## page was renamed from ajm/orient/examples/water2-orient-energy-calculation-output ## page was renamed from ajmorientexampleswater2-orient-energy-calculation-output #acl +All:read apw185:read,write,delete Known:read All: <> == Water dimer: Orient output == See the **Orient** commands in [[ajm/orient/examples/water2-orient-energy-calculation|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 }}}