## page was renamed from AJMGrpOnly/camcasp/isa/examples/h2o-atz-output ## page was renamed from ajm/camcasp/isa/examples/h2o-atz-output #acl +All:read apw185:read,write,delete Known:read All: <> = H2O : aTZ ISA : Partial Output = {{{ CamCASP version 5.7.00 Fri 30 Aug 2013 17:25:15 BST by Alston J. Misquitta and Anthony J. Stone with contributions from Robert Bukowski, Wojciech Cencek and the authors of GAMESS(US) and GEM91 Starting on 05-09-2013 at 10:30:19.714 ================================================================ Compiled on Aug 17 2013 at 22:47:20 Compiler : gfortran Version : unknown VCS BASE repository version: 22514 Working directory: /Users/alston/projects/ISA/work/H2O/H2O_aTZ/stockholder Running on: maigret.home ================================================================ ... ... MOLECULE H2O at 0.0 0.0 0.0 Charge 0 Echo No ! IP 0.4638 a.u. IP 0.00 a.u. Hessian format SAPT2006 MO-file vectA.data Format BINARY Basis Main Spherical Units Bohr Format GAMESS O 8.0 0.00000000 0.00000000 0.00000000 TYPE O H1 1.0 -1.45365196 0.00000000 -1.12168732 TYPE H H2 1.0 1.45365196 0.00000000 -1.12168732 TYPE H End Basis Aux ! Cartesian Spherical Units Bohr Format TURBOMOLE O 8.0 0.00000000 0.00000000 0.00000000 TYPE O LIMITING basis on this site upto G symmetry H1 1.0 -1.45365196 0.00000000 -1.12168732 TYPE H LIMITING basis on this site upto G symmetry Minimum s-exponent is 0.200000 H2 1.0 1.45365196 0.00000000 -1.12168732 TYPE H LIMITING basis on this site upto G symmetry Minimum s-exponent is 0.200000 End END WARNING code 1 passed by normalize_axis called by rotation_matrix_quaternion at line 112 WARNING code 1 passed by rotation_matrix called by rotate_molecule at line 1260 WARNING code 1 passed by rotate_molecule called by update_molecular_geometry at line 1567 WARNING code 1 passed by normalize_axis called by rotation_matrix_quaternion at line 112 WARNING code 1 passed by rotation_matrix called by rotate_molecular_orbitals at line 1650 ============================================================ Summary for H2O 1 O 8.00 0.0000 0.0000 0.0000 2 H1 1.00 -1.4537 0.0000 -1.1217 3 H2 1.00 1.4537 0.0000 -1.1217 Molecular charge = 0 Molecular IP = 0.000000 a.u. Number of molecular orbitals = 92 Occupied orbitals = 5 Virtual orbitals = 87 Main basis: Size = 92 Shells = 32 Type = MC Atoms = 3 Sites(Main) = 3 Site Types = 2 GTOs = Spherical Aux basis: Size = 207 Shells = 65 Type = MC Sites(Aux) = 3 GTOs = Spherical Initialized stockholder atoms = T MO-file : vectA.data Type BINARY ============================================================ SET QUAD Type Gauss-Legendre Beta 0.5 END Finished reading in QUADRATURE block BEGIN GRID Molecule H2O Angular 200 Radial 40 END Subroutine construct_molecular_integration_grid enter Using 40-point Euler-MacLaurin radial quadrature Using 230-point Lebedev quadrature Becke smoothing parameter = 3 Subroutine construct_molecular_integration_grid exit ... ... BEGIN DF Molecule H2O Type RHO Eta = 0.0 Lambda = 0.0 Gamma = 0.0 Print only normalization constraints END Subroutine lineq_lu_iter enter Normalization tests for fitted density of H2O \int \rho(r) dr = 9.99995 Differs from expected value of 10 by .00005 End of normalization tests Begin Multipoles Molecule H2O DF Type RHO without constraints Rank 4 End Finished reading in the DIST_MOM block Now for the calculations... Total moments are computed w.r.t. the origin: Origin : ( 0.0000, 0.0000, 0.0000) BOHR Subroutine lineq_lu_iter enter Total multipole moments w.r.t. centre: 0.0000 0.0000 0.0000 Order: 0 -9.999947 Order: 1 1.501943 0.000000 0.000000 Order: 2 -0.326574 -0.000000 -0.000000 -1.485891 -0.000000 Order: 3 -2.269383 0.000000 0.000000 4.965665 0.000000 0.000000 0.000000 Order: 4 4.821125 -0.000000 -0.000000 -6.666738 -0.000000 0.000000 -0.000000 -2.921536 -0.000000 ! Multipole moments for H2O ! Based on DF-type : RHO O 0.00000000 0.00000000 0.00000000 Type O Rank 4 -0.586849 0.019589 -0.000000 -0.000000 0.070480 0.000000 0.000000 0.457811 -0.000000 -0.198732 -0.000000 0.000000 0.287110 0.000000 -0.000000 0.000000 -0.017859 -0.000000 -0.000000 0.004056 -0.000000 0.000000 -0.000000 0.060617 0.000000 H1 -1.45365196 0.00000000 -1.12168732 Type H Rank 4 0.293451 -0.051350 -0.124809 0.000000 0.010166 -0.017308 0.000000 0.006891 0.000000 -0.022102 0.000272 0.000000 0.055578 -0.000000 0.067412 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 H2 1.45365196 0.00000000 -1.12168732 Type H Rank 4 0.293451 -0.051350 0.124809 -0.000000 0.010166 0.017308 0.000000 0.006891 0.000000 -0.022102 -0.000272 0.000000 0.055578 -0.000000 -0.067412 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 End of distributed moment module BEGIN DF Molecule H2O Type RHO Eta = 0.0 Lambda = 0.0 Gamma = 1e-4 DeltaZ = 0.9 Print only normalization constraints END Subroutine lineq_lu_iter enter Normalization tests for fitted density of H2O \int \rho(r) dr = 10.00033 Differs from expected value of 10 by .00033 End of normalization tests Begin Multipoles Molecule H2O DF Type RHO with constraints Rank 4 End Finished reading in the DIST_MOM block Now for the calculations... Total moments are computed w.r.t. the origin: Origin : ( 0.0000, 0.0000, 0.0000) BOHR Subroutine lineq_lu_iter enter Total multipole moments w.r.t. centre: 0.0000 0.0000 0.0000 Order: 0 -10.000331 Order: 1 1.500495 0.000000 0.000000 Order: 2 -0.321449 -0.000000 -0.000000 -1.470097 -0.000000 Order: 3 -2.236072 0.000000 0.000000 4.975374 0.000000 0.000000 0.000000 Order: 4 4.650279 -0.000000 -0.000000 -6.522732 -0.000000 0.000000 -0.000000 -2.971570 -0.000000 ! Multipole moments for H2O ! Based on DF-type : RHO O 0.00000000 0.00000000 0.00000000 Type O Rank 4 -0.006123 -0.429176 0.000000 -0.000000 0.178847 0.000000 0.000000 0.864145 -0.000000 0.001484 -0.000000 0.000000 -0.196099 0.000000 -0.000000 0.000000 -0.075654 0.000000 -0.000000 0.101729 -0.000000 0.000000 -0.000000 0.107357 0.000000 H1 -1.45365196 0.00000000 -1.12168732 Type H Rank 4 0.002896 -0.153603 -0.276067 0.000000 0.007614 -0.087384 0.000000 -0.037499 0.000000 0.007222 -0.045609 0.000000 0.002909 -0.000000 0.064238 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 H2 1.45365196 0.00000000 -1.12168732 Type H Rank 4 0.002896 -0.153603 0.276067 -0.000000 0.007614 0.087384 0.000000 -0.037499 0.000000 0.007222 0.045609 0.000000 0.002909 -0.000000 -0.064238 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 End of distributed moment module Begin Stockholder Molecule H2O DF = Drho W-INIT = Drho-C ISA-Algorithm DF+ISA Zeta = 0.1 Solver GELSS Condition = 1e-08 Convergence Convergence-Type Q EPS-Norm = 1.0e-10 EPS-Q = 1.0e-4 Max-Iter = 160 W-Damping = 0.0 W-Mix-Fraction = 0.0 Skip-Iterations = 20 End Finished reading in the STOCKHOLDER:CONVERGENCE block. W-TAILS Func = 1 R1-Multiplier = 2.0 R2-Multiplier = 3.0 Fit-Type = 3 W-Tests END End Finished reading in the STOCKHOLDER block. Using ISA algorithm DF+ISA Minimizing: ||\sum_a \rho^{a} - \rho|| + \zeta \sum_a ||\rho^{a} - \rho w^{a}/(\sum_{b} w^{b})|| using squared overlap norm. That is, this is the DF-ISA method. w-initialization 3 : Using coeffs from Drho_c BEGIN TEST SHAPE-FUNCTIONS: INITIALIZATION Atomindx Label W0-norm W-Norm Charge Converged ===================================================================== 1 O 0.000000000 8.006123115 -0.006123115 n 2 H1 0.000000000 0.997104152 0.002895848 n 3 H2 0.000000000 0.997104152 0.002895848 n ===================================================================== Residual charge = -0.000331420 ==================================================== Begin Shape-function tests on Tails DBG charges 0.43256067544047572 9.75706311980844565E-002 4.0704327133286720 Func(1) O 8 4.43331 2.59223 0.83995 DBG charges 0.15178128939863517 0.15950282469393665 0.88076499164161470 Func(1) H1 1 0.95159 2.67023 0.89127 DBG charges 0.15178128948634456 0.15950282467477694 0.88076499170827782 Func(1) H2 1 0.95159 2.67023 0.89127 End Shape-function tests on Tails END TEST SHAPE-FUNCTIONS: INITIALIZATION Stockholder iteration : 1 BEGIN TEST SHAPE-FUNCTIONS: ITERATION 1 Atomindx Label W0-norm W-Norm Charge Converged ===================================================================== 1 O 0.000000000 8.006123115 -0.006123115 n 2 H1 0.000000000 0.997104152 0.002895848 n 3 H2 0.000000000 0.997104152 0.002895848 n ===================================================================== Residual charge = -0.000331420 ==================================================== ... ... Stockholder iteration : 42 Stockholder shape function converged for atom 1 Stockholder shape function converged for atom 2 Stockholder shape function converged for atom 3 BEGIN TEST SHAPE-FUNCTIONS: ITERATION 42 Atomindx Label W0-norm W-Norm Charge Converged ===================================================================== 1 O 8.832287022 8.832375447 -0.832375447 Y 2 H1 0.584109275 0.584065163 0.415934837 Y 3 H2 0.584109275 0.584065163 0.415934837 Y ===================================================================== Residual charge = -0.000505773 ==================================================== Begin Shape-function tests on Tails DBG charges 0.58167823483750092 0.11433777943602326 4.6345345577145718 Func(1) O 8 5.08737 2.53531 0.80348 DBG charges 7.05377547091736445E-002 0.27939326029175071 0.26691221267255499 Func(1) H1 1 0.25247 2.43997 0.74418 DBG charges 7.05377545559214697E-002 0.27939326040588119 0.26691221260713355 Func(1) H2 1 0.25247 2.43997 0.74418 End Shape-function tests on Tails END TEST SHAPE-FUNCTIONS: ITERATION 42 Stockholder convergence on iteration : 42 BEGIN TEST SHAPE-FUNCTIONS: FINAL Atomindx Label W0-norm W-Norm Charge Converged ===================================================================== 1 O 8.832375447 8.832375447 -0.832375447 Y 2 H1 0.584065163 0.584065163 0.415934837 Y 3 H2 0.584065163 0.584065163 0.415934837 Y ===================================================================== Residual charge = -0.000505773 ==================================================== Begin Shape-function tests on Tails DBG charges 0.58172174180962266 0.11435555410603826 4.6340946419710063 Func(1) O 8 5.08696 2.53526 0.80344 DBG charges 7.05147073240496580E-002 0.27925554863961927 0.26697748731809778 Func(1) H1 1 0.25251 2.44017 0.74431 DBG charges 7.05147071650364665E-002 0.27925555336423818 0.26697748371368774 Func(1) H2 1 0.25251 2.44017 0.74431 End Shape-function tests on Tails END TEST SHAPE-FUNCTIONS: FINAL BEGIN SHAPE-FUNCTIONS Atom 1 Name O atom in molecule H2O type(FuncExpansion) :: Shape function (curr): O atom in molecule H2O Norm :: 0.000000 Normalization constraint Lambda :: 0.000000 Repulsion constraint Eta :: 0.000000 Molecule :: H2O Molecule Index :: 1 Which Basis :: shape Tolerance: 0.000000 Indx Symm alpha ContCoeff D_k ContCoeff*D_k 1 281.60000000 48.99306166 2.66441851 130.53802051 *exp(- 281.60000*x*x) + 2 140.80000000 29.13144875 -0.41968796 -12.22611841 *exp(- 140.80000*x*x) + 3 70.40000000 17.32166306 4.37193957 75.72926413 *exp(- 70.40000*x*x) + 4 35.20000000 10.29952248 1.53282798 15.78739629 *exp(- 35.20000*x*x) + 5 17.60000000 6.12413271 1.74518850 10.68776595 *exp(- 17.60000*x*x) + 6 8.80000000 3.64143109 -0.53286740 -1.94039991 *exp(- 8.80000*x*x) + 7 4.40000000 2.16520788 0.24364377 0.52753942 *exp(- 4.40000*x*x) + 8 2.20000000 1.28744031 0.48931933 0.62996943 *exp(- 2.20000*x*x) + 9 1.10000000 0.76551659 0.86479995 0.66201871 *exp(- 1.10000*x*x) + 10 0.55000000 0.45517889 0.31286270 0.14240849 *exp(- 0.55000*x*x) + 11 0.27500000 0.27065099 0.05605062 0.01517016 *exp(- 0.27500*x*x) + 12 0.13750000 0.16093004 0.00421329 0.00067804 *exp(- 0.13750*x*x) + ============================================================= Atom 2 Name H1 atom in molecule H2O type(FuncExpansion) :: Shape function (curr): H1 atom in molecule H2O Norm :: 0.000000 Normalization constraint Lambda :: 0.000000 Repulsion constraint Eta :: 0.000000 Molecule :: H2O Molecule Index :: 1 Which Basis :: shape Tolerance: 0.000000 Indx Symm alpha ContCoeff D_k ContCoeff*D_k 1 32.00000000 9.58898360 0.01498651 0.14370542 *exp(- 32.00000*x*x) + 2 17.60000000 6.12413271 -0.01955405 -0.11975163 *exp(- 17.60000*x*x) + 3 8.80000000 3.64143109 0.04500513 0.16388307 *exp(- 8.80000*x*x) + 4 4.40000000 2.16520788 -0.00690361 -0.01494775 *exp(- 4.40000*x*x) + 5 2.20000000 1.28744031 0.11277333 0.14518893 *exp(- 2.20000*x*x) + 6 1.10000000 0.76551659 0.02728875 0.02088999 *exp(- 1.10000*x*x) + 7 0.55000000 0.45517889 0.03053118 0.01389715 *exp(- 0.55000*x*x) + 8 0.27500000 0.27065099 0.00233478 0.00063191 *exp(- 0.27500*x*x) + ============================================================= Atom 3 Name H2 atom in molecule H2O type(FuncExpansion) :: Shape function (curr): H2 atom in molecule H2O Norm :: 0.000000 Normalization constraint Lambda :: 0.000000 Repulsion constraint Eta :: 0.000000 Molecule :: H2O Molecule Index :: 1 Which Basis :: shape Tolerance: 0.000000 Indx Symm alpha ContCoeff D_k ContCoeff*D_k 1 32.00000000 9.58898360 0.01498651 0.14370542 *exp(- 32.00000*x*x) + 2 17.60000000 6.12413271 -0.01955406 -0.11975163 *exp(- 17.60000*x*x) + 3 8.80000000 3.64143109 0.04500513 0.16388307 *exp(- 8.80000*x*x) + 4 4.40000000 2.16520788 -0.00690361 -0.01494775 *exp(- 4.40000*x*x) + 5 2.20000000 1.28744031 0.11277333 0.14518893 *exp(- 2.20000*x*x) + 6 1.10000000 0.76551659 0.02728875 0.02088999 *exp(- 1.10000*x*x) + 7 0.55000000 0.45517889 0.03053118 0.01389715 *exp(- 0.55000*x*x) + 8 0.27500000 0.27065099 0.00233478 0.00063191 *exp(- 0.27500*x*x) + ============================================================= END SHAPE-FUNCTIONS Begin Multipoles Molecule H2O DF Type ISA Rank 4 End Finished reading in the DIST_MOM block Now for the calculations... Total moments are computed w.r.t. the origin: Origin : ( 0.0000, 0.0000, 0.0000) BOHR Subroutine lineq_lu_iter enter Subroutine lineq_lu_iter enter Total multipole moments w.r.t. centre: 0.0000 0.0000 0.0000 Order: 0 -10.000506 Order: 1 1.503782 -0.000000 0.000000 Order: 2 -0.334462 0.000000 -0.000000 -1.461530 -0.000000 Order: 3 -2.239059 -0.000000 -0.000000 4.885732 -0.000000 0.000000 -0.000000 Order: 4 4.072753 0.000000 -0.000000 -6.019398 -0.000000 -0.000000 -0.000000 -2.395017 0.000000 ! Multipole moments for H2O ! Based on DF-type : ISA O 0.00000000 0.00000000 0.00000000 Type O Rank 4 -0.832451 0.202168 -0.000000 0.000000 -0.037844 0.000000 -0.000000 0.453004 -0.000000 -0.113196 0.000000 0.000000 0.197884 -0.000000 0.000000 -0.000000 0.027601 0.000000 0.000000 -0.084861 -0.000000 -0.000000 -0.000000 0.008559 -0.000000 H1 -1.45365196 0.00000000 -1.12168732 Type H Rank 4 0.415973 -0.004289 -0.037414 -0.000000 0.014214 -0.000821 0.000000 0.017303 0.000000 0.058745 -0.070990 0.000000 -0.042183 0.000000 -0.036665 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 H2 1.45365196 0.00000000 -1.12168732 Type H Rank 4 0.415973 -0.004289 0.037414 -0.000000 0.014214 0.000821 0.000000 0.017303 -0.000000 0.058745 0.070990 0.000000 -0.042183 -0.000000 0.036665 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 End of distributed moment module Finish End of Input file. Stopping. Timing Report =============== Subroutine Number of Calls Time (minutes) main_parser 1 0.22 ... ... }}}