00000
Z -1.00000 0.00000 0.00000
Transformed (local) moments for site O
Charge -0.40063
Dipole 0.00000 0.37877 0.00000
Quadrupole -1.39165 0.00000 0.00000 -0.64835 0.00000
Octopole 0.00000 -1.61080 0.00000 0.00000 0.00000
-2.81925 0.00000
Hexadecapole 3.87718 0.00000 0.00000 1.46487 0.00000
0.00000 0.00000 -6.01543 0.00000
Axes redefined for site H1
Local axes: x y z
Global axes: X 0.79170 0.61091 -0.00000
Y 0.00000 0.00000 1.00000
Z 0.61091 -0.79170 0.00000
Transformed (local) moments for site H1
Charge 0.20031
Dipole 0.00000 0.04079 -0.02353
Axes redefined for site H2
Local axes: x y z
Global axes: X -0.79170 -0.61091 -0.00000
Y 0.00000 0.00000 -1.00000
Z 0.61091 -0.79170 0.00000
Transformed (local) moments for site H2
Charge 0.20031
Dipole 0.00000 0.04079 -0.02353
Position of site O relative to site H2O_A
0.00000 0.00000 0.00000
Axes for site O defined relative to site H2O_A
Local axes: x y z
Axes of parent: p_x 0.00000 1.00000 0.00000
p_y 0.00000 0.00000 -1.00000
p_z -1.00000 0.00000 0.00000
Quaternion parameters: 0.50000 0.50000 0.50000 -0.50000
Rotation through 120.000 about ( 0.57735, 0.57735, -0.57735 )
Position of site H1 relative to site H2O_A
-1.45365 0.00000 -1.12169
Axes for site H1 defined relative to site H2O_A
Local axes: x y z
Axes of parent: p_x 0.79170 0.61091 0.00000
p_y 0.00000 0.00000 1.00000
p_z 0.61091 -0.79170 0.00000
Quaternion parameters: 0.66927 -0.66927 -0.22820 -0.22820
Rotation through 95.9781 about ( -0.90075, -0.30712, -0.30712 )
Position of site H2 relative to site H2O_A
1.45365 0.00000 -1.12169
Axes for site H2 defined relative to site H2O_A
Local axes: x y z
Axes of parent: p_x -0.79170 -0.61091 0.00000
p_y 0.00000 0.00000 -1.00000
p_z 0.61091 -0.79170 0.00000
Quaternion parameters: 0.22820 0.22820 -0.66927 0.66927
Rotation through 153.618 about ( 0.23438, -0.68741, 0.68741 )
Polarizabilities for molecule H2O_A
Reading polarizabilities
Done
Molecule 2 (Site 5): H2O_B
Origin position (cartesian) Rx Ry Rz
Rotated by alpha about Nx Ny Nz
Site 6: O Type O
Position (cartesian) 0.00000 0.00000 0.00000
Rotated by 0.0 about 0.0 0.0 0.0
Charge -0.40063
Dipole -0.37877 0.00000 0.00000
Quadrupole 0.13434 0.00000 0.00000 1.52938 0.00000
Octopole 1.24240 0.00000 0.00000 -2.99988 0.00000
0.00000 0.00000
Hexadecapole -3.81342 0.00000 0.00000 5.41380 0.00000
0.00000 0.00000 3.08420 0.00000
Site 7: H1 Type H
Position (cartesian) -1.45365 0.00000 -1.12169
Rotated by 0.0 about 0.0 0.0 0.0
Charge 0.20031
Dipole 0.04355 0.01792 0.00000
Site 8: H2 Type H
Position (cartesian) 1.45365 0.00000 -1.12169
Rotated by 0.0 about 0.0 0.0 0.0
Charge 0.20031
Dipole 0.04355 -0.01792 0.00000
Axes redefined for site O
Local axes: x y z
Global axes: X 0.00000 1.00000 0.00000
Y 0.00000 0.00000 -1.00000
Z -1.00000 0.00000 0.00000
Transformed (local) moments for site O
Charge -0.40063
Dipole 0.00000 0.37877 0.00000
Quadrupole -1.39165 0.00000 0.00000 -0.64835 0.00000
Octopole 0.00000 -1.61080 0.00000 0.00000 0.00000
-2.81925 0.00000
Hexadecapole 3.87718 0.00000 0.00000 1.46487 0.00000
0.00000 0.00000 -6.01543 0.00000
Axes redefined for site H1
Local axes: x y z
Global axes: X 0.79170 0.61091 -0.00000
Y 0.00000 0.00000 1.00000
Z 0.61091 -0.79170 0.00000
Transformed (local) moments for site H1
Charge 0.20031
Dipole 0.00000 0.04079 -0.02353
Axes redefined for site H2
Local axes: x y z
Global axes: X -0.79170 -0.61091 -0.00000
Y 0.00000 0.00000 -1.00000
Z 0.61091 -0.79170 0.00000
Transformed (local) moments for site H2
Charge 0.20031
Dipole 0.00000 0.04079 -0.02353
Position of site O relative to site H2O_B
0.00000 0.00000 0.00000
Axes for site O defined relative to site H2O_B
Local axes: x y z
Axes of parent: p_x 0.00000 1.00000 0.00000
p_y 0.00000 0.00000 -1.00000
p_z -1.00000 0.00000 0.00000
Quaternion parameters: 0.50000 0.50000 0.50000 -0.50000
Rotation through 120.000 about ( 0.57735, 0.57735, -0.57735 )
Position of site H1 relative to site H2O_B
-1.45365 0.00000 -1.12169
Axes for site H1 defined relative to site H2O_B
Local axes: x y z
Axes of parent: p_x 0.79170 0.61091 0.00000
p_y 0.00000 0.00000 1.00000
p_z 0.61091 -0.79170 0.00000
Quaternion parameters: 0.66927 -0.66927 -0.22820 -0.22820
Rotation through 95.9781 about ( -0.90075, -0.30712, -0.30712 )
Position of site H2 relative to site H2O_B
1.45365 0.00000 -1.12169
Axes for site H2 defined relative to site H2O_B
Local axes: x y z
Axes of parent: p_x -0.79170 -0.61091 0.00000
p_y 0.00000 0.00000 -1.00000
p_z 0.61091 -0.79170 0.00000
Quaternion parameters: 0.22820 0.22820 -0.66927 0.66927
Rotation through 153.618 about ( 0.23438, -0.68741, 0.68741 )
Polarizabilities for molecule H2O_B
Reading polarizabilities
Done
WARNING: string truncated
WARNING: string truncated
WARNING: string truncated
Pair potentials
Default values
Pre-exponential factor: 1.0000E-03
Dispersion damping type 1 Parameters 1.9300
No induction damping
Types: O and O
Pre-exponential factor: 1.0000E-03
No dispersion damping
Induction damping type 1 Parameters 1.0900
Index t1 t2 j rho alpha C6
1 00 00 0 5.621948 2.154523 22.11
2 00 10 1 -0.052563 0.000000
5 10 00 1 -0.052563 0.000000
8 00 20 2 -0.019649 0.000000
22 20 00 2 -0.019649 0.000000
Types: O and H
Pre-exponential factor: 1.0000E-03
No dispersion damping
Induction damping type 1 Parameters 1.6100
Index t1 t2 j rho alpha C6
1 00 00 0 4.966920 1.922795 4.737
2 00 10 1 -0.264044 0.000000
5 10 00 1 -0.016025 0.000000
22 20 00 2 0.032885 0.000000
Types: H and O
Pre-exponential factor: 1.0000E-03
No dispersion damping
Induction damping type 1 Parameters 1.6100
Index t1 t2 j rho alpha C6
1 00 00 0 4.966920 1.922795 4.737
2 00 10 1 -0.016025 0.000000
5 10 00 1 -0.264044 0.000000
8 00 20 2 0.032885 0.000000
Types: H and H
Pre-exponential factor: 1.0000E-03
No dispersion damping
Induction damping type 1 Parameters 1.8000
Index t1 t2 j rho alpha C6
1 00 00 0 3.671346 1.765547 1.024
2 00 10 1 -0.316753 0.000000
5 10 00 1 -0.316753 0.000000
Rx Ry Rz alpha Nx Ny Nz Index es er ind disp total
900.00000 -3.87666 0.00000 -2.35391 133.12505 -0.63721 0.63721 -0.43351 -55.833023 229.678533 -8.658114 -40.595142 124.592254
901.00000 -4.03818 0.00000 -2.45199 133.12505 -0.63721 0.63721 -0.43351 -46.901033 159.374179 -6.939524 -28.312383 77.221239
902.00000 -4.83352 0.00000 -2.93492 133.12505 -0.63721 0.63721 -0.43351 -22.482482 26.398108 -2.376306 -6.587206 -5.047885
903.00000 -5.65346 0.00000 -3.43278 133.12505 -0.63721 0.63721 -0.43351 -12.208447 4.148708 -0.854375 -2.091778 -11.005892
904.00000 -6.46109 0.00000 -3.92318 133.12505 -0.63721 0.63721 -0.43351 -7.384505 0.672581 -0.346162 -0.834572 -7.892658
905.00000 -8.07636 0.00000 -4.90397 133.12505 -0.63721 0.63721 -0.43351 -3.290422 0.017849 -0.075598 -0.193682 -3.541853
906.00000 -9.69164 0.00000 -5.88477 133.12505 -0.63721 0.63721 -0.43351 -1.744248 0.000480 -0.022166 -0.061243 -1.827178
907.00000 -4.36124 0.00000 -2.64814 133.12505 -0.63721 0.63721 -0.43351 -34.046794 76.756850 -4.463543 -14.819180 23.427332
908.00000 -4.52276 0.00000 -2.74622 133.12505 -0.63721 0.63721 -0.43351 -29.354722 53.275979 -3.588536 -11.053625 9.279096
909.00000 -4.68429 0.00000 -2.84430 133.12505 -0.63721 0.63721 -0.43351 -25.481864 36.982355 -2.892406 -8.387054 0.221031
910.00000 -5.00735 0.00000 -3.04046 133.12505 -0.63721 0.63721 -0.43351 -19.549184 17.826988 -1.897049 -5.044556 -8.663802
911.00000 -5.16887 0.00000 -3.13854 133.12505 -0.63721 0.63721 -0.43351 -17.260144 12.379462 -1.544724 -3.986585 -10.411992
912.00000 -5.33040 0.00000 -3.23662 133.12505 -0.63721 0.63721 -0.43351 -15.312118 8.597690 -1.262793 -3.184926 -11.162147
913.00000 -3.55360 0.00000 -2.15775 133.12505 -0.63721 0.63721 -0.43351 -82.157311 477.065797 -13.407482 -91.668841 289.832164
914.00000 -3.71513 0.00000 -2.25583 133.12505 -0.63721 0.63721 -0.43351 -67.246970 331.013054 -10.789332 -59.956555 193.020196
Finished at 14:45:18 on 9 May 2013